./iterations/neb0_image08_iter18_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 01:20:19
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 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 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 0.342 0.351 0.538- 43 1.64 39 1.65 35 1.66 41 1.68
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 0.320 0.599 0.616- 39 1.62 99 1.63 94 1.63 51 1.63
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 0.840 0.539- 51 1.61 57 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 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 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 0.814 0.656 0.653- 97 1.65 92 1.66 82 1.67 62 1.69
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.218 0.653- 95 1.63 78 1.63 96 1.66 76 1.69
31 0.601 0.500 0.721- 101 1.61 95 1.67 100 1.69 92 1.70
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 0.306 0.188 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 0.443 0.596- 10 1.62 7 1.65
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.68
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.562- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 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 0.867 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 0.931 0.543 0.678- 29 1.67 24 1.69
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 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 0.917 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 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.827 0.719 0.586- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.979 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.574 0.661- 24 1.66 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.399 0.620 0.677- 117 0.98 10 1.63
95 0.561 0.342 0.699- 30 1.63 31 1.67
96 0.544 0.275 0.586- 110 0.98 30 1.66
97 0.831 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.63
100 0.734 0.450 0.762- 115 0.98 31 1.69
101 0.509 0.583 0.767- 116 0.99 31 1.61
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 0.614 0.231 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.111 0.616 0.656- 99 0.98
115 0.811 0.511 0.768- 100 0.98
116 0.535 0.573 0.807- 101 0.99
117 0.369 0.678 0.709- 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
0.303785840 0.089091130 0.609189880
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341590220 0.350777050 0.537745650
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319737750 0.598693880 0.616056920
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340775870 0.840045970 0.538978730
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812999810 0.122106480 0.616718160
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832772130 0.353552470 0.536186070
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.814374420 0.655962190 0.652578770
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.836035550 0.856400360 0.545111060
0.964341260 0.388336600 0.650631790
0.544220590 0.218146830 0.652720150
0.600644750 0.500384410 0.720866890
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.305696080 0.188261450 0.552690980
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.355349900 0.443160030 0.596408130
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.193221380 0.406364730 0.514247250
0.261885800 0.073200270 0.356510000
0.151028610 0.074108860 0.637068450
0.008559350 0.147641230 0.336342060
0.896107440 0.231288820 0.657838820
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375493250 0.687641570 0.561718400
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372948420 0.943442330 0.591929350
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.182045110 0.866889380 0.519675800
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.931143300 0.543481150 0.677786290
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.782168400 0.200083400 0.555842450
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916518470 0.429687600 0.586119700
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.701011200 0.436851950 0.514507230
0.753356380 0.100451130 0.360046030
0.667761870 0.096567170 0.651382840
0.502812360 0.188906410 0.338139770
0.394184360 0.147723050 0.663004380
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.827339410 0.718660390 0.586317360
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885671360 0.978616780 0.593442450
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688496350 0.908210970 0.519259110
0.770772090 0.624976230 0.359995680
0.666587990 0.574315400 0.661209640
0.514737690 0.684396840 0.334435130
0.398722430 0.619640940 0.676744510
0.561126700 0.341941520 0.698847650
0.543578520 0.274601610 0.586048230
0.831085280 0.781565130 0.699255170
0.121143060 0.365269800 0.672350870
0.161341700 0.648881390 0.623139790
0.733583710 0.449600440 0.762008940
0.508753260 0.582925900 0.766745850
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
0.614267460 0.231161520 0.562090300
0.081454690 0.017076030 0.618621910
0.769289610 0.859428220 0.695253030
0.146804550 0.267956760 0.673365870
0.110659220 0.616145630 0.656359580
0.811420290 0.510989050 0.767695680
0.534726200 0.572906120 0.807223120
0.369405380 0.678185820 0.708626330
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
0.30378584 0.08909113 0.60918988
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34159022 0.35077705 0.53774565
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31973775 0.59869388 0.61605692
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34077587 0.84004597 0.53897873
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81299981 0.12210648 0.61671816
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83277213 0.35355247 0.53618607
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81437442 0.65596219 0.65257877
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83603555 0.85640036 0.54511106
0.96434126 0.38833660 0.65063179
0.54422059 0.21814683 0.65272015
0.60064475 0.50038441 0.72086689
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30569608 0.18826145 0.55269098
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35534990 0.44316003 0.59640813
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19322138 0.40636473 0.51424725
0.26188580 0.07320027 0.35651000
0.15102861 0.07410886 0.63706845
0.00855935 0.14764123 0.33634206
0.89610744 0.23128882 0.65783882
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37549325 0.68764157 0.56171840
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37294842 0.94344233 0.59192935
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18204511 0.86688938 0.51967580
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93114330 0.54348115 0.67778629
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78216840 0.20008340 0.55584245
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91651847 0.42968760 0.58611970
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70101120 0.43685195 0.51450723
0.75335638 0.10045113 0.36004603
0.66776187 0.09656717 0.65138284
0.50281236 0.18890641 0.33813977
0.39418436 0.14772305 0.66300438
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82733941 0.71866039 0.58631736
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88567136 0.97861678 0.59344245
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68849635 0.90821097 0.51925911
0.77077209 0.62497623 0.35999568
0.66658799 0.57431540 0.66120964
0.51473769 0.68439684 0.33443513
0.39872243 0.61964094 0.67674451
0.56112670 0.34194152 0.69884765
0.54357852 0.27460161 0.58604823
0.83108528 0.78156513 0.69925517
0.12114306 0.36526980 0.67235087
0.16134170 0.64888139 0.62313979
0.73358371 0.44960044 0.76200894
0.50875326 0.58292590 0.76674585
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
0.61426746 0.23116152 0.56209030
0.08145469 0.01707603 0.61862191
0.76928961 0.85942822 0.69525303
0.14680455 0.26795676 0.67336587
0.11065922 0.61614563 0.65635958
0.81142029 0.51098905 0.76769568
0.53472620 0.57290612 0.80722312
0.36940538 0.67818582 0.70862633
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96018644 0.86813248 14.27190557
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32856441 3.41808382 12.59813301
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11562695 5.83386475 14.43278438
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.32062913 8.18567675 12.62702121
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92213031 1.18984462 14.44827570
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11479812 3.44512840 12.56159567
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.93552495 6.39190549 15.28840660
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14659793 8.34503916 12.77068748
9.39684983 3.78407610 15.24279337
5.30305958 2.12569252 15.29171880
5.85287465 4.87590581 16.88823882
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.97880043 1.83447981 12.94826742
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.46264314 4.31829314 13.97245882
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.88281096 3.95974797 12.04762001
2.55189904 0.71328685 8.35220220
1.47167110 0.72214045 14.92503578
0.08340505 1.43866339 7.87971415
8.73195765 2.25375227 15.41163737
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65892639 6.70059950 13.15975893
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63412875 9.19320397 13.86753139
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77390581 8.44724752 12.17479835
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.07335828 5.29585424 15.87896031
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.62169918 1.94967668 13.02209905
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93084926 4.18701347 13.73142477
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.83087746 4.25682519 12.05371074
7.34094564 0.97882796 8.43504318
6.50688535 0.94098141 15.26038873
4.89956454 1.84076451 7.92183033
3.84105854 1.43946067 15.53265445
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.06185996 7.00285681 13.73605549
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63026515 9.53595506 13.90297982
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70892875 8.84989832 12.16503627
7.51064989 6.08996838 8.43386359
6.49544668 5.59631304 15.49060786
5.01576877 6.66898182 7.83503921
3.88527895 6.03797960 15.85455382
5.46779813 3.33198759 16.37237911
5.29680304 2.67580596 13.72975040
8.09836092 7.61582073 16.38192636
1.18045674 3.55930582 15.75162103
1.57216515 6.32290791 14.59871960
7.14827442 4.38105056 17.85210160
4.95745457 5.68021651 17.96307642
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
5.98561870 2.25251182 13.16847168
0.79372056 0.16639430 14.49287615
7.49620413 8.37454359 16.28816551
1.43051051 2.61105642 15.77540013
1.07829885 6.00392019 15.37698221
7.90673896 4.97924082 17.98532873
5.21054321 5.58258056 18.91136494
3.59960423 6.60845965 16.60147090
--------------------------------------------------------------------------------------------------------
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) : 0.4233046E+04 (-0.2385723E+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 = 46080.73539779
-Hartree energ DENC = -76194.90524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60518981
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01894994
eigenvalues EBANDS = -1925.46822168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.04598560 eV
energy without entropy = 4233.02703566 energy(sigma->0) = 4233.03966895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4659756E+04 (-0.4560620E+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 = 46080.73539779
-Hartree energ DENC = -76194.90524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60518981
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01279374
eigenvalues EBANDS = -6585.21816088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.71010981 eV
energy without entropy = -426.72290355 energy(sigma->0) = -426.71437439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5157312E+03 (-0.5134809E+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 = 46080.73539779
-Hartree energ DENC = -76194.90524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60518981
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03204122
eigenvalues EBANDS = -7100.96863176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.44133320 eV
energy without entropy = -942.47337442 energy(sigma->0) = -942.45201361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1236173E+02 (-0.1231576E+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 = 46080.73539779
-Hartree energ DENC = -76194.90524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60518981
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03386198
eigenvalues EBANDS = -7113.33217948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.80306016 eV
energy without entropy = -954.83692214 energy(sigma->0) = -954.81434749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4015227E+00 (-0.4009913E+00)
number of electron 560.0000566 magnetization
augmentation part 51.8752134 magnetization
Broyden mixing:
rms(total) = 0.81061E+01 rms(broyden)= 0.81004E+01
rms(prec ) = 0.84186E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -76194.90524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.60518981
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03322300
eigenvalues EBANDS = -7113.73306319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20458285 eV
energy without entropy = -955.23780586 energy(sigma->0) = -955.21565719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080037E+03 (-0.4707009E+02)
number of electron 560.0000480 magnetization
augmentation part 42.2290205 magnetization
Broyden mixing:
rms(total) = 0.37518E+01 rms(broyden)= 0.37495E+01
rms(prec ) = 0.37851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -77516.00401980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.38669316
PAW double counting = 45804.10359118 -45407.43062168
entropy T*S EENTRO = 0.02538199
eigenvalues EBANDS = -5744.73448746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20089382 eV
energy without entropy = -847.22627581 energy(sigma->0) = -847.20935448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4947788E+00 (-0.1450078E+01)
number of electron 560.0000477 magnetization
augmentation part 41.5496364 magnetization
Broyden mixing:
rms(total) = 0.14579E+01 rms(broyden)= 0.14577E+01
rms(prec ) = 0.14868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.2757 1.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -77734.98131538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.41513294
PAW double counting = 65287.23542285 -64890.22011801
entropy T*S EENTRO = 0.01591129
eigenvalues EBANDS = -5536.62371751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70611503 eV
energy without entropy = -846.72202632 energy(sigma->0) = -846.71141879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3744708E+00 (-0.9513428E-01)
number of electron 560.0000479 magnetization
augmentation part 41.7614721 magnetization
Broyden mixing:
rms(total) = 0.59797E+00 rms(broyden)= 0.59795E+00
rms(prec ) = 0.61649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
1.0862 1.0862 2.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -77842.80882604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.35010090
PAW double counting = 75179.52798568 -74782.55460176
entropy T*S EENTRO = 0.01308600
eigenvalues EBANDS = -5432.31195780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33164423 eV
energy without entropy = -846.34473024 energy(sigma->0) = -846.33600624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.8702995E-01 (-0.4331577E-01)
number of electron 560.0000478 magnetization
augmentation part 41.6875005 magnetization
Broyden mixing:
rms(total) = 0.87884E-01 rms(broyden)= 0.87840E-01
rms(prec ) = 0.10188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.5152 1.0379 1.0379 1.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -77982.74610771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31691698
PAW double counting = 83075.22691012 -82678.81460088
entropy T*S EENTRO = 0.01310167
eigenvalues EBANDS = -5297.69340325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24461428 eV
energy without entropy = -846.25771595 energy(sigma->0) = -846.24898150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8487948E-02 (-0.6772781E-02)
number of electron 560.0000478 magnetization
augmentation part 41.6459707 magnetization
Broyden mixing:
rms(total) = 0.56327E-01 rms(broyden)= 0.56297E-01
rms(prec ) = 0.68825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
2.5537 1.7358 1.0313 1.0313 0.6969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78011.57170762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83516328
PAW double counting = 82547.81906658 -82151.36554053
entropy T*S EENTRO = 0.01446897
eigenvalues EBANDS = -5269.42014580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23612633 eV
energy without entropy = -846.25059530 energy(sigma->0) = -846.24094932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9168091E-02 (-0.7692460E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6588181 magnetization
Broyden mixing:
rms(total) = 0.30333E-01 rms(broyden)= 0.30324E-01
rms(prec ) = 0.44252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
2.5036 2.2590 1.0501 1.0501 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78029.18711294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.98184047
PAW double counting = 82320.82449891 -81924.27796402
entropy T*S EENTRO = 0.01678001
eigenvalues EBANDS = -5252.03756944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22695824 eV
energy without entropy = -846.24373825 energy(sigma->0) = -846.23255158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1025666E-01 (-0.8480482E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6609202 magnetization
Broyden mixing:
rms(total) = 0.31367E-01 rms(broyden)= 0.31223E-01
rms(prec ) = 0.43066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.5041 2.2669 1.0072 1.0072 1.0507 1.0507 0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78053.64123083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12696725
PAW double counting = 82034.84004578 -81638.22654706
entropy T*S EENTRO = 0.02749858
eigenvalues EBANDS = -5227.79600409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21670158 eV
energy without entropy = -846.24420016 energy(sigma->0) = -846.22586777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1157971E-02 (-0.5596847E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6620302 magnetization
Broyden mixing:
rms(total) = 0.34716E-01 rms(broyden)= 0.34688E-01
rms(prec ) = 0.46625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.5063 2.2606 1.0061 1.0061 1.0540 1.0540 0.1130 0.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78055.23225076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13268554
PAW double counting = 82031.43269170 -81634.81638756
entropy T*S EENTRO = 0.03037940
eigenvalues EBANDS = -5226.21523072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21554361 eV
energy without entropy = -846.24592301 energy(sigma->0) = -846.22567008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.9819405E-04 (-0.1800791E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6623315 magnetization
Broyden mixing:
rms(total) = 0.34166E-01 rms(broyden)= 0.34165E-01
rms(prec ) = 0.45996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.4515 2.4515 1.0538 1.0538 1.0215 1.0215 0.5937 0.4839 0.4839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78055.15180484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13191713
PAW double counting = 82031.73280705 -81635.11700161
entropy T*S EENTRO = 0.02993753
eigenvalues EBANDS = -5226.29386946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21544541 eV
energy without entropy = -846.24538294 energy(sigma->0) = -846.22542459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.1514202E-02 (-0.1461221E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6613305 magnetization
Broyden mixing:
rms(total) = 0.28612E-01 rms(broyden)= 0.28557E-01
rms(prec ) = 0.37231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.0160 2.5302 0.8655 1.1245 1.1245 1.0180 1.0180 0.8916 0.5404 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78059.87091740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16928981
PAW double counting = 81982.44551542 -81585.82805270
entropy T*S EENTRO = 0.02288401
eigenvalues EBANDS = -5221.60824755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21695962 eV
energy without entropy = -846.23984362 energy(sigma->0) = -846.22458762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3813
total energy-change (2. order) :-0.2561538E-02 (-0.5614184E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6640497 magnetization
Broyden mixing:
rms(total) = 0.34304E-01 rms(broyden)= 0.34223E-01
rms(prec ) = 0.37906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
3.0396 2.5303 0.9192 1.0172 1.0172 1.1239 1.1239 0.8479 0.8479 0.5967
0.5541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78072.24914335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23703608
PAW double counting = 81918.54309178 -81521.90065312
entropy T*S EENTRO = 0.01486792
eigenvalues EBANDS = -5209.31728926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21952115 eV
energy without entropy = -846.23438907 energy(sigma->0) = -846.22447713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.3766833E-02 (-0.4529198E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6640432 magnetization
Broyden mixing:
rms(total) = 0.36451E-01 rms(broyden)= 0.36437E-01
rms(prec ) = 0.39501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.0297 2.5400 0.9478 0.9721 0.9721 1.1223 1.1223 0.9453 0.9453 0.8038
0.5228 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78075.33270787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24441518
PAW double counting = 81953.98485991 -81557.34573436
entropy T*S EENTRO = 0.01217800
eigenvalues EBANDS = -5206.23886763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22328799 eV
energy without entropy = -846.23546599 energy(sigma->0) = -846.22734732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.4268883E-02 (-0.3076065E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6628826 magnetization
Broyden mixing:
rms(total) = 0.41662E-01 rms(broyden)= 0.41660E-01
rms(prec ) = 0.45093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
3.0522 2.5401 0.8204 0.8204 1.0547 1.0547 1.1332 1.1332 0.9727 0.9727
0.8353 0.5301 0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78075.90935017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25144102
PAW double counting = 81964.89983882 -81568.26821620
entropy T*S EENTRO = 0.01165341
eigenvalues EBANDS = -5205.66549253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22755687 eV
energy without entropy = -846.23921028 energy(sigma->0) = -846.23144134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1767884E-02 (-0.2595372E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6627048 magnetization
Broyden mixing:
rms(total) = 0.44979E-01 rms(broyden)= 0.44978E-01
rms(prec ) = 0.48779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
3.0610 2.5248 1.0160 1.0160 1.1067 1.1067 1.1455 1.1455 1.0168 1.0168
0.8789 0.5291 0.5291 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78075.15930492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25060713
PAW double counting = 81965.34344056 -81568.71393107
entropy T*S EENTRO = 0.01161830
eigenvalues EBANDS = -5206.41432354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22932476 eV
energy without entropy = -846.24094305 energy(sigma->0) = -846.23319752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6054272E-03 (-0.3842787E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6628299 magnetization
Broyden mixing:
rms(total) = 0.42225E-01 rms(broyden)= 0.42225E-01
rms(prec ) = 0.45786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
3.3608 1.7453 2.5268 1.0688 1.6974 1.2835 1.2835 1.0689 1.0689 1.0857
0.9084 0.7319 0.5679 0.5679 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78077.08124663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25553737
PAW double counting = 81977.72298838 -81581.09371105
entropy T*S EENTRO = 0.01164251
eigenvalues EBANDS = -5204.49649870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22871933 eV
energy without entropy = -846.24036184 energy(sigma->0) = -846.23260017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.2488743E-02 (-0.1269092E-02)
number of electron 560.0000478 magnetization
augmentation part 41.6622273 magnetization
Broyden mixing:
rms(total) = 0.30991E-01 rms(broyden)= 0.30966E-01
rms(prec ) = 0.33410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
4.1912 2.2367 2.4903 2.4903 1.0527 1.1538 1.1538 1.0530 1.0530 1.0238
1.0238 0.7563 0.7563 0.5514 0.5514 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78094.54710685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.29209199
PAW double counting = 82027.22906350 -81630.59254298
entropy T*S EENTRO = 0.01761598
eigenvalues EBANDS = -5187.07792101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22623058 eV
energy without entropy = -846.24384657 energy(sigma->0) = -846.23210258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.8810921E-02 (-0.1457885E-02)
number of electron 560.0000478 magnetization
augmentation part 41.6619609 magnetization
Broyden mixing:
rms(total) = 0.40806E-01 rms(broyden)= 0.40712E-01
rms(prec ) = 0.44156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
4.4066 2.3165 2.6102 2.5018 1.0510 1.1653 1.1653 1.0517 1.0517 1.0041
1.0041 0.7176 0.7176 0.5697 0.5697 0.4720 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78104.23568187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30595999
PAW double counting = 82061.97866375 -81665.33508288
entropy T*S EENTRO = 0.03741043
eigenvalues EBANDS = -5177.42125786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21741966 eV
energy without entropy = -846.25483009 energy(sigma->0) = -846.22988981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1539679E-04 (-0.7255541E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6605875 magnetization
Broyden mixing:
rms(total) = 0.23552E-01 rms(broyden)= 0.23502E-01
rms(prec ) = 0.25313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
4.4452 2.2347 2.5885 2.5103 1.0523 1.2124 1.2124 1.0450 1.0450 0.9738
0.9738 0.7445 0.7445 0.5483 0.5483 0.4454 0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78105.88836219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30915521
PAW double counting = 82068.03287637 -81671.39196200
entropy T*S EENTRO = 0.04011783
eigenvalues EBANDS = -5175.77182906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21743506 eV
energy without entropy = -846.25755289 energy(sigma->0) = -846.23080767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.1615430E-02 (-0.4003946E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6608920 magnetization
Broyden mixing:
rms(total) = 0.41889E-01 rms(broyden)= 0.41816E-01
rms(prec ) = 0.46816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
4.6619 2.3056 2.6754 2.5003 1.0508 1.2112 1.2112 1.0556 1.0556 1.0193
1.0193 0.5795 0.5795 0.7225 0.6286 0.6286 0.5272 0.4465 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78104.61735138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30714660
PAW double counting = 82065.92414816 -81669.28166374
entropy T*S EENTRO = 0.03828425
eigenvalues EBANDS = -5177.04218317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21905049 eV
energy without entropy = -846.25733474 energy(sigma->0) = -846.23181191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.8844176E-03 (-0.4474093E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6609805 magnetization
Broyden mixing:
rms(total) = 0.34624E-01 rms(broyden)= 0.34613E-01
rms(prec ) = 0.37905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
4.6917 2.3667 2.6736 2.4915 1.0502 1.2068 1.2068 1.0431 1.0431 1.0582
1.0582 0.7364 0.7364 0.7376 0.6207 0.6207 0.5585 0.4602 0.3221 0.3221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78106.49975781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30606862
PAW double counting = 82072.87374160 -81676.23304963
entropy T*S EENTRO = 0.04066044
eigenvalues EBANDS = -5175.15839808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21816607 eV
energy without entropy = -846.25882652 energy(sigma->0) = -846.23171955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.2175527E-03 (-0.5102288E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6601371 magnetization
Broyden mixing:
rms(total) = 0.28095E-01 rms(broyden)= 0.27815E-01
rms(prec ) = 0.30739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
4.6937 2.3705 2.6744 2.4913 1.0501 1.2059 1.2059 1.0420 1.0420 1.0581
1.0581 0.7324 0.7324 0.7254 0.6153 0.6153 0.5895 0.4566 0.3425 0.3425
0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.55061608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30732093
PAW double counting = 82072.99272176 -81676.35095475
entropy T*S EENTRO = 0.04731093
eigenvalues EBANDS = -5173.11630009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21794852 eV
energy without entropy = -846.26525945 energy(sigma->0) = -846.23371883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) : 0.1137151E-03 (-0.3125109E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6601647 magnetization
Broyden mixing:
rms(total) = 0.25031E-01 rms(broyden)= 0.25031E-01
rms(prec ) = 0.27316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
4.8308 2.3687 2.7216 2.4766 1.0502 1.2433 1.2433 0.9087 0.9087 1.0876
1.0876 1.0715 1.0715 0.5439 0.7685 0.6655 0.6655 0.5104 0.5104 0.4297
0.3468 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.27114013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30654261
PAW double counting = 82072.64958858 -81676.00753461
entropy T*S EENTRO = 0.04687570
eigenvalues EBANDS = -5173.39473574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21783481 eV
energy without entropy = -846.26471051 energy(sigma->0) = -846.23346004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1938688E-03 (-0.1876939E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6595834 magnetization
Broyden mixing:
rms(total) = 0.25917E-01 rms(broyden)= 0.25906E-01
rms(prec ) = 0.27850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
4.9165 2.3571 2.7440 2.4789 1.0507 0.9422 1.2394 1.2394 0.9665 0.9665
1.0835 1.0835 1.0777 1.0777 0.7990 0.6387 0.6387 0.3809 0.3809 0.4795
0.4795 0.4184 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.55603010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30812091
PAW double counting = 82070.36439462 -81673.72190655
entropy T*S EENTRO = 0.04777509
eigenvalues EBANDS = -5173.11295142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21802867 eV
energy without entropy = -846.26580376 energy(sigma->0) = -846.23395370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1945591E-03 (-0.7200477E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6594673 magnetization
Broyden mixing:
rms(total) = 0.25471E-01 rms(broyden)= 0.25468E-01
rms(prec ) = 0.27308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
4.9060 2.3067 2.7414 2.4774 1.3967 1.0497 1.2318 1.2318 1.0170 1.0170
1.0780 1.0780 1.0779 1.0779 0.8008 0.6334 0.6334 0.4400 0.4400 0.4981
0.4981 0.4299 0.3577 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.56799765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30995072
PAW double counting = 82067.81851493 -81671.17580385
entropy T*S EENTRO = 0.04653498
eigenvalues EBANDS = -5173.10199114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21822323 eV
energy without entropy = -846.26475821 energy(sigma->0) = -846.23373489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1630150E-03 (-0.2657253E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6593698 magnetization
Broyden mixing:
rms(total) = 0.26894E-01 rms(broyden)= 0.26885E-01
rms(prec ) = 0.28844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
5.0131 2.2933 2.2933 2.7369 2.4886 1.0500 1.0621 1.0621 1.2102 1.2102
1.0733 1.0733 1.0758 1.0758 0.7015 0.7015 0.7856 0.6561 0.6561 0.5094
0.5094 0.5148 0.4349 0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.29098275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31080839
PAW double counting = 82065.15442604 -81668.51164573
entropy T*S EENTRO = 0.04520468
eigenvalues EBANDS = -5173.37876567
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21838625 eV
energy without entropy = -846.26359093 energy(sigma->0) = -846.23345448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.2911732E-03 (-0.6553573E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6593417 magnetization
Broyden mixing:
rms(total) = 0.23700E-01 rms(broyden)= 0.23678E-01
rms(prec ) = 0.25510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
5.1492 2.9696 2.5561 2.7648 2.4789 1.0500 1.1837 1.1837 1.0348 1.0348
1.0196 1.0196 1.0937 1.0937 1.0625 1.0625 0.8441 0.6702 0.6702 0.5134
0.5134 0.5055 0.5055 0.4321 0.3942 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.96802598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31160576
PAW double counting = 82061.69680525 -81665.05360578
entropy T*S EENTRO = 0.04450831
eigenvalues EBANDS = -5172.70253378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21867742 eV
energy without entropy = -846.26318573 energy(sigma->0) = -846.23351353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.4649060E-03 (-0.1520638E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6592549 magnetization
Broyden mixing:
rms(total) = 0.22794E-01 rms(broyden)= 0.22791E-01
rms(prec ) = 0.24636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
5.3340 4.3070 2.4626 2.7921 2.4544 1.0500 1.3800 1.3800 1.0668 1.0668
1.1484 1.1484 1.1917 1.0626 1.0378 1.0378 0.8177 0.7025 0.7025 0.6233
0.5911 0.5911 0.5299 0.5299 0.4330 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.14064024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31115250
PAW double counting = 82058.16255553 -81661.51892696
entropy T*S EENTRO = 0.04235220
eigenvalues EBANDS = -5172.52820414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21914233 eV
energy without entropy = -846.26149453 energy(sigma->0) = -846.23325973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.8600851E-03 (-0.3883544E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6595457 magnetization
Broyden mixing:
rms(total) = 0.20578E-01 rms(broyden)= 0.20553E-01
rms(prec ) = 0.22052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
6.0624 5.5981 2.4376 2.8211 2.4720 1.0500 1.5316 1.5316 1.1022 1.1022
1.1773 1.1773 1.1376 1.1147 1.0405 1.0405 0.7762 0.7762 0.8032 0.6783
0.6783 0.5368 0.5368 0.5439 0.5439 0.4329 0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.12225836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30942285
PAW double counting = 82052.26167699 -81655.61798073
entropy T*S EENTRO = 0.03705866
eigenvalues EBANDS = -5172.54049061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22000241 eV
energy without entropy = -846.25706107 energy(sigma->0) = -846.23235530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.2086710E-02 (-0.1636854E-03)
number of electron 560.0000479 magnetization
augmentation part 41.6589828 magnetization
Broyden mixing:
rms(total) = 0.28093E-01 rms(broyden)= 0.28024E-01
rms(prec ) = 0.31884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
6.0945 5.6006 2.4377 2.8322 2.4704 1.0500 1.5287 1.5287 1.1007 1.1007
1.1716 1.1716 1.1669 1.0885 1.0279 1.0279 0.7622 0.7622 0.8064 0.6664
0.6664 0.5286 0.5286 0.5279 0.5279 0.4324 0.3937 0.3937 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.15682881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31194880
PAW double counting = 82045.60151281 -81648.95909463
entropy T*S EENTRO = 0.03358311
eigenvalues EBANDS = -5171.50577918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22208912 eV
energy without entropy = -846.25567223 energy(sigma->0) = -846.23328349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3094604E-03 (-0.2247545E-03)
number of electron 560.0000479 magnetization
augmentation part 41.6588201 magnetization
Broyden mixing:
rms(total) = 0.29741E-01 rms(broyden)= 0.29739E-01
rms(prec ) = 0.33402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
5.9938 5.5928 2.4398 2.8279 2.4706 1.0500 1.5218 1.5218 1.0864 1.0864
1.1757 1.1757 1.1467 1.1141 1.0248 1.0248 0.7316 0.7316 0.8106 0.6411
0.6411 0.5544 0.5544 0.5343 0.5343 0.4325 0.3938 0.3938 0.3138 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.02342462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31322929
PAW double counting = 82043.19376110 -81646.55226500
entropy T*S EENTRO = 0.03300092
eigenvalues EBANDS = -5171.63926906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22239858 eV
energy without entropy = -846.25539950 energy(sigma->0) = -846.23339889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.2081597E-03 (-0.4242669E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6588240 magnetization
Broyden mixing:
rms(total) = 0.27913E-01 rms(broyden)= 0.27911E-01
rms(prec ) = 0.31174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
5.8145 5.5719 2.4439 2.8308 2.4686 1.0500 1.5064 1.5064 1.0733 1.0733
1.1700 1.1700 1.1322 1.1322 1.0299 1.0299 0.7104 0.7104 0.7829 0.4686
0.4686 0.5803 0.5803 0.5713 0.5713 0.5244 0.5244 0.3938 0.3938 0.4408
0.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.88702309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31355780
PAW double counting = 82043.44597880 -81646.80468515
entropy T*S EENTRO = 0.03292720
eigenvalues EBANDS = -5171.77551477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22219042 eV
energy without entropy = -846.25511763 energy(sigma->0) = -846.23316616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) : 0.3248157E-03 (-0.3116796E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6589615 magnetization
Broyden mixing:
rms(total) = 0.23854E-01 rms(broyden)= 0.23839E-01
rms(prec ) = 0.26201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
5.4494 5.5800 2.4444 2.8108 2.4768 1.6561 1.6561 1.0500 0.9732 1.0865
1.0865 1.2020 1.2020 1.1056 1.1056 1.0544 1.0544 0.6250 0.6250 0.7473
0.7473 0.6963 0.6963 0.5512 0.5512 0.5448 0.5448 0.5690 0.5690 0.4332
0.3939 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.49907548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31365452
PAW double counting = 82042.06241157 -81645.42145589
entropy T*S EENTRO = 0.03265887
eigenvalues EBANDS = -5172.16262799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22186561 eV
energy without entropy = -846.25452448 energy(sigma->0) = -846.23275190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.4919559E-04 (-0.1508850E-04)
number of electron 560.0000479 magnetization
augmentation part 41.6594657 magnetization
Broyden mixing:
rms(total) = 0.24194E-01 rms(broyden)= 0.24192E-01
rms(prec ) = 0.26745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
5.6159 3.5094 2.7008 2.2604 2.8119 2.4978 1.9786 1.9786 1.0500 1.1066
1.1066 1.2696 1.2696 1.0856 1.0856 1.0123 1.0123 0.8095 0.8095 0.6535
0.6535 0.8263 0.6567 0.6567 0.5555 0.5555 0.5315 0.5315 0.5402 0.5402
0.4330 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.68790884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30981062
PAW double counting = 82052.33080034 -81655.68568775
entropy T*S EENTRO = 0.03396240
eigenvalues EBANDS = -5171.97536197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22181641 eV
energy without entropy = -846.25577882 energy(sigma->0) = -846.23313721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.7585867E-03 (-0.1360790E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6591107 magnetization
Broyden mixing:
rms(total) = 0.25901E-01 rms(broyden)= 0.25851E-01
rms(prec ) = 0.27905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
5.5937 3.1307 3.1307 2.3989 2.8167 2.5011 2.1076 2.1076 1.0500 1.1111
1.1111 1.2668 1.2668 1.0813 1.0813 0.9993 0.9993 0.8447 0.8447 0.6263
0.6263 0.8136 0.6453 0.6453 0.5525 0.5525 0.5498 0.5498 0.5420 0.4331
0.5085 0.5085 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.15624368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30943677
PAW double counting = 82073.55628746 -81676.90315729
entropy T*S EENTRO = 0.03802901
eigenvalues EBANDS = -5172.51797886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22105782 eV
energy without entropy = -846.25908683 energy(sigma->0) = -846.23373416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2805026E-03 (-0.9432669E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6588152 magnetization
Broyden mixing:
rms(total) = 0.28053E-01 rms(broyden)= 0.28044E-01
rms(prec ) = 0.30265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
5.6392 3.0822 3.0822 2.3857 2.8200 2.5000 2.1042 2.1042 1.0500 1.1276
1.1276 1.2670 1.2670 1.0835 1.0835 1.0028 1.0028 0.8639 0.8639 0.3591
0.6477 0.6477 0.8181 0.6677 0.6677 0.6077 0.5609 0.5609 0.5442 0.5442
0.5353 0.5353 0.4330 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.01208816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30963122
PAW double counting = 82075.49359373 -81678.83851858
entropy T*S EENTRO = 0.04008005
eigenvalues EBANDS = -5172.66604437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22077732 eV
energy without entropy = -846.26085737 energy(sigma->0) = -846.23413734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1603019E-03 (-0.2190917E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6589471 magnetization
Broyden mixing:
rms(total) = 0.28310E-01 rms(broyden)= 0.28307E-01
rms(prec ) = 0.30846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
5.6460 3.1916 3.1916 2.4058 2.8179 2.4991 2.1001 2.1001 1.0500 1.1257
1.1257 1.2770 1.2770 1.0854 1.0854 1.0134 1.0134 0.8487 0.8487 0.6000
0.6000 0.6314 0.6314 0.8058 0.6546 0.6546 0.5987 0.5712 0.5712 0.5472
0.5472 0.5402 0.5402 0.4330 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.88873399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31048651
PAW double counting = 82074.88220860 -81678.22644822
entropy T*S EENTRO = 0.03970085
eigenvalues EBANDS = -5172.79072016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22093762 eV
energy without entropy = -846.26063848 energy(sigma->0) = -846.23417124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.9208722E-04 (-0.9541330E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6588649 magnetization
Broyden mixing:
rms(total) = 0.32001E-01 rms(broyden)= 0.31995E-01
rms(prec ) = 0.35149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3309
5.6927 3.4202 3.4202 2.4243 2.8461 2.3817 2.3817 2.4983 1.0500 1.3827
1.3827 1.2183 1.2183 1.2899 1.2899 1.0995 1.0995 0.9946 0.9946 0.9020
0.9020 0.6825 0.6825 0.8203 0.7330 0.7330 0.5947 0.5947 0.5455 0.5455
0.5483 0.5483 0.5520 0.5520 0.4330 0.3940 0.3940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78108.80833734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31024611
PAW double counting = 82073.03181600 -81676.37472002
entropy T*S EENTRO = 0.04101594
eigenvalues EBANDS = -5172.87343502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22084554 eV
energy without entropy = -846.26186148 energy(sigma->0) = -846.23451752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) : 0.1822257E-02 (-0.3091322E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6587747 magnetization
Broyden mixing:
rms(total) = 0.35324E-01 rms(broyden)= 0.35310E-01
rms(prec ) = 0.38987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
5.6855 3.2055 3.2055 2.4253 2.6067 2.6067 2.8186 2.5054 1.0500 1.4066
1.4066 1.2136 1.2136 1.2812 1.2812 1.0933 1.0933 1.0111 1.0111 0.9115
0.9115 0.6872 0.6872 0.7345 0.7345 0.7219 0.5931 0.5931 0.3940 0.3940
0.5814 0.5814 0.5377 0.5377 0.5065 0.5065 0.4328 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.24432963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30387860
PAW double counting = 82063.46970569 -81666.80710916
entropy T*S EENTRO = 0.05059884
eigenvalues EBANDS = -5172.44433640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21902328 eV
energy without entropy = -846.26962212 energy(sigma->0) = -846.23588956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.9480505E-03 (-0.3289057E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6593920 magnetization
Broyden mixing:
rms(total) = 0.31335E-01 rms(broyden)= 0.31300E-01
rms(prec ) = 0.34139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
5.7026 3.1209 3.1209 2.4258 2.5316 2.5316 2.8321 2.4995 1.0500 1.4298
1.4298 1.2182 1.2182 1.2720 1.2720 1.0953 1.0953 0.9157 0.9157 0.9713
0.9713 0.6870 0.6870 0.7672 0.7672 0.5970 0.5970 0.6914 0.6914 0.5375
0.5375 0.5563 0.5563 0.5433 0.4330 0.3940 0.3940 0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78109.69415364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30334794
PAW double counting = 82066.73401919 -81670.07106807
entropy T*S EENTRO = 0.05733029
eigenvalues EBANDS = -5172.00011973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21807523 eV
energy without entropy = -846.27540552 energy(sigma->0) = -846.23718533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1150661E-03 (-0.1445280E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6591342 magnetization
Broyden mixing:
rms(total) = 0.29155E-01 rms(broyden)= 0.29087E-01
rms(prec ) = 0.32045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
5.7010 3.1198 3.1198 2.4259 2.5666 2.5666 2.8342 2.4993 1.0500 1.3990
1.3990 1.2351 1.2351 1.2552 1.2552 1.0966 1.0966 0.9297 0.9297 0.9087
0.9087 0.6881 0.6881 0.8117 0.8117 0.6939 0.6939 0.5995 0.5995 0.5362
0.5362 0.5507 0.5507 0.5439 0.4330 0.3940 0.3940 0.2418 0.2418 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.37905442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30416958
PAW double counting = 82073.07060983 -81676.40626012
entropy T*S EENTRO = 0.06083169
eigenvalues EBANDS = -5171.32082552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21796016 eV
energy without entropy = -846.27879185 energy(sigma->0) = -846.23823739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2843080E-04 (-0.2569287E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6589846 magnetization
Broyden mixing:
rms(total) = 0.28262E-01 rms(broyden)= 0.28257E-01
rms(prec ) = 0.31299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
5.7783 3.0850 3.0850 2.4259 2.6405 2.6405 2.8287 2.5003 1.0500 1.3635
1.3635 1.2579 1.2579 1.2320 1.2320 1.0972 1.0972 0.9416 0.9416 0.9473
0.9473 0.6900 0.6900 0.2947 0.2947 0.8212 0.7698 0.7698 0.6004 0.6004
0.5645 0.5645 0.5594 0.5594 0.5357 0.5357 0.4330 0.3940 0.3940 0.2214
0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.41538282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30414950
PAW double counting = 82072.99232236 -81676.32792515
entropy T*S EENTRO = 0.06099348
eigenvalues EBANDS = -5171.28471476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21798859 eV
energy without entropy = -846.27898208 energy(sigma->0) = -846.23831975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.2193621E-03 ( 0.3566845E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6589911 magnetization
Broyden mixing:
rms(total) = 0.29008E-01 rms(broyden)= 0.29007E-01
rms(prec ) = 0.32254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
5.7552 3.0195 3.0195 2.4260 2.7370 2.7370 2.8321 2.4990 1.0500 1.3503
1.3503 1.2735 1.2735 1.2236 1.2236 0.3527 0.3527 1.1020 1.1020 0.9370
0.9370 0.9539 0.9539 0.6911 0.6911 0.8154 0.7577 0.7577 0.5990 0.5990
0.5728 0.5728 0.5354 0.5354 0.5558 0.5558 0.4330 0.3940 0.3940 0.2634
0.2634 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.45767387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30359910
PAW double counting = 82073.51878113 -81676.85383837
entropy T*S EENTRO = 0.06213132
eigenvalues EBANDS = -5171.24333732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21776923 eV
energy without entropy = -846.27990055 energy(sigma->0) = -846.23847967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3553989E-04 (-0.7247647E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6590445 magnetization
Broyden mixing:
rms(total) = 0.28268E-01 rms(broyden)= 0.28268E-01
rms(prec ) = 0.31406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
5.7350 3.0830 3.0830 2.4258 2.6211 2.6211 2.8346 2.4878 1.0500 1.3515
1.3515 1.2609 1.2609 1.2090 1.2090 0.6094 0.6094 1.1030 1.1030 0.9455
0.9455 0.9594 0.9594 0.6926 0.6926 0.2406 0.7179 0.7179 0.7981 0.7523
0.5931 0.5931 0.5355 0.5355 0.5402 0.5402 0.3940 0.3940 0.4335 0.4541
0.4541 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.46936179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30373052
PAW double counting = 82073.43077058 -81676.76597853
entropy T*S EENTRO = 0.06161022
eigenvalues EBANDS = -5171.23114456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21780477 eV
energy without entropy = -846.27941499 energy(sigma->0) = -846.23834151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) : 0.1735031E-04 (-0.1228373E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6588791 magnetization
Broyden mixing:
rms(total) = 0.25769E-01 rms(broyden)= 0.25762E-01
rms(prec ) = 0.28369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
5.8910 3.0403 3.0403 2.4259 2.8437 2.4486 2.4486 2.4735 1.0500 1.2893
1.2893 1.3118 1.3118 1.2695 1.2695 1.1866 1.1866 1.1042 1.1042 0.9106
0.9106 0.9128 0.9128 0.9135 0.2559 0.7008 0.7008 0.7685 0.7685 0.6420
0.6420 0.5430 0.5430 0.5421 0.5421 0.5417 0.5417 0.4330 0.3940 0.3940
0.4951 0.4951 0.4403 0.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.30431119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30510922
PAW double counting = 82074.51597999 -81677.85161242
entropy T*S EENTRO = 0.06035009
eigenvalues EBANDS = -5171.39587189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21778742 eV
energy without entropy = -846.27813751 energy(sigma->0) = -846.23790412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) :-0.1236305E-03 (-0.2326206E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6579424 magnetization
Broyden mixing:
rms(total) = 0.27888E-01 rms(broyden)= 0.27868E-01
rms(prec ) = 0.31297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
5.9968 2.9045 2.9045 2.4610 2.4610 2.0277 2.5445 1.6828 1.6828 1.2224
1.8166 1.4234 1.4234 1.2400 1.2400 1.1589 1.1589 0.2869 0.9629 0.9629
0.7175 0.7175 0.5766 0.5766 0.7826 0.7826 0.2935 0.2935 0.4674 0.4674
0.7443 0.6561 0.6561 0.5921 0.5921 0.5890 0.4788 0.4788 0.3960 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.93721579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31041203
PAW double counting = 82082.79018183 -81686.12867952
entropy T*S EENTRO = 0.06172411
eigenvalues EBANDS = -5170.76690250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21791105 eV
energy without entropy = -846.27963516 energy(sigma->0) = -846.23848575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.7705706E-03 (-0.2345454E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6573903 magnetization
Broyden mixing:
rms(total) = 0.39780E-01 rms(broyden)= 0.39733E-01
rms(prec ) = 0.45524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
6.3727 2.7614 2.7614 1.9411 2.1255 2.1255 2.3770 2.3770 2.5605 1.2234
1.8213 1.5182 1.5182 1.0797 1.0797 0.2964 1.0998 1.0998 0.9947 0.9947
0.7444 0.7444 0.5923 0.5923 0.8344 0.8344 0.3084 0.3084 0.4761 0.4761
0.7654 0.6472 0.6472 0.4176 0.4176 0.6274 0.6274 0.4851 0.4851 0.5051
0.5051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.55694348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31412643
PAW double counting = 82082.85768414 -81686.19967173
entropy T*S EENTRO = 0.06502477
eigenvalues EBANDS = -5170.15147054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21868162 eV
energy without entropy = -846.28370639 energy(sigma->0) = -846.24035655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 4092
total energy-change (2. order) : 0.2218394E-04 (-0.2297367E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6577072 magnetization
Broyden mixing:
rms(total) = 0.16670E-01 rms(broyden)= 0.16516E-01
rms(prec ) = 0.18539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
6.3454 2.8206 2.8206 1.7885 2.4941 2.4941 2.1250 2.1250 2.5686 1.2974
1.8171 1.5628 1.5628 1.0420 1.0420 0.3035 1.1032 1.1032 0.7853 0.7853
0.9955 0.9955 0.5951 0.5951 0.4937 0.4937 0.7809 0.7809 0.3040 0.3040
0.7511 0.6521 0.6521 0.6410 0.6410 0.4214 0.4214 0.4895 0.4895 0.3529
0.5463 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.38939323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31747309
PAW double counting = 82077.33528718 -81680.68242682
entropy T*S EENTRO = 0.05298063
eigenvalues EBANDS = -5170.30514906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21865944 eV
energy without entropy = -846.27164007 energy(sigma->0) = -846.23631965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.9962726E-03 (-0.7014192E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6578246 magnetization
Broyden mixing:
rms(total) = 0.13528E-01 rms(broyden)= 0.13466E-01
rms(prec ) = 0.15132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
6.5430 2.8200 2.8200 1.7939 2.1385 2.1385 2.5143 2.5143 2.5878 1.2890
1.6397 1.6397 1.8155 1.0231 1.0231 0.2898 0.7911 0.7911 1.0914 1.0914
1.0007 1.0007 0.6634 0.6634 0.6347 0.6347 0.8140 0.8140 0.3042 0.3042
0.4734 0.4734 0.7773 0.6562 0.6562 0.6473 0.6473 0.4021 0.4021 0.4689
0.4689 0.5308 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.20723959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31510048
PAW double counting = 82075.38344233 -81678.73224884
entropy T*S EENTRO = 0.04988257
eigenvalues EBANDS = -5170.48116144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21965571 eV
energy without entropy = -846.26953828 energy(sigma->0) = -846.23628323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3580384E-03 (-0.5169315E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6578167 magnetization
Broyden mixing:
rms(total) = 0.16658E-01 rms(broyden)= 0.16651E-01
rms(prec ) = 0.18710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
6.5295 2.8704 2.8704 1.8993 2.1468 2.1468 2.5514 2.5514 2.6012 1.2850
1.6540 1.6540 1.8123 1.0607 1.0607 0.8199 0.8199 0.2770 1.0881 1.0881
0.9979 0.9979 0.6832 0.6832 0.6660 0.6660 0.8008 0.8008 0.7745 0.3036
0.3036 0.4742 0.4742 0.6454 0.6454 0.6427 0.6427 0.5421 0.5421 0.4646
0.4646 0.3315 0.4194 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.37972074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31426154
PAW double counting = 82077.45484974 -81680.80311944
entropy T*S EENTRO = 0.05052314
eigenvalues EBANDS = -5170.30937678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22001375 eV
energy without entropy = -846.27053689 energy(sigma->0) = -846.23685480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2958
total energy-change (2. order) :-0.9968653E-04 (-0.4366850E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6579147 magnetization
Broyden mixing:
rms(total) = 0.15144E-01 rms(broyden)= 0.15143E-01
rms(prec ) = 0.17087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
3.2597 3.2597 4.2671 3.2768 3.2768 2.5708 2.5708 2.6429 2.2444 1.5366
1.5366 1.1224 1.1224 1.2172 1.2172 0.8362 0.8362 0.3686 1.3364 0.7297
0.7297 0.8504 0.8504 0.0377 0.9856 0.4742 0.4742 0.7836 0.7836 0.3458
0.3458 0.8172 0.8172 0.3415 0.6050 0.6050 0.4559 0.5666 0.5666 0.6522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.46441542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31404428
PAW double counting = 82079.67407434 -81683.02255979
entropy T*S EENTRO = 0.04969868
eigenvalues EBANDS = -5170.22352432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22011344 eV
energy without entropy = -846.26981212 energy(sigma->0) = -846.23667966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 4020
total energy-change (2. order) :-0.8245159E-03 (-0.6262946E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6582942 magnetization
Broyden mixing:
rms(total) = 0.13555E-01 rms(broyden)= 0.13531E-01
rms(prec ) = 0.15735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
3.5373 3.5373 4.2699 4.2699 4.0679 2.5459 2.5459 2.5340 2.2440 1.7556
1.7556 1.1756 1.1756 1.4281 0.3217 0.7597 0.7597 1.0346 1.0346 0.9377
0.9377 0.7392 0.7392 0.0372 0.9286 0.9286 0.5112 0.5112 0.8146 0.8146
0.3575 0.3575 0.2853 0.6234 0.6234 0.5652 0.5652 0.4732 0.7402 0.6029
0.6886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.29550306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31072395
PAW double counting = 82084.31410570 -81687.66300894
entropy T*S EENTRO = 0.04705045
eigenvalues EBANDS = -5170.38687484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22093795 eV
energy without entropy = -846.26798840 energy(sigma->0) = -846.23662144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) :-0.1726512E-02 (-0.4071676E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6586464 magnetization
Broyden mixing:
rms(total) = 0.21923E-01 rms(broyden)= 0.21883E-01
rms(prec ) = 0.25581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
4.2102 4.2102 4.4843 3.0348 3.0348 3.0881 3.0881 2.6288 1.5710 1.5710
2.3140 1.5942 1.5942 1.3818 1.3818 0.6771 0.6771 0.2540 0.2540 0.9275
0.9275 1.1539 0.0353 0.7222 0.7222 0.9677 0.9677 0.5473 0.5473 0.3486
0.3486 0.8265 0.8265 0.8042 0.8042 0.5985 0.5985 0.5692 0.5692 0.3926
0.4557 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.04511033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30829097
PAW double counting = 82075.93542530 -81679.28502970
entropy T*S EENTRO = 0.04525732
eigenvalues EBANDS = -5170.63406681
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22266446 eV
energy without entropy = -846.26792178 energy(sigma->0) = -846.23775024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.8389833E-03 (-0.5385111E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6587113 magnetization
Broyden mixing:
rms(total) = 0.18641E-01 rms(broyden)= 0.18637E-01
rms(prec ) = 0.21851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
4.2258 4.2258 4.7025 2.8898 2.8898 2.9207 2.9207 2.6074 2.4055 1.5151
1.5151 1.4758 1.4758 1.5633 1.5633 0.9376 0.9376 0.5268 0.5268 0.1646
1.1097 0.9804 0.9804 0.7149 0.7149 0.7863 0.7863 0.0388 0.7901 0.7901
0.4629 0.4629 0.7918 0.7918 0.6879 0.6879 0.2509 0.5518 0.5518 0.3629
0.3629 0.6185 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.19125577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30792424
PAW double counting = 82081.98664238 -81685.33590238
entropy T*S EENTRO = 0.04542334
eigenvalues EBANDS = -5170.48722607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22182548 eV
energy without entropy = -846.26724882 energy(sigma->0) = -846.23696660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.8922534E-04 (-0.1542255E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6586716 magnetization
Broyden mixing:
rms(total) = 0.17277E-01 rms(broyden)= 0.17276E-01
rms(prec ) = 0.20416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2959
4.0937 4.0937 4.7396 2.8911 2.8911 2.8698 2.8698 2.5818 2.4553 1.5433
1.5433 1.5171 1.5171 1.5175 1.5175 0.6093 0.6093 0.2738 0.2738 0.9807
0.9807 1.1691 0.7016 0.7016 0.9462 0.9462 0.8812 0.8812 0.0374 0.6765
0.6765 0.4309 0.4309 0.7827 0.7827 0.6829 0.6829 0.2226 0.5617 0.5617
0.3767 0.3767 0.6164 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.27054470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30837622
PAW double counting = 82079.67697315 -81683.02586991
entropy T*S EENTRO = 0.04537039
eigenvalues EBANDS = -5170.40878865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22191471 eV
energy without entropy = -846.26728509 energy(sigma->0) = -846.23703817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.1266352E-04 (-0.1592800E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6587033 magnetization
Broyden mixing:
rms(total) = 0.17143E-01 rms(broyden)= 0.17143E-01
rms(prec ) = 0.20267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
2.9873 3.2838 3.2838 2.2833 2.2833 2.5968 2.5968 2.4706 1.0910 1.0910
1.8274 1.8274 1.3682 1.3682 0.2892 0.2892 0.9708 0.9708 1.0535 1.0535
0.8813 0.8813 0.9027 0.9027 0.1658 0.1658 0.0524 0.4071 0.4071 0.3467
0.3467 0.6293 0.6293 0.7663 0.7663 0.7642 0.6688 0.5477 0.5477 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.26918360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30813365
PAW double counting = 82079.79183971 -81683.14071760
entropy T*S EENTRO = 0.04539358
eigenvalues EBANDS = -5170.40993656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22190204 eV
energy without entropy = -846.26729563 energy(sigma->0) = -846.23703324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1231162E-03 (-0.6195735E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6585742 magnetization
Broyden mixing:
rms(total) = 0.12165E-01 rms(broyden)= 0.12139E-01
rms(prec ) = 0.14933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
5.6723 3.3506 3.3506 2.0990 2.0990 2.5308 2.5308 2.4666 1.8496 1.8496
1.1311 1.1311 1.3353 1.3353 1.0286 1.0286 0.2962 1.1542 1.1542 0.8085
0.8085 0.3142 0.3142 0.0093 0.3652 0.3652 0.1114 0.2219 0.2219 0.9385
0.9385 0.6836 0.6836 0.7585 0.7585 0.8049 0.5028 0.5028 0.4482 0.6672
0.5525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.58128914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30910518
PAW double counting = 82079.60391169 -81682.95363192
entropy T*S EENTRO = 0.04508189
eigenvalues EBANDS = -5170.09777163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22202516 eV
energy without entropy = -846.26710704 energy(sigma->0) = -846.23705245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1701721E-03 (-0.6266380E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6584316 magnetization
Broyden mixing:
rms(total) = 0.12543E-01 rms(broyden)= 0.12542E-01
rms(prec ) = 0.15404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
5.9296 3.3466 3.3466 2.2319 2.2319 2.4911 2.4911 2.3898 2.0391 1.7440
1.1540 1.1540 1.2996 1.2996 1.0726 1.0726 1.1337 1.1337 0.2369 0.2369
0.8133 0.8133 0.9126 0.9126 0.8861 0.7099 0.7099 0.3632 0.3632 0.3661
0.3661 0.0405 0.2369 0.2369 0.1661 0.7402 0.7402 0.6681 0.5052 0.5052
0.5128 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.56715395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30938161
PAW double counting = 82079.03697028 -81682.38679500
entropy T*S EENTRO = 0.04498184
eigenvalues EBANDS = -5170.11214890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22219533 eV
energy without entropy = -846.26717717 energy(sigma->0) = -846.23718928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9568008E-04 (-0.9091035E-06)
number of electron 560.0000479 magnetization
augmentation part 41.6584010 magnetization
Broyden mixing:
rms(total) = 0.12627E-01 rms(broyden)= 0.12627E-01
rms(prec ) = 0.15511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
5.7972 3.2542 3.2542 2.6836 1.9852 1.9852 2.4852 2.1443 2.1443 1.7593
1.1084 1.1084 1.3314 1.3314 0.6173 0.6173 1.0621 1.0621 1.1221 1.1221
0.2659 0.8455 0.8455 0.9501 0.9501 0.8845 0.7258 0.7258 0.7571 0.7571
0.3529 0.3529 0.0436 0.4202 0.4202 0.2618 0.2618 0.1261 0.6679 0.5021
0.5021 0.5101 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.61836422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30966740
PAW double counting = 82079.00347482 -81682.35338544
entropy T*S EENTRO = 0.04491963
eigenvalues EBANDS = -5170.06117197
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22229101 eV
energy without entropy = -846.26721064 energy(sigma->0) = -846.23726422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.2500875E-03 (-0.1042316E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6584485 magnetization
Broyden mixing:
rms(total) = 0.12331E-01 rms(broyden)= 0.12331E-01
rms(prec ) = 0.15105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
7.3197 2.7487 2.7487 2.3875 2.3875 2.6738 2.4721 2.3538 2.3538 1.2687
1.2687 1.7151 1.3692 1.3692 0.9065 0.9065 0.2558 0.2558 0.4958 0.4958
1.1248 1.1248 1.0087 1.0087 0.8230 0.8230 0.9777 0.0502 0.3463 0.3463
0.6715 0.6715 0.7457 0.7457 0.3265 0.3265 0.2730 0.7505 0.7505 0.6964
0.5003 0.5003 0.4987 0.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.56937810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30924386
PAW double counting = 82080.19693062 -81683.54680500
entropy T*S EENTRO = 0.04503908
eigenvalues EBANDS = -5170.10964017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22204092 eV
energy without entropy = -846.26708000 energy(sigma->0) = -846.23705395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1793019E-03 (-0.2018335E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6585164 magnetization
Broyden mixing:
rms(total) = 0.11913E-01 rms(broyden)= 0.11913E-01
rms(prec ) = 0.14590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
1.8321 2.3768 2.3768 2.3759 2.3759 2.4449 2.3667 2.2024 1.5857 1.5857
1.1898 1.1898 0.7647 0.7647 1.2739 1.2739 1.0708 1.0708 0.7351 0.7351
0.9160 0.9160 0.8486 0.8486 0.8745 0.8745 0.0413 0.1151 0.1151 0.3145
0.3145 0.3120 0.3120 0.5860 0.5860 0.5665 0.5665 0.4421 0.4421 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.53491771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30906486
PAW double counting = 82081.24028175 -81684.59024066
entropy T*S EENTRO = 0.04516159
eigenvalues EBANDS = -5170.14378024
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22186162 eV
energy without entropy = -846.26702321 energy(sigma->0) = -846.23691549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.9913001E-04 (-0.1828402E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6585281 magnetization
Broyden mixing:
rms(total) = 0.11431E-01 rms(broyden)= 0.11430E-01
rms(prec ) = 0.14139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
3.3922 2.8251 2.8251 2.4134 2.4134 2.2159 2.0291 2.0291 1.4406 1.4406
1.4149 1.4149 0.8057 0.8057 1.0693 1.0693 1.2104 1.2104 0.2017 0.9119
0.9119 0.3543 0.3543 0.5759 0.5759 0.0826 0.1715 0.1715 0.9487 0.8661
0.8661 0.7849 0.7849 0.2669 0.3979 0.3979 0.4934 0.4934 0.8233 0.6246
0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.65894271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30949051
PAW double counting = 82081.53268983 -81684.88331151
entropy T*S EENTRO = 0.04505624
eigenvalues EBANDS = -5170.01951190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22196075 eV
energy without entropy = -846.26701699 energy(sigma->0) = -846.23697950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.7262999E-03 (-0.2351684E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6586322 magnetization
Broyden mixing:
rms(total) = 0.10778E-01 rms(broyden)= 0.10777E-01
rms(prec ) = 0.13191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.4059 2.9116 2.9116 2.4242 2.4242 2.2091 2.0928 2.0928 1.4669 1.4669
0.6533 0.8240 0.8240 1.3659 1.3659 1.0733 1.0733 1.2289 1.2289 0.9684
0.9684 0.7633 0.7633 0.9452 0.8575 0.8575 0.6126 0.6126 0.3586 0.3586
0.1012 0.1886 0.1886 0.1894 0.3491 0.3491 0.7530 0.4899 0.4899 0.6179
0.6179 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.55279755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30952258
PAW double counting = 82085.68723356 -81689.03815054
entropy T*S EENTRO = 0.04583310
eigenvalues EBANDS = -5170.12544439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22123445 eV
energy without entropy = -846.26706755 energy(sigma->0) = -846.23651215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.6137702E-03 (-0.2830581E-04)
number of electron 560.0000479 magnetization
augmentation part 41.6587472 magnetization
Broyden mixing:
rms(total) = 0.98795E-02 rms(broyden)= 0.98779E-02
rms(prec ) = 0.12006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
4.0236 2.8891 2.8891 2.4233 2.4233 2.2046 2.0729 2.0729 1.3848 1.3848
0.9688 0.9688 1.3395 1.3395 1.0831 1.0831 0.4787 0.4787 1.1575 1.1575
1.0360 1.0360 0.1567 0.1567 0.0302 0.2449 0.2449 1.0163 0.7575 0.7575
0.8672 0.8672 0.5200 0.5200 0.3515 0.3515 0.3290 0.4812 0.4812 0.4624
0.7196 0.6343 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.44853215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30878751
PAW double counting = 82089.04102265 -81692.39184835
entropy T*S EENTRO = 0.04692251
eigenvalues EBANDS = -5170.22954163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22062068 eV
energy without entropy = -846.26754319 energy(sigma->0) = -846.23626152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1666748E-03 (-0.3677727E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6588424 magnetization
Broyden mixing:
rms(total) = 0.92425E-02 rms(broyden)= 0.92417E-02
rms(prec ) = 0.11251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
4.2670 2.6976 2.6976 2.4268 2.4268 2.1514 2.1514 2.1711 1.2230 1.2230
1.4437 1.4437 1.3465 1.3465 0.2435 1.0844 1.0844 0.5055 0.5055 1.1433
1.1433 1.0563 1.0563 0.9880 0.7471 0.7471 0.8659 0.8659 0.1410 0.1410
0.5310 0.5310 0.3312 0.3312 0.1823 0.2930 0.2930 0.4741 0.4741 0.7023
0.6254 0.6254 0.5080 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.39937379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30831438
PAW double counting = 82089.99430816 -81693.34485643
entropy T*S EENTRO = 0.04734871
eigenvalues EBANDS = -5170.27876382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22045401 eV
energy without entropy = -846.26780272 energy(sigma->0) = -846.23623691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) : 0.3022504E-03 ( 0.1292994E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6588899 magnetization
Broyden mixing:
rms(total) = 0.97335E-02 rms(broyden)= 0.97326E-02
rms(prec ) = 0.11687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.9586 2.9586 2.4263 2.3948 2.3948 1.7214 1.7214 1.7707 1.7707 1.4840
1.4840 1.0822 1.0822 1.5370 0.6730 0.6730 0.2642 1.0374 1.0374 0.9958
0.9958 0.7050 0.7050 0.3867 0.3867 0.7436 0.7436 0.7583 0.7583 0.0983
0.1825 0.1825 0.4079 0.4079 0.5300 0.5300 0.5668 0.3261 0.3261 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.34295263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30810978
PAW double counting = 82091.75547290 -81695.10575187
entropy T*S EENTRO = 0.04818770
eigenvalues EBANDS = -5170.33578642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22015176 eV
energy without entropy = -846.26833945 energy(sigma->0) = -846.23621432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) :-0.2683267E-02 ( 0.4438673E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6586358 magnetization
Broyden mixing:
rms(total) = 0.13961E-01 rms(broyden)= 0.13949E-01
rms(prec ) = 0.16870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
3.1742 3.1742 2.4729 2.4353 2.3076 1.7275 1.7275 1.7850 1.7850 1.5060
1.5060 1.5876 0.9427 0.9427 0.9095 0.9095 1.0052 1.0052 1.0834 1.0834
0.6273 0.6273 0.4733 0.4733 0.7534 0.7534 0.7503 0.7503 0.0725 0.0725
0.1886 0.1886 0.3901 0.3901 0.5948 0.5948 0.5593 0.2880 0.2880 0.4101
0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.67371464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31145023
PAW double counting = 82073.07299489 -81676.42553426
entropy T*S EENTRO = 0.04332043
eigenvalues EBANDS = -5170.00392046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22283502 eV
energy without entropy = -846.26615546 energy(sigma->0) = -846.23727517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2729257E-03 (-0.9229214E-04)
number of electron 560.0000479 magnetization
augmentation part 41.6584858 magnetization
Broyden mixing:
rms(total) = 0.14406E-01 rms(broyden)= 0.14405E-01
rms(prec ) = 0.17340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
3.1586 3.1586 2.4783 2.4783 2.3081 1.7230 1.7230 1.7353 1.7353 1.5251
1.5251 1.5873 0.9369 0.9369 0.9058 0.9058 0.3439 0.3439 1.0882 1.0882
0.5235 0.5235 0.9290 0.9290 0.8545 0.8545 0.4425 0.4425 0.1070 0.1729
0.1729 0.4285 0.4285 0.7316 0.7316 0.6491 0.6491 0.4700 0.4700 0.5050
0.2948 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.59121702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30971967
PAW double counting = 82075.55574854 -81678.90827402
entropy T*S EENTRO = 0.04373716
eigenvalues EBANDS = -5170.08484520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22256210 eV
energy without entropy = -846.26629925 energy(sigma->0) = -846.23714115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4781418E-03 (-0.7004003E-05)
number of electron 560.0000479 magnetization
augmentation part 41.6587771 magnetization
Broyden mixing:
rms(total) = 0.13508E-01 rms(broyden)= 0.13508E-01
rms(prec ) = 0.16310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.8202 2.8202 2.5022 2.5022 2.3310 1.6829 1.6829 1.6185 1.6185 1.6621
1.6621 1.0168 1.0168 1.5802 1.2432 1.2432 0.9647 0.9647 0.6013 0.6013
1.1556 1.1556 0.9245 0.9245 0.5049 0.5049 0.7496 0.7496 0.6544 0.6544
0.1154 0.1154 0.2342 0.2342 0.4336 0.4336 0.5900 0.5900 0.4817 0.2870
0.2870 0.3946 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.54983954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30699971
PAW double counting = 82077.91787850 -81681.26953088
entropy T*S EENTRO = 0.04416967
eigenvalues EBANDS = -5170.12433020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22208396 eV
energy without entropy = -846.26625362 energy(sigma->0) = -846.23680718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) : 0.1388384E-02 (-0.6785077E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6592448 magnetization
Broyden mixing:
rms(total) = 0.10952E-01 rms(broyden)= 0.10949E-01
rms(prec ) = 0.13266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0378
2.5283 2.5283 2.3518 2.3518 2.5159 2.5159 2.4079 1.4488 1.4488 1.5878
1.5878 1.4043 1.4043 0.9894 0.9894 1.3232 1.1892 1.1892 0.9166 0.9166
0.9955 0.9955 0.5320 0.5320 0.5417 0.5417 0.6762 0.6762 0.7535 0.7535
0.6742 0.6742 0.2440 0.2440 0.1200 0.1200 0.4367 0.4367 0.5037 0.3977
0.3977 0.2956 0.2956 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.49753523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30105493
PAW double counting = 82082.24275768 -81685.59165068
entropy T*S EENTRO = 0.04666524
eigenvalues EBANDS = -5170.17455629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22069557 eV
energy without entropy = -846.26736081 energy(sigma->0) = -846.23625065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2978561E-03 (-0.1400788E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6596969 magnetization
Broyden mixing:
rms(total) = 0.11033E-01 rms(broyden)= 0.11030E-01
rms(prec ) = 0.13015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.1989 2.1989 2.5710 2.5710 2.5881 2.3150 2.3150 1.1871 1.1871 1.7531
1.7531 1.3469 1.3469 1.4223 1.4223 1.1091 0.5306 0.5306 0.6472 0.6472
0.7090 0.7090 0.8709 0.8709 0.0439 0.2012 0.2012 0.6869 0.6869 0.7074
0.3640 0.3640 0.1621 0.1621 0.5553 0.4991 0.4991 0.3583 0.3583 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.40223303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30042687
PAW double counting = 82085.41637957 -81688.76393871
entropy T*S EENTRO = 0.04796651
eigenvalues EBANDS = -5170.27156771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22039772 eV
energy without entropy = -846.26836423 energy(sigma->0) = -846.23638655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.2057923E-02 (-0.2137837E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6591405 magnetization
Broyden mixing:
rms(total) = 0.12483E-01 rms(broyden)= 0.12447E-01
rms(prec ) = 0.15333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.3501 2.3501 1.2836 1.2836 2.7321 2.5009 2.5009 2.1667 2.1667 1.5080
1.5080 1.7144 1.7144 1.3921 1.3921 0.5704 0.5704 1.0412 0.6319 0.6319
0.7337 0.7337 0.8537 0.8537 0.0378 0.2896 0.2896 0.1180 0.1180 0.0713
0.8083 0.4422 0.4422 0.6321 0.6321 0.5646 0.5646 0.3335 0.3335 0.4280
0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.56185835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30246730
PAW double counting = 82078.25809334 -81681.60560689
entropy T*S EENTRO = 0.04530488
eigenvalues EBANDS = -5170.11342471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22245564 eV
energy without entropy = -846.26776052 energy(sigma->0) = -846.23755726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3805970E-03 (-0.1620368E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6589829 magnetization
Broyden mixing:
rms(total) = 0.15003E-01 rms(broyden)= 0.14999E-01
rms(prec ) = 0.18175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.5715 2.5715 2.7839 2.5320 2.5320 1.3394 1.3394 2.0596 2.0596 1.5575
1.5575 1.6768 1.6768 1.3951 1.3951 1.0754 0.5485 0.5485 0.7248 0.7248
0.8678 0.8678 0.7165 0.7165 0.8017 0.0211 0.1280 0.1280 0.3716 0.3716
0.0908 0.6005 0.6005 0.4574 0.4574 0.5741 0.5741 0.2404 0.3635 0.3635
0.3617 0.3617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.52754470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30137880
PAW double counting = 82078.69746604 -81682.04500987
entropy T*S EENTRO = 0.04527298
eigenvalues EBANDS = -5170.14696827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22283624 eV
energy without entropy = -846.26810921 energy(sigma->0) = -846.23792723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1922865E-04 (-0.6528052E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6590668 magnetization
Broyden mixing:
rms(total) = 0.15455E-01 rms(broyden)= 0.15454E-01
rms(prec ) = 0.18612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
2.5526 2.5526 2.8638 2.4226 2.4226 1.2647 1.2647 2.0600 2.0600 1.7570
1.7570 1.4967 1.4967 1.4487 1.4487 0.7034 0.7034 0.5919 0.5919 0.9356
0.8999 0.8999 0.7111 0.7111 0.8006 0.3458 0.3458 0.0410 0.1453 0.1453
0.6093 0.6093 0.4372 0.4372 0.0919 0.0919 0.5812 0.5812 0.4502 0.4502
0.2417 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.49174457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30088427
PAW double counting = 82079.17225547 -81682.51965417
entropy T*S EENTRO = 0.04533501
eigenvalues EBANDS = -5170.18246180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22281701 eV
energy without entropy = -846.26815202 energy(sigma->0) = -846.23792868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.1008788E-03 (-0.4549381E-07)
number of electron 560.0000478 magnetization
augmentation part 41.6590710 magnetization
Broyden mixing:
rms(total) = 0.15118E-01 rms(broyden)= 0.15118E-01
rms(prec ) = 0.18249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
2.8295 2.8295 2.4891 2.4891 2.3726 2.2580 1.7251 1.7251 1.9560 1.8350
1.8350 0.7117 1.3605 1.3605 1.0975 1.0975 0.7553 0.7553 1.0834 0.7634
0.7634 0.8115 0.8115 0.8085 0.1845 0.1845 0.4589 0.4589 0.5983 0.5983
0.2613 0.2613 0.0491 0.0918 0.4631 0.4631 0.5703 0.5703 0.5919 0.5919
0.4241 0.3103 0.3350 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.46789756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30091155
PAW double counting = 82079.70589697 -81683.05346635
entropy T*S EENTRO = 0.04537888
eigenvalues EBANDS = -5170.20610840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22271613 eV
energy without entropy = -846.26809501 energy(sigma->0) = -846.23784242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.8692248E-04 (-0.6989771E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6591394 magnetization
Broyden mixing:
rms(total) = 0.14530E-01 rms(broyden)= 0.14530E-01
rms(prec ) = 0.17636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
3.5539 2.6462 2.3277 2.2586 1.9335 1.9335 2.0207 2.0207 1.3631 1.3631
1.8195 1.5573 1.1877 1.1877 1.1585 1.1585 0.8850 0.8850 0.8016 0.8016
0.4978 0.4978 0.7708 0.7708 0.6683 0.6683 0.5487 0.5487 0.1302 0.1302
0.3294 0.3294 0.0690 0.1217 0.4639 0.3857 0.3163 0.3163 0.2887 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.43418826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30055126
PAW double counting = 82080.21623704 -81683.56383328
entropy T*S EENTRO = 0.04541009
eigenvalues EBANDS = -5170.23937484
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22262921 eV
energy without entropy = -846.26803930 energy(sigma->0) = -846.23776590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 4065
total energy-change (2. order) : 0.1509339E-02 (-0.1166033E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6590325 magnetization
Broyden mixing:
rms(total) = 0.12781E-01 rms(broyden)= 0.12778E-01
rms(prec ) = 0.15219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
3.8757 2.6194 2.3796 2.1741 2.1741 2.0641 2.0641 1.6056 1.6056 1.7863
1.0841 1.0841 1.5486 1.2521 1.2521 0.9298 0.9298 1.0997 1.0997 0.5129
0.5129 0.1673 0.1673 0.7876 0.7876 0.6994 0.6994 0.1892 0.1892 0.1252
0.3179 0.3179 0.4764 0.4764 0.3988 0.3988 0.6970 0.2702 0.4162 0.4162
0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.25501326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30320657
PAW double counting = 82084.70037915 -81688.04634812
entropy T*S EENTRO = 0.04708229
eigenvalues EBANDS = -5170.42299529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22111987 eV
energy without entropy = -846.26820216 energy(sigma->0) = -846.23681396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) : 0.1168450E-02 (-0.3948248E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6585828 magnetization
Broyden mixing:
rms(total) = 0.13869E-01 rms(broyden)= 0.13861E-01
rms(prec ) = 0.15697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
4.1275 2.6371 2.3114 2.3114 2.3824 2.0573 2.0573 1.9464 1.6308 1.6308
1.2091 1.2091 1.5714 1.2236 1.2236 1.1255 1.1255 0.8938 0.8938 0.8587
0.8587 0.5110 0.5110 0.1519 0.1519 0.8462 0.6891 0.6891 0.3462 0.3462
0.5461 0.5461 0.2407 0.2407 0.1327 0.1327 0.6391 0.6391 0.4233 0.4233
0.3362 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.10454261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31030528
PAW double counting = 82084.83246775 -81688.17826054
entropy T*S EENTRO = 0.04993749
eigenvalues EBANDS = -5170.58242757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21995142 eV
energy without entropy = -846.26988891 energy(sigma->0) = -846.23659725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.1863387E-02 (-0.1355919E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6586306 magnetization
Broyden mixing:
rms(total) = 0.17269E-01 rms(broyden)= 0.17239E-01
rms(prec ) = 0.19927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0287
3.2521 2.6608 2.2718 2.2718 2.4085 1.3860 1.3860 1.7229 1.7229 1.9849
1.9849 1.9249 1.6046 1.1744 1.1744 1.2006 1.2006 0.9833 0.9833 0.8925
0.8925 0.1380 0.1380 0.7305 0.7305 0.5970 0.5970 0.4766 0.4766 0.3402
0.3402 0.0224 0.1471 0.1471 0.2846 0.2846 0.7997 0.6607 0.6607 0.4269
0.4269 0.3184 0.4077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.90099505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31126596
PAW double counting = 82086.85485043 -81690.20029084
entropy T*S EENTRO = 0.05912921
eigenvalues EBANDS = -5170.79461652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21808803 eV
energy without entropy = -846.27721724 energy(sigma->0) = -846.23779777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1250679E-05 (-0.2239546E-03)
number of electron 560.0000478 magnetization
augmentation part 41.6584000 magnetization
Broyden mixing:
rms(total) = 0.14891E-01 rms(broyden)= 0.14887E-01
rms(prec ) = 0.17699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
3.2810 2.6440 2.2602 2.2602 2.3949 1.3834 1.3834 1.7203 1.7203 1.9659
1.9659 1.8263 1.7146 1.0182 1.0182 1.1576 1.1576 1.1819 1.1819 0.9113
0.9113 0.0773 0.0773 0.1914 0.1914 0.8507 0.7461 0.7461 0.3217 0.3217
0.4559 0.4559 0.5744 0.5744 0.3869 0.3869 0.1500 0.1500 0.6628 0.6041
0.2985 0.2985 0.4533 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.87393364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31133461
PAW double counting = 82087.05424574 -81690.39968449
entropy T*S EENTRO = 0.06029417
eigenvalues EBANDS = -5170.82291445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21808928 eV
energy without entropy = -846.27838345 energy(sigma->0) = -846.23818734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2012859E-03 (-0.6129631E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6584125 magnetization
Broyden mixing:
rms(total) = 0.13122E-01 rms(broyden)= 0.13121E-01
rms(prec ) = 0.15765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
3.2754 2.2742 2.2742 2.4985 2.2960 2.2960 2.3011 1.4262 1.4262 1.8588
1.5399 1.5399 1.5381 1.5381 0.9698 0.9698 0.9877 0.9877 0.1210 0.1210
0.6449 0.6449 0.4432 0.4432 0.0176 0.3214 0.3214 0.1483 0.1483 0.2203
0.2203 0.4821 0.4821 0.7458 0.7458 0.7530 0.5400 0.5400 0.5450 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.91949018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31074854
PAW double counting = 82086.97703207 -81690.32244945
entropy T*S EENTRO = 0.05888704
eigenvalues EBANDS = -5170.77558736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21829057 eV
energy without entropy = -846.27717761 energy(sigma->0) = -846.23791958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.4390682E-03 ( 0.5256040E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6584196 magnetization
Broyden mixing:
rms(total) = 0.15443E-01 rms(broyden)= 0.15441E-01
rms(prec ) = 0.18637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
3.1560 2.2310 2.2310 2.5088 2.4248 2.3117 2.3117 1.4765 1.4765 1.8035
1.8035 1.3846 1.3846 1.4991 1.4991 1.0561 1.0561 0.9731 0.9731 0.1202
0.1202 0.5973 0.5973 0.4371 0.4371 0.0420 0.0420 0.3176 0.3176 0.1813
0.1813 0.5854 0.5854 0.6847 0.6847 0.6751 0.2376 0.5221 0.5221 0.5330
0.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.86909113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31164871
PAW double counting = 82087.22978741 -81690.57539390
entropy T*S EENTRO = 0.06181764
eigenvalues EBANDS = -5170.82918901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21785150 eV
energy without entropy = -846.27966914 energy(sigma->0) = -846.23845738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.2363460E-04 (-0.3168191E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6584629 magnetization
Broyden mixing:
rms(total) = 0.14883E-01 rms(broyden)= 0.14883E-01
rms(prec ) = 0.18049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0326
3.1196 2.1696 2.1696 2.5063 2.5063 2.3001 2.3001 1.4892 1.4892 1.8679
1.8679 1.4073 1.4073 1.5408 1.5408 1.1742 1.1742 0.9527 0.9527 0.1306
0.1306 0.8800 0.4805 0.4805 0.5661 0.5661 0.3054 0.3054 0.5453 0.5453
0.6656 0.6265 0.6265 0.5758 0.5758 0.0079 0.3496 0.3496 0.1803 0.1803
0.1200 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.81540026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31066667
PAW double counting = 82087.91153444 -81691.25710282
entropy T*S EENTRO = 0.06163796
eigenvalues EBANDS = -5170.88173264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21782786 eV
energy without entropy = -846.27946582 energy(sigma->0) = -846.23837385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1289282E-04 (-0.3654903E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6584531 magnetization
Broyden mixing:
rms(total) = 0.14897E-01 rms(broyden)= 0.14897E-01
rms(prec ) = 0.18076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
3.1631 2.5288 2.5288 2.1386 2.1386 2.2366 2.2366 1.4851 1.4851 1.8650
1.8650 1.5421 1.5421 1.3527 1.3527 1.1986 1.1986 0.9531 0.9531 0.1807
0.1807 0.8420 0.0309 0.3566 0.3566 0.5171 0.5171 0.5532 0.5532 0.1587
0.1587 0.3331 0.3331 0.5682 0.5682 0.2115 0.2115 0.2794 0.6298 0.6298
0.6072 0.4855 0.6954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.81615669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31083671
PAW double counting = 82087.93632386 -81691.28190937
entropy T*S EENTRO = 0.06169562
eigenvalues EBANDS = -5170.88117388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21781497 eV
energy without entropy = -846.27951059 energy(sigma->0) = -846.23838018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.2738755E-03 ( 0.2110698E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6583956 magnetization
Broyden mixing:
rms(total) = 0.16726E-01 rms(broyden)= 0.16725E-01
rms(prec ) = 0.20224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0356
3.2641 2.5703 2.5062 2.3237 2.3237 2.0829 2.0829 1.4531 1.4531 1.9701
1.9701 1.9483 1.3734 1.3734 1.1915 1.1915 1.2332 1.2332 0.9717 0.9717
0.1476 0.1476 0.1320 0.1320 0.5771 0.5771 0.4632 0.4632 0.7448 0.7448
0.7177 0.6387 0.6387 0.3460 0.3460 0.4835 0.4835 0.3279 0.3279 0.1619
0.2376 0.2376 0.5429 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.77070156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31146076
PAW double counting = 82088.28747823 -81691.63260409
entropy T*S EENTRO = 0.06340613
eigenvalues EBANDS = -5170.92914936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21754109 eV
energy without entropy = -846.28094723 energy(sigma->0) = -846.23867647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3547753E-03 (-0.7042099E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6589583 magnetization
Broyden mixing:
rms(total) = 0.13029E-01 rms(broyden)= 0.13026E-01
rms(prec ) = 0.16130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
3.1000 2.4199 2.4199 2.4720 1.6218 1.6218 2.1595 2.1595 2.0423 2.0423
1.9205 1.4747 1.4747 1.6381 1.0005 1.0005 1.0452 1.0452 0.1820 0.1820
0.8949 0.8949 0.4467 0.4467 0.3467 0.3467 0.0474 0.0474 0.2648 0.2648
0.6892 0.6892 0.1830 0.6250 0.6250 0.3177 0.4793 0.4793 0.5045 0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.85303377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30738112
PAW double counting = 82087.43596589 -81690.78244333
entropy T*S EENTRO = 0.06056414
eigenvalues EBANDS = -5170.83889871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21789587 eV
energy without entropy = -846.27846001 energy(sigma->0) = -846.23808392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.8555566E-03 (-0.6044952E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6594452 magnetization
Broyden mixing:
rms(total) = 0.95704E-02 rms(broyden)= 0.95512E-02
rms(prec ) = 0.11813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
3.1117 2.4190 2.4190 2.4698 2.1273 2.1072 2.1072 1.9890 1.9890 1.5163
1.5163 1.5336 1.5336 1.6601 1.0385 1.0385 0.9361 0.9361 0.1929 0.1929
0.4814 0.4814 0.8635 0.8635 0.3494 0.3494 0.0411 0.0411 0.2568 0.2568
0.7083 0.7083 0.1782 0.6567 0.6084 0.6084 0.5047 0.5047 0.3073 0.3844
0.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.99369800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30276254
PAW double counting = 82086.61229698 -81689.96043962
entropy T*S EENTRO = 0.05480114
eigenvalues EBANDS = -5170.68704325
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21875143 eV
energy without entropy = -846.27355256 energy(sigma->0) = -846.23701847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1051560E-03 (-0.2543696E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6593261 magnetization
Broyden mixing:
rms(total) = 0.10193E-01 rms(broyden)= 0.10192E-01
rms(prec ) = 0.12445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0159
3.1392 2.4031 2.4031 2.4735 2.0345 2.0345 2.1398 2.0516 2.0516 1.5447
1.5447 1.5303 1.5303 1.6108 1.0404 1.0404 0.9574 0.9574 0.1791 0.1791
0.4973 0.4973 0.8681 0.7866 0.7866 0.3300 0.3300 0.0840 0.0840 0.1821
0.1821 0.3842 0.3842 0.6771 0.6771 0.5087 0.5087 0.6152 0.6152 0.1774
0.3234 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.00795453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30324549
PAW double counting = 82086.81514962 -81690.16301165
entropy T*S EENTRO = 0.05461076
eigenvalues EBANDS = -5170.67346507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21885658 eV
energy without entropy = -846.27346735 energy(sigma->0) = -846.23706017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1226732E-04 (-0.9846871E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6592635 magnetization
Broyden mixing:
rms(total) = 0.10142E-01 rms(broyden)= 0.10142E-01
rms(prec ) = 0.12405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
3.2836 1.7025 1.7025 2.3425 2.3425 2.4733 1.9886 1.9886 2.1404 2.0461
2.0461 1.5777 1.5777 1.0999 1.0999 1.4907 0.9816 0.9816 1.0629 1.0629
0.6000 0.6000 0.1342 0.1342 0.8111 0.8111 0.3519 0.3519 0.5595 0.5595
0.0824 0.0824 0.2101 0.2101 0.6459 0.6459 0.6712 0.1773 0.5103 0.5103
0.2825 0.4574 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.96994690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30353417
PAW double counting = 82087.43998549 -81690.78791134
entropy T*S EENTRO = 0.05478465
eigenvalues EBANDS = -5170.71185917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21884432 eV
energy without entropy = -846.27362897 energy(sigma->0) = -846.23710587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.1211602E-03 (-0.5628944E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6591142 magnetization
Broyden mixing:
rms(total) = 0.96757E-02 rms(broyden)= 0.96752E-02
rms(prec ) = 0.11821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
3.5681 1.8046 1.8046 2.3307 2.3307 2.4734 2.1496 2.0871 2.0871 1.9590
1.8575 1.8575 1.6169 1.6169 1.5256 1.0119 1.0119 1.0107 1.0107 0.8393
0.8393 0.7129 0.7129 0.1440 0.1440 0.8350 0.8350 0.3601 0.3601 0.5041
0.5041 0.0646 0.0646 0.2225 0.2225 0.1770 0.6595 0.6595 0.3262 0.4873
0.4873 0.6765 0.4160 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.94454622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30454593
PAW double counting = 82087.78351154 -81691.13125137
entropy T*S EENTRO = 0.05408048
eigenvalues EBANDS = -5170.73787462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21896548 eV
energy without entropy = -846.27304595 energy(sigma->0) = -846.23699230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2245754E-03 (-0.3436792E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6589347 magnetization
Broyden mixing:
rms(total) = 0.94990E-02 rms(broyden)= 0.94979E-02
rms(prec ) = 0.11466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
3.3450 1.6711 1.6711 2.4583 2.3331 2.3331 2.0542 2.0542 2.1845 1.9646
1.8240 1.8240 1.5071 1.5071 1.3342 0.8894 0.8894 0.9087 0.9087 0.1885
0.1885 0.6443 0.6443 0.8243 0.7169 0.6559 0.6559 0.5036 0.5036 0.0587
0.0587 0.1624 0.2907 0.2907 0.3565 0.3565 0.3873 0.3873 0.5186 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78110.98727308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30547035
PAW double counting = 82087.86452646 -81691.21166919
entropy T*S EENTRO = 0.05280251
eigenvalues EBANDS = -5170.69561588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21919005 eV
energy without entropy = -846.27199256 energy(sigma->0) = -846.23679089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2568575E-04 (-0.1790157E-04)
number of electron 560.0000478 magnetization
augmentation part 41.6585250 magnetization
Broyden mixing:
rms(total) = 0.11741E-01 rms(broyden)= 0.11740E-01
rms(prec ) = 0.13589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
3.4988 1.6662 1.6662 2.4706 2.3240 2.3240 2.0462 2.0462 2.1636 2.0047
1.8464 1.8464 1.5884 1.5884 0.8453 0.8453 1.2952 0.2269 0.2269 0.9329
0.9329 0.6603 0.6603 0.0660 0.0660 0.4886 0.4886 0.3049 0.3049 0.1613
0.3187 0.3187 0.6683 0.6683 0.7905 0.7905 0.4897 0.4897 0.6241 0.6241
0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.05674679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30988431
PAW double counting = 82086.55373446 -81689.90148693
entropy T*S EENTRO = 0.05306649
eigenvalues EBANDS = -5170.63018469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21916437 eV
energy without entropy = -846.27223086 energy(sigma->0) = -846.23685320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1969293E-03 (-0.9586011E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6587031 magnetization
Broyden mixing:
rms(total) = 0.10277E-01 rms(broyden)= 0.10276E-01
rms(prec ) = 0.12069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
3.4872 2.4617 2.4617 1.6130 1.6130 2.1840 2.1840 2.2609 2.1591 2.0330
1.8981 1.8981 1.6739 1.6739 0.8866 0.8866 1.2285 1.0450 1.0450 0.1941
0.1941 0.6994 0.6994 0.8435 0.8435 0.4965 0.4965 0.0604 0.0604 0.6846
0.6846 0.3059 0.3059 0.1601 0.3415 0.3415 0.8214 0.6941 0.4567 0.4567
0.5944 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.22631888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30817046
PAW double counting = 82085.78984241 -81689.13769556
entropy T*S EENTRO = 0.05191680
eigenvalues EBANDS = -5170.45784531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21936129 eV
energy without entropy = -846.27127810 energy(sigma->0) = -846.23666690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.1926770E-03 (-0.9095610E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6590166 magnetization
Broyden mixing:
rms(total) = 0.99460E-02 rms(broyden)= 0.99451E-02
rms(prec ) = 0.11721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
3.4389 1.6481 1.6481 2.0879 2.0879 2.4939 2.3309 2.3309 2.1179 2.0714
2.0714 1.9333 1.7850 1.7850 0.8914 0.8914 1.2832 1.0747 1.0747 0.1825
0.1825 0.9248 0.9248 0.7255 0.7255 0.3456 0.3456 0.0667 0.0667 0.4464
0.4464 0.1629 0.2303 0.2303 0.8530 0.5386 0.5386 0.6570 0.6570 0.6997
0.3545 0.4864 0.4864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.34274149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30568639
PAW double counting = 82084.55327417 -81687.90148196
entropy T*S EENTRO = 0.05092801
eigenvalues EBANDS = -5170.33778787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21955397 eV
energy without entropy = -846.27048198 energy(sigma->0) = -846.23652997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1018177E-03 (-0.5331842E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6588809 magnetization
Broyden mixing:
rms(total) = 0.10440E-01 rms(broyden)= 0.10439E-01
rms(prec ) = 0.12188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
3.4363 2.5008 2.1153 2.1153 2.3281 2.3281 1.6574 1.6574 2.0768 2.0768
2.1145 1.8451 1.7403 1.7403 1.4559 0.8548 0.8548 1.1028 1.1028 0.9423
0.9423 0.2752 0.2752 0.7382 0.7382 0.8531 0.3174 0.3174 0.5492 0.5492
0.0115 0.1361 0.1361 0.1439 0.2359 0.2359 0.7002 0.6094 0.6094 0.4277
0.4277 0.5502 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.34706132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30544704
PAW double counting = 82084.12761891 -81687.47601365
entropy T*S EENTRO = 0.05046319
eigenvalues EBANDS = -5170.33267875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21965579 eV
energy without entropy = -846.27011898 energy(sigma->0) = -846.23647685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1006476E-04 (-0.1830847E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6589842 magnetization
Broyden mixing:
rms(total) = 0.10693E-01 rms(broyden)= 0.10693E-01
rms(prec ) = 0.12415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.9774 2.4423 2.4423 2.4491 2.4491 2.1705 2.0687 2.0687 1.4403 1.4403
1.7220 1.7220 1.5070 1.4011 1.4011 0.2875 0.2875 1.0379 0.9133 0.9133
0.7025 0.7025 0.6885 0.6885 0.5245 0.5245 0.4076 0.4076 0.5997 0.5997
0.6190 0.6027 0.2905 0.2905 0.1259 0.1259 0.0885 0.0885 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.33506127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30508752
PAW double counting = 82084.19517195 -81687.54346287
entropy T*S EENTRO = 0.05043727
eigenvalues EBANDS = -5170.34440723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21966585 eV
energy without entropy = -846.27010313 energy(sigma->0) = -846.23647828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.9625217E-04 (-0.5464960E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6591199 magnetization
Broyden mixing:
rms(total) = 0.10764E-01 rms(broyden)= 0.10764E-01
rms(prec ) = 0.12453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
2.9739 2.3889 2.3889 2.3481 2.3481 2.2772 2.2772 1.4189 1.4189 1.8624
1.8624 2.0573 1.8816 1.6968 1.1663 1.0931 1.0931 0.9129 0.9129 0.4147
0.4147 0.7604 0.7604 0.1712 0.1712 0.4903 0.4903 0.3362 0.3362 0.6607
0.6607 0.5926 0.5926 0.6156 0.1101 0.1101 0.0817 0.3127 0.3127 0.2636
0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.43663570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30379077
PAW double counting = 82083.61939585 -81686.96761324
entropy T*S EENTRO = 0.05001352
eigenvalues EBANDS = -5170.24128209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21976211 eV
energy without entropy = -846.26977563 energy(sigma->0) = -846.23643328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.8222443E-04 (-0.1236380E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6592685 magnetization
Broyden mixing:
rms(total) = 0.10927E-01 rms(broyden)= 0.10927E-01
rms(prec ) = 0.12606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
2.9976 2.5122 2.5122 2.3110 2.3110 2.3295 2.3295 2.1131 1.8124 1.8124
1.8525 1.7213 1.3806 1.3806 1.1787 1.1787 1.1738 1.0922 0.7790 0.7790
0.2318 0.2318 0.5552 0.5552 0.6872 0.6872 0.1280 0.1280 0.2649 0.2649
0.0605 0.4683 0.4683 0.3432 0.3432 0.7741 0.7201 0.5858 0.5858 0.2340
0.2624 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.46533559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30250463
PAW double counting = 82083.74583441 -81687.09403494
entropy T*S EENTRO = 0.04966358
eigenvalues EBANDS = -5170.21104521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21984433 eV
energy without entropy = -846.26950791 energy(sigma->0) = -846.23639886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1438522E-03 (-0.3949500E-06)
number of electron 560.0000478 magnetization
augmentation part 41.6592792 magnetization
Broyden mixing:
rms(total) = 0.11172E-01 rms(broyden)= 0.11172E-01
rms(prec ) = 0.12809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.5289 2.5289 2.7878 2.4163 2.4163 2.3562 2.3562 2.1002 2.1002 1.9381
1.9381 1.4342 1.4342 1.8532 1.3037 1.3037 1.0482 1.0482 0.5730 0.5730
1.0872 1.0584 0.9574 0.0954 0.0954 0.6748 0.6748 0.0069 0.0536 0.2666
0.2666 0.3059 0.3059 0.6729 0.6729 0.4462 0.4462 0.6879 0.6879 0.2389
0.2538 0.6358 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.46208099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30150517
PAW double counting = 82083.65964853 -81687.00795943
entropy T*S EENTRO = 0.04907504
eigenvalues EBANDS = -5170.21274529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21998818 eV
energy without entropy = -846.26906322 energy(sigma->0) = -846.23634653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.7190494E-05 (-0.3595415E-05)
number of electron 560.0000478 magnetization
augmentation part 41.6592792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46080.73539779
-Hartree energ DENC = -78111.46212730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30149548
PAW double counting = 82083.65789485 -81687.00620557
entropy T*S EENTRO = 0.04907291
eigenvalues EBANDS = -5170.21269452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21999537 eV
energy without entropy = -846.26906828 energy(sigma->0) = -846.23635301
--------------------------------------------------------------------------------------------------------
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 -90.0925 2 -90.1827 3 -89.9073 4 -90.0239 5 -89.8084
6 -90.2007 7 -90.1039 8 -90.0055 9 -90.1352 10 -89.5434
11 -90.0063 12 -90.1455 13 -90.1919 14 -89.9211 15 -90.2356
16 -90.1631 17 -90.8049 18 -90.0373 19 -90.0830 20 -90.1722
21 -90.1033 22 -90.0373 23 -90.0693 24 -90.3950 25 -90.0228
26 -90.2771 27 -90.1732 28 -90.9056 29 -90.4813 30 -90.2886
31 -90.3057 32 -75.5603 33 -76.0488 34 -76.0815 35 -75.7237
36 -76.5678 37 -75.8581 38 -76.0792 39 -75.3821 40 -76.0875
41 -75.9221 42 -76.0916 43 -75.4320 44 -76.0246 45 -76.0457
46 -76.0345 47 -76.3575 48 -75.5818 49 -75.7747 50 -76.0402
51 -75.7217 52 -76.5514 53 -75.9892 54 -76.0922 55 -75.9055
56 -76.0802 57 -76.0007 58 -76.0775 59 -76.0332 60 -75.9680
61 -75.9404 62 -76.1815 63 -75.5857 64 -76.2312 65 -76.0698
66 -76.5622 67 -76.6147 68 -76.1690 69 -76.0445 70 -76.2345
71 -76.0981 72 -76.0389 73 -76.0772 74 -76.2183 75 -76.0975
76 -76.3551 77 -76.1269 78 -75.9756 79 -75.6113 80 -75.8539
81 -76.0371 82 -76.1990 83 -76.6126 84 -75.9906 85 -76.0856
86 -76.5920 87 -76.0837 88 -76.2331 89 -76.0658 90 -76.1356
91 -76.0183 92 -75.6704 93 -76.0400 94 -76.0845 95 -75.8816
96 -75.9863 97 -75.9794 98 -75.9862 99 -75.4248 100 -75.4468
101 -76.3866 102 -39.0450 103 -40.7957 104 -39.0812 105 -40.7714
106 -39.0532 107 -40.8324 108 -39.0876 109 -40.8337 110 -39.9898
111 -40.0442 112 -40.2410 113 -39.8394 114 -39.5783 115 -39.7490
116 -40.4479 117 -40.1276
E-fermi : -2.0519 XC(G=0): -6.1301 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.0357 2.00000
2 -21.7184 2.00000
3 -21.5379 2.00000
4 -21.4387 2.00000
5 -21.4265 2.00000
6 -21.4112 2.00000
7 -21.3520 2.00000
8 -21.3438 2.00000
9 -21.3138 2.00000
10 -21.2886 2.00000
11 -21.2545 2.00000
12 -21.2220 2.00000
13 -21.2065 2.00000
14 -21.1180 2.00000
15 -20.9368 2.00000
16 -20.8788 2.00000
17 -20.8600 2.00000
18 -20.8486 2.00000
19 -20.8436 2.00000
20 -20.8153 2.00000
21 -20.7883 2.00000
22 -20.7840 2.00000
23 -20.7308 2.00000
24 -20.6091 2.00000
25 -20.4654 2.00000
26 -20.4062 2.00000
27 -20.3707 2.00000
28 -20.3542 2.00000
29 -20.3466 2.00000
30 -20.3345 2.00000
31 -20.3181 2.00000
32 -20.2122 2.00000
33 -20.2034 2.00000
34 -20.1581 2.00000
35 -20.1379 2.00000
36 -20.0589 2.00000
37 -19.9981 2.00000
38 -19.9662 2.00000
39 -19.9506 2.00000
40 -19.9144 2.00000
41 -19.8737 2.00000
42 -19.8528 2.00000
43 -19.8293 2.00000
44 -19.7983 2.00000
45 -19.7922 2.00000
46 -19.7790 2.00000
47 -19.7631 2.00000
48 -19.7567 2.00000
49 -19.7495 2.00000
50 -19.7420 2.00000
51 -19.7333 2.00000
52 -19.7310 2.00000
53 -19.7230 2.00000
54 -19.7085 2.00000
55 -19.7014 2.00000
56 -19.6898 2.00000
57 -19.6878 2.00000
58 -19.6713 2.00000
59 -19.6680 2.00000
60 -19.6611 2.00000
61 -19.6509 2.00000
62 -19.6267 2.00000
63 -19.6186 2.00000
64 -19.5651 2.00000
65 -19.5479 2.00000
66 -19.4993 2.00000
67 -19.4383 2.00000
68 -19.3384 2.00000
69 -19.3073 2.00000
70 -19.1663 2.00000
71 -11.5284 2.00000
72 -11.0663 2.00000
73 -10.8601 2.00000
74 -10.8368 2.00000
75 -10.7450 2.00000
76 -10.7178 2.00000
77 -10.6617 2.00000
78 -10.5626 2.00000
79 -10.5434 2.00000
80 -10.3887 2.00000
81 -10.2570 2.00000
82 -10.0642 2.00000
83 -10.0466 2.00000
84 -9.8218 2.00000
85 -9.7761 2.00000
86 -9.7122 2.00000
87 -9.6787 2.00000
88 -9.6552 2.00000
89 -9.6172 2.00000
90 -9.6012 2.00000
91 -9.4154 2.00000
92 -9.2956 2.00000
93 -8.9945 2.00000
94 -8.9245 2.00000
95 -8.8885 2.00000
96 -8.8444 2.00000
97 -8.7690 2.00000
98 -8.6585 2.00000
99 -8.5895 2.00000
100 -8.5843 2.00000
101 -8.5716 2.00000
102 -8.4951 2.00000
103 -8.3925 2.00000
104 -8.2709 2.00000
105 -8.1543 2.00000
106 -8.1272 2.00000
107 -8.1234 2.00000
108 -8.0864 2.00000
109 -8.0794 2.00000
110 -8.0692 2.00000
111 -7.9731 2.00000
112 -7.9718 2.00000
113 -7.9219 2.00000
114 -7.8988 2.00000
115 -7.8748 2.00000
116 -7.8591 2.00000
117 -7.8105 2.00000
118 -7.7615 2.00000
119 -7.7394 2.00000
120 -7.7180 2.00000
121 -7.6504 2.00000
122 -7.6081 2.00000
123 -7.6033 2.00000
124 -7.5710 2.00000
125 -7.5636 2.00000
126 -7.5367 2.00000
127 -7.5180 2.00000
128 -7.4349 2.00000
129 -7.4238 2.00000
130 -7.3901 2.00000
131 -7.3874 2.00000
132 -7.3637 2.00000
133 -7.3390 2.00000
134 -7.2775 2.00000
135 -7.2475 2.00000
136 -7.1805 2.00000
137 -7.0621 2.00000
138 -6.9783 2.00000
139 -6.7673 2.00000
140 -6.6733 2.00000
141 -6.5666 2.00000
142 -6.1647 2.00000
143 -5.8501 2.00000
144 -5.8394 2.00000
145 -5.7609 2.00000
146 -5.6154 2.00000
147 -5.5173 2.00000
148 -5.4750 2.00000
149 -5.4435 2.00000
150 -5.4204 2.00000
151 -5.4129 2.00000
152 -5.3813 2.00000
153 -5.3533 2.00000
154 -5.3282 2.00000
155 -5.2996 2.00000
156 -5.2831 2.00000
157 -5.2476 2.00000
158 -5.2070 2.00000
159 -5.1957 2.00000
160 -5.1895 2.00000
161 -5.1710 2.00000
162 -5.0948 2.00000
163 -5.0860 2.00000
164 -5.0714 2.00000
165 -5.0492 2.00000
166 -5.0267 2.00000
167 -4.9914 2.00000
168 -4.9731 2.00000
169 -4.9565 2.00000
170 -4.9305 2.00000
171 -4.9074 2.00000
172 -4.8781 2.00000
173 -4.8476 2.00000
174 -4.8336 2.00000
175 -4.7986 2.00000
176 -4.7648 2.00000
177 -4.7423 2.00000
178 -4.7333 2.00000
179 -4.7054 2.00000
180 -4.6922 2.00000
181 -4.6567 2.00000
182 -4.6305 2.00000
183 -4.6020 2.00000
184 -4.5934 2.00000
185 -4.5604 2.00000
186 -4.5508 2.00000
187 -4.5299 2.00000
188 -4.5103 2.00000
189 -4.5055 2.00000
190 -4.4753 2.00000
191 -4.4639 2.00000
192 -4.4456 2.00000
193 -4.4268 2.00000
194 -4.4031 2.00000
195 -4.3666 2.00000
196 -4.3211 2.00000
197 -4.2951 2.00000
198 -4.2868 2.00000
199 -4.2331 2.00000
200 -4.2113 2.00000
201 -4.1946 2.00000
202 -4.1688 2.00000
203 -4.1520 2.00000
204 -4.1451 2.00000
205 -4.1226 2.00000
206 -4.1137 2.00000
207 -4.0771 2.00000
208 -4.0665 2.00000
209 -4.0019 2.00000
210 -3.9875 2.00000
211 -3.9643 2.00000
212 -3.9296 2.00000
213 -3.9085 2.00000
214 -3.8905 2.00000
215 -3.8705 2.00000
216 -3.8625 2.00000
217 -3.8525 2.00000
218 -3.8298 2.00000
219 -3.7970 2.00000
220 -3.7480 2.00000
221 -3.7442 2.00000
222 -3.6921 2.00000
223 -3.6616 2.00000
224 -3.6452 2.00000
225 -3.6338 2.00000
226 -3.6032 2.00000
227 -3.5934 2.00000
228 -3.5585 2.00000
229 -3.5305 2.00000
230 -3.5002 2.00000
231 -3.4820 2.00000
232 -3.4765 2.00000
233 -3.4606 2.00000
234 -3.4444 2.00000
235 -3.4331 2.00000
236 -3.4002 2.00000
237 -3.3838 2.00000
238 -3.3780 2.00000
239 -3.3418 2.00000
240 -3.3274 2.00000
241 -3.2956 2.00000
242 -3.2870 2.00000
243 -3.2415 2.00000
244 -3.2264 2.00000
245 -3.2101 2.00000
246 -3.1888 2.00000
247 -3.1774 2.00000
248 -3.1668 2.00000
249 -3.1243 2.00000
250 -3.1121 2.00000
251 -3.0916 2.00000
252 -3.0636 2.00000
253 -3.0493 2.00000
254 -3.0395 2.00000
255 -3.0137 2.00000
256 -2.9863 2.00000
257 -2.9788 2.00000
258 -2.9476 2.00000
259 -2.9174 2.00000
260 -2.9110 2.00000
261 -2.8983 2.00000
262 -2.8503 2.00000
263 -2.8369 2.00000
264 -2.7988 2.00000
265 -2.7924 2.00000
266 -2.7231 2.00002
267 -2.7007 2.00004
268 -2.6905 2.00006
269 -2.6578 2.00016
270 -2.6505 2.00019
271 -2.6127 2.00054
272 -2.5912 2.00092
273 -2.5567 2.00208
274 -2.5347 2.00337
275 -2.5100 2.00560
276 -2.4797 2.00994
277 -2.4236 2.02458
278 -2.2686 2.06352
279 -2.1995 1.94489
280 -2.1874 1.90349
281 2.7739 -0.00000
282 3.0391 -0.00000
283 3.6127 0.00000
284 4.0147 0.00000
285 4.2810 0.00000
286 4.3004 0.00000
287 4.5406 0.00000
288 4.6263 0.00000
289 4.7346 0.00000
290 4.9104 0.00000
291 4.9447 0.00000
292 5.0109 0.00000
293 5.0654 0.00000
294 5.2132 0.00000
295 5.2338 0.00000
296 5.3350 0.00000
297 5.4090 0.00000
298 5.4518 0.00000
299 5.4924 0.00000
300 5.5628 0.00000
301 5.6291 0.00000
302 5.7019 0.00000
303 5.7958 0.00000
304 5.8644 0.00000
305 5.9412 0.00000
306 5.9961 0.00000
307 6.0714 0.00000
308 6.1530 0.00000
309 6.1743 0.00000
310 6.2048 0.00000
311 6.2130 0.00000
312 6.2552 0.00000
313 6.3565 0.00000
314 6.3845 0.00000
315 6.4148 0.00000
316 6.4337 0.00000
317 6.4951 0.00000
318 6.5309 0.00000
319 6.5377 0.00000
320 6.5762 0.00000
321 6.5926 0.00000
322 6.6410 0.00000
323 6.6574 0.00000
324 6.6685 0.00000
325 6.7308 0.00000
326 6.7766 0.00000
327 6.7865 0.00000
328 6.8233 0.00000
329 6.8526 0.00000
330 6.8896 0.00000
331 6.9172 0.00000
332 6.9409 0.00000
333 6.9950 0.00000
334 7.0216 0.00000
335 7.0346 0.00000
336 7.0845 0.00000
337 7.1078 0.00000
338 7.1114 0.00000
339 7.1564 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0191 2.00000
2 -21.6316 2.00000
3 -21.5940 2.00000
4 -21.5213 2.00000
5 -21.4719 2.00000
6 -21.3803 2.00000
7 -21.3550 2.00000
8 -21.3217 2.00000
9 -21.2767 2.00000
10 -21.2599 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57515.40320 57608.96939-69043.82597 -21.04669 318.48182 -185.05998
Hartree 67661.83501 67376.96830-56928.00962 18.73500 300.52981 -72.43204
E(xc) -2610.49547 -2608.53473 -2610.15714 0.86501 -0.09732 -0.35820
Local ************************118083.20941 24.11140 -620.26060 215.24623
n-local -804.25035 -795.80832 -778.81221 -10.33800 -0.43896 -3.97783
augment 337.40906 331.02018 328.70322 -0.24540 0.18702 3.01768
Kinetic 10561.27547 10459.66327 10420.19506 -6.00612 1.32077 44.30515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8092794 -28.9238246 -45.1000575 6.0751999 -0.2774557 0.7410156
in kB -12.8269845 -20.8321427 -32.4829392 4.3756119 -0.1998351 0.5337103
external PRESSURE = -22.0473555 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
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length of vectors
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0.219E+02 0.214E+03 -.894E+03 -.290E+02 -.239E+03 0.908E+03 0.697E+01 0.247E+02 -.140E+02 -.220E-01 0.495E-01 -.114E-01
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0.711E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.929E+03 0.222E+02 0.591E+01 0.237E+02 -.664E-02 0.338E-03 -.749E-01
0.454E+02 -.574E+02 -.112E+03 -.566E+02 0.696E+02 0.127E+03 0.111E+02 -.121E+02 -.156E+02 -.199E-01 -.192E-01 0.128E+00
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0.729E+00 0.585E+01 -.492E+03 -.212E+00 -.207E+02 0.482E+03 -.605E+00 0.148E+02 0.105E+02 0.332E-02 -.157E-01 0.501E-01
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0.458E+02 0.640E+02 -.178E+03 -.596E+02 -.775E+02 0.162E+03 0.130E+02 0.137E+02 0.174E+02 0.252E-01 -.272E-02 0.102E+00
0.125E+01 -.921E+02 0.655E+03 -.341E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.417E+01 -.164E-01 0.137E-01 0.452E-01
0.274E+02 0.174E+02 -.388E+03 -.373E+02 -.109E+02 0.400E+03 0.997E+01 -.640E+01 -.122E+02 -.249E-01 0.178E-01 0.906E-01
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0.675E+02 -.104E+03 -.641E+03 -.842E+02 0.100E+03 0.620E+03 0.167E+02 0.368E+01 0.213E+02 0.677E-02 -.630E-01 0.584E-01
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0.671E+02 0.982E+02 -.912E+03 -.699E+02 -.102E+03 0.925E+03 0.227E+01 0.385E+01 -.130E+02 0.570E-01 0.331E-01 -.844E-02
0.123E+02 -.159E+02 -.504E+03 -.334E+02 0.412E+02 0.497E+03 0.211E+02 -.253E+02 0.670E+01 -.390E-01 -.266E-01 0.443E-01
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0.837E+02 -.146E+03 -.683E+03 -.963E+02 0.168E+03 0.656E+03 0.125E+02 -.220E+02 0.275E+02 0.239E-01 -.386E-01 0.200E-01
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0.141E+03 -.135E+03 -.854E+03 -.170E+03 0.156E+03 0.841E+03 0.279E+02 -.201E+02 0.145E+02 0.607E-01 -.474E-01 -.736E-01
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-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.423E-02 -.298E-02 -.179E-01
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.205E-02 0.108E-01 -.940E-02
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.104E-02 0.126E-02 -.167E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.151E-02 0.525E-02 -.965E-02
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.108E-02 -.199E-02 -.177E-01
-.284E+02 0.391E+02 -.278E+02 0.337E+02 -.423E+02 0.232E+02 -.535E+01 0.324E+01 0.463E+01 -.108E-01 0.320E-02 0.146E-01
0.453E+02 0.541E+02 -.947E+02 -.511E+02 -.588E+02 0.913E+02 0.576E+01 0.463E+01 0.341E+01 0.981E-02 0.852E-02 0.208E-02
0.483E+02 -.748E+02 -.145E+03 -.533E+02 0.813E+02 0.145E+03 0.501E+01 -.654E+01 0.564E+00 0.187E-02 -.573E-02 -.230E-02
-.252E+02 0.745E+02 -.160E+03 0.275E+02 -.823E+02 0.160E+03 -.224E+01 0.777E+01 -.308E+00 0.174E-02 0.106E-02 -.960E-02
0.263E+02 -.446E+01 -.195E+03 -.307E+02 0.196E+01 0.202E+03 0.432E+01 0.254E+01 -.644E+01 -.261E-02 -.697E-02 0.352E-02
-.796E+02 -.474E+02 -.160E+03 0.859E+02 0.523E+02 0.161E+03 -.649E+01 -.481E+01 -.121E+01 -.428E-01 -.331E-01 -.200E-01
-.474E+01 -.604E+01 -.193E+03 0.662E+01 0.533E+01 0.200E+03 -.183E+01 0.637E+00 -.765E+01 0.872E-02 -.681E-02 -.336E-01
0.402E+02 -.738E+02 -.201E+03 -.423E+02 0.780E+02 0.207E+03 0.211E+01 -.457E+01 -.629E+01 0.314E-02 -.371E-02 -.233E-02
-----------------------------------------------------------------------------------------------
-.901E+02 -.851E+02 0.436E+02 0.675E-12 0.327E-12 0.483E-12 0.900E+02 0.854E+02 -.485E+02 0.629E-01 -.211E+00 0.489E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.003535 0.113145 0.252794
3.58959 1.21708 7.20073 -0.065536 -0.049777 0.103934
2.96019 0.86813 14.27191 0.064007 0.040646 -0.008598
0.92656 3.88259 3.51145 -0.011974 -0.030973 0.118019
0.85831 3.73111 10.84176 -0.031776 0.367777 -0.357472
3.37277 3.62283 5.36114 0.000193 0.010271 0.080173
3.32856 3.41808 12.59813 0.052261 0.149343 0.209876
1.20356 6.15965 8.95365 -0.096610 -0.188094 0.350688
3.64701 6.09212 7.18926 -0.001580 0.001757 0.204927
3.11563 5.83386 14.43278 -0.367914 -0.261602 -0.467933
1.05408 8.74028 3.43899 -0.000584 0.010299 0.116434
0.80825 8.54511 10.86511 0.307653 -0.132253 0.061617
3.45220 8.50379 5.35799 -0.010775 -0.031597 0.075196
3.32063 8.18568 12.62702 -0.013216 0.073195 0.026751
6.03615 1.69686 9.06506 0.023606 -0.025403 -0.038885
8.42030 0.97298 7.22532 0.081559 -0.007158 0.070656
7.92213 1.18984 14.44828 -0.112995 -0.014893 0.037646
5.76205 3.60490 3.48479 0.045759 -0.017113 0.151790
5.79472 4.14746 10.80471 -0.303281 0.796599 -0.117176
8.20043 3.39586 5.38124 0.030466 0.028789 0.078511
8.11480 3.44513 12.56160 0.042861 0.009097 0.020102
6.10805 6.62384 9.02796 -0.070437 -0.059709 0.270183
8.48264 5.90085 7.15209 0.055295 0.037333 0.180820
7.93552 6.39191 15.28841 -0.474471 -0.039127 0.122079
5.83325 8.48218 3.46283 0.038929 0.005749 0.156440
5.69748 9.02149 10.85720 0.355079 -0.662287 0.699896
8.29882 8.29484 5.30974 0.007516 0.001396 0.066325
8.14660 8.34504 12.77069 -0.035911 -0.043085 0.081908
9.39685 3.78408 15.24279 0.085436 0.007826 -0.007739
5.30306 2.12569 15.29172 -0.098598 0.451118 0.191543
5.85287 4.87591 16.88824 2.165868 -1.656513 -1.744000
0.64439 0.17696 2.42622 -0.006206 0.001120 -0.023913
0.74100 0.30869 10.27768 -0.125176 0.030853 -0.144666
2.88448 2.37469 6.29324 -0.001551 0.049142 -0.047579
2.97880 1.83448 12.94827 -0.001694 0.138138 0.018434
1.45151 2.64674 2.52576 0.008061 0.023596 -0.042315
1.46876 2.72366 9.72716 -0.034237 -0.190116 -0.171740
4.02164 4.79926 6.28100 0.017047 -0.113882 -0.085757
3.46264 4.31829 13.97246 0.011802 -0.201993 -0.162703
4.47974 3.03892 4.31776 0.059041 -0.016269 -0.069645
4.31661 3.68215 11.26569 -0.467533 -0.638861 1.399278
2.11706 4.27240 4.55941 -0.072541 0.021795 -0.061879
1.88281 3.95975 12.04762 -0.033414 0.020470 0.015061
2.55190 0.71329 8.35220 0.064269 -0.007476 -0.099477
1.47167 0.72214 14.92504 -0.026486 -0.003883 0.017154
0.08341 1.43866 7.87971 -0.074045 0.012439 -0.115786
8.73196 2.25375 15.41164 -0.009322 0.014464 0.038893
0.44175 5.09899 2.57529 -0.004296 0.008889 -0.022915
0.63773 5.16482 10.10864 -0.230151 0.166336 -0.448584
2.95125 7.26048 6.28911 -0.017120 0.088260 -0.089290
3.65893 6.70060 13.15976 0.081581 0.283555 -0.178280
1.56248 7.45987 2.50371 0.006855 -0.019483 -0.038608
1.35048 7.61258 9.66019 -0.029927 0.074264 -0.040719
4.05657 9.69745 6.29069 0.019646 -0.070806 -0.062255
3.63413 9.19320 13.86753 -0.019890 -0.065255 -0.056866
4.59099 7.91576 4.35308 0.054707 0.006250 -0.052381
4.23281 8.50859 11.33557 0.381828 0.160783 -0.408857
2.22236 9.13945 4.50719 -0.059640 0.021389 -0.057881
1.77391 8.44725 12.17480 -0.005855 -0.027115 -0.014896
2.64685 5.65476 8.40204 0.082970 0.028696 -0.142545
0.22681 6.28753 7.66557 -0.047734 0.053807 -0.141941
9.07336 5.29585 15.87896 -0.251282 0.008436 0.023035
5.38392 9.65427 2.45359 0.014382 -0.007266 -0.039265
5.55520 0.81078 10.34841 0.097433 -0.031871 0.162341
7.91224 1.92803 6.01403 -0.028793 0.061287 -0.041432
7.62170 1.94968 13.02210 0.001829 0.032060 -0.008845
6.28554 2.33641 2.54176 -0.009223 0.007284 -0.040980
6.36658 3.19261 9.61539 0.077219 -0.101647 0.087738
8.51294 4.36385 6.64820 -0.010468 -0.126855 -0.118574
8.93085 4.18701 13.73142 -0.039844 0.008398 0.026580
9.44878 3.23774 4.36018 0.095372 -0.019131 -0.077282
9.16950 3.21020 11.41731 1.184722 -0.303010 -1.850277
6.92645 3.97821 4.56292 -0.086865 0.019351 -0.066585
6.83088 4.25683 12.05371 -0.020779 0.031875 -0.003335
7.34095 0.97883 8.43504 -0.052793 0.015973 -0.006429
6.50689 0.94098 15.26039 -0.128515 0.317869 0.109113
4.89956 1.84076 7.92183 0.022448 0.000554 -0.006329
3.84106 1.43946 15.53265 0.209517 0.105200 0.067508
5.34721 4.79373 2.48188 -0.004413 0.018678 -0.066043
5.67529 5.67096 10.26805 -0.162556 0.097295 -0.405527
7.99725 6.80777 5.89551 -0.034650 0.072786 -0.077904
8.06186 7.00286 13.73606 -0.085375 -0.089686 0.174070
6.32564 7.19929 2.52386 0.006838 -0.002401 -0.042726
6.26555 8.12359 9.63228 -0.000757 0.073929 -0.151031
8.61515 9.23336 6.60173 0.008740 -0.071569 -0.070502
8.63027 9.53596 13.90298 -0.021163 0.004419 0.007799
9.54610 8.16156 4.28925 0.100224 -0.014998 -0.064569
9.07397 8.10290 11.39116 -0.738035 0.251210 1.716194
7.02883 8.89158 4.49465 -0.098768 0.047737 -0.084939
6.70893 8.84990 12.16504 -0.020165 0.016881 -0.003148
7.51065 6.08997 8.43386 0.015888 -0.019728 -0.093528
6.49545 5.59631 15.49061 0.015468 0.340309 0.757672
5.01577 6.66898 7.83504 -0.042242 0.012951 -0.131689
3.88528 6.03798 15.85455 0.329786 0.076697 0.473752
5.46780 3.33199 16.37238 -0.475927 0.161287 -0.044917
5.29680 2.67581 13.72975 0.002583 -0.011803 0.115749
8.09836 7.61582 16.38193 -0.007344 -0.076515 -0.042092
1.18046 3.55931 15.75162 -0.060375 -0.003273 -0.000425
1.57217 6.32291 14.59872 -0.141180 0.088132 0.041951
7.14827 4.38105 17.85210 0.184684 0.265600 0.114040
4.95745 5.68022 17.96308 -0.823904 0.609447 1.402968
0.95210 1.12076 2.52247 -0.000010 -0.024452 -0.001204
1.89314 2.93082 1.70904 0.005505 -0.017315 0.018164
0.88183 5.99330 2.57623 0.004762 -0.003734 0.006526
1.99364 7.70856 1.66965 -0.002179 -0.010260 0.034506
5.71907 0.84666 2.54068 0.003532 -0.017645 -0.015581
6.66177 2.60193 1.68657 0.004084 -0.012746 0.020657
5.72170 5.71592 2.54705 0.012906 0.008688 0.006528
6.71525 7.45201 1.67072 0.009072 -0.015524 0.029887
5.98562 2.25251 13.16847 -0.066079 -0.011662 0.066711
0.79372 0.16639 14.49288 -0.027971 -0.015862 -0.012111
7.49620 8.37454 16.28817 0.034182 -0.027230 -0.013925
1.43051 2.61106 15.77540 -0.001300 0.021150 -0.020655
1.07830 6.00392 15.37698 -0.092242 0.034012 -0.003669
7.90674 4.97924 17.98533 -0.188573 -0.014297 -0.101831
5.21054 5.58258 18.91136 0.054319 -0.086261 -0.804202
3.59960 6.60846 16.60147 0.049992 -0.406615 -0.645788
-----------------------------------------------------------------------------------
total drift: -0.004188 0.004920 0.052882
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2199953733 eV
energy without entropy= -846.2690682819 energy(sigma->0) = -846.23635301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.983 0.503 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.603 0.915 0.461 1.979
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.630 0.992 0.509 2.131
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.994 0.522 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.615 0.918 0.443 1.976
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.599 0.893 0.434 1.926
29 0.622 0.950 0.468 2.040
30 0.620 0.951 0.473 2.043
31 0.608 0.909 0.441 1.958
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.971 0.006 4.213
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.234 2.995 0.006 4.235
40 1.235 2.990 0.006 4.231
41 1.235 2.974 0.005 4.213
42 1.234 2.991 0.005 4.231
43 1.236 3.004 0.006 4.246
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.973 0.009 4.221
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.239 2.991 0.006 4.236
52 1.238 2.972 0.010 4.220
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 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.993 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.947 0.006 4.195
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.234
74 1.238 3.000 0.006 4.244
75 1.232 3.005 0.005 4.242
76 1.242 2.944 0.007 4.192
77 1.231 3.005 0.005 4.241
78 1.242 2.970 0.007 4.220
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.010 0.004 4.243
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.942 0.006 4.189
93 1.231 3.007 0.005 4.243
94 1.236 2.981 0.009 4.226
95 1.226 2.981 0.004 4.211
96 1.246 2.975 0.010 4.232
97 1.244 2.950 0.011 4.204
98 1.246 2.954 0.011 4.212
99 1.243 2.969 0.011 4.223
100 1.246 2.935 0.010 4.190
101 1.244 2.960 0.011 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.148 0.005 0.000 0.154
117 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 108.10 239.15 16.03 363.28
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): 1309.261
User time (sec): 989.845
System time (sec): 319.416
Elapsed time (sec): 1310.933
Maximum memory used (kb): 961808.
Average memory used (kb): N/A
Minor page faults: 492297
Major page faults: 0
Voluntary context switches: 58379