./iterations/neb0_image08_iter13_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 2025.06.30 23:33:04
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 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 43 1.64 39 1.65 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.598 0.616- 39 1.63 94 1.63 99 1.64 51 1.65
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.841 0.539- 57 1.61 51 1.62 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 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 0.816 0.657 0.652- 97 1.64 92 1.65 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 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 0.545 0.216 0.652- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.604 0.497 0.720- 95 1.68 100 1.69 92 1.70 101 1.74
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 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.442 0.596- 10 1.63 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 1.67
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 0.687 0.561- 14 1.62 10 1.65
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 0.932 0.544 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.65
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 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 0.096 0.651- 17 1.65 30 1.68
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 1.65 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 0.978 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 0.671 0.572 0.661- 24 1.65 31 1.70
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.397 0.621 0.678- 117 0.98 10 1.63
95 0.565 0.337 0.699- 30 1.62 31 1.68
96 0.544 0.275 0.586- 110 0.98 30 1.65
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.63
99 0.161 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.447 0.761- 115 0.97 31 1.69
101 0.507 0.587 0.770- 116 0.95 31 1.74
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 0.232 0.562- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.769 0.860 0.695- 97 0.97
113 0.147 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.815 0.507 0.767- 100 0.97
116 0.537 0.570 0.808- 101 0.95
117 0.370 0.682 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
0.303992880 0.089230780 0.609303660
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341150670 0.349791920 0.537204640
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.320477260 0.598170910 0.616282920
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340522870 0.840751490 0.538880940
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812875900 0.121968090 0.616675290
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832813010 0.353522930 0.536195370
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816264340 0.656887260 0.652496950
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835958530 0.856354810 0.545109740
0.964425210 0.388339200 0.650575880
0.544597040 0.215866760 0.652379790
0.604145370 0.497008340 0.719765740
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306098520 0.188128620 0.552724690
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354897880 0.442293550 0.596006380
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192857290 0.406204200 0.514298580
0.261885800 0.073200270 0.356510000
0.151101020 0.074453090 0.637008630
0.008559350 0.147641230 0.336342060
0.896072030 0.231174640 0.657741250
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.375205280 0.687326590 0.561105530
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372726340 0.943294750 0.591961290
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181824450 0.867134020 0.519708380
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932049800 0.544039910 0.677500170
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781890490 0.200206860 0.555803100
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916022670 0.429723440 0.586158090
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700833830 0.436856080 0.514592300
0.753356380 0.100451130 0.360046030
0.668116630 0.096077010 0.651317280
0.502812360 0.188906410 0.338139770
0.394173100 0.147902710 0.663041340
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826651220 0.718969770 0.586335610
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885660670 0.978379090 0.593387890
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688365450 0.908284390 0.519336860
0.770772090 0.624976230 0.359995680
0.670795580 0.572276230 0.660524430
0.514737690 0.684396840 0.334435130
0.397171320 0.620895140 0.677589520
0.564936250 0.336977800 0.699094390
0.544011160 0.275171910 0.586437090
0.830931280 0.781674110 0.699202620
0.121127740 0.365165220 0.672277730
0.161354060 0.649324520 0.622819100
0.737728200 0.446720240 0.760505460
0.507447640 0.586668340 0.769726310
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
0.614123780 0.231677230 0.562377220
0.081478490 0.017380080 0.618579010
0.769440850 0.859605050 0.695299970
0.146531930 0.267853420 0.673226180
0.110159140 0.616184970 0.655956540
0.814774300 0.506939900 0.767379710
0.537292710 0.570046930 0.807808180
0.369692260 0.682379250 0.708543430
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
0.30399288 0.08923078 0.60930366
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34115067 0.34979192 0.53720464
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.32047726 0.59817091 0.61628292
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34052287 0.84075149 0.53888094
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81287590 0.12196809 0.61667529
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83281301 0.35352293 0.53619537
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81626434 0.65688726 0.65249695
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83595853 0.85635481 0.54510974
0.96442521 0.38833920 0.65057588
0.54459704 0.21586676 0.65237979
0.60414537 0.49700834 0.71976574
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30609852 0.18812862 0.55272469
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35489788 0.44229355 0.59600638
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19285729 0.40620420 0.51429858
0.26188580 0.07320027 0.35651000
0.15110102 0.07445309 0.63700863
0.00855935 0.14764123 0.33634206
0.89607203 0.23117464 0.65774125
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37520528 0.68732659 0.56110553
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37272634 0.94329475 0.59196129
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18182445 0.86713402 0.51970838
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93204980 0.54403991 0.67750017
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78189049 0.20020686 0.55580310
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91602267 0.42972344 0.58615809
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70083383 0.43685608 0.51459230
0.75335638 0.10045113 0.36004603
0.66811663 0.09607701 0.65131728
0.50281236 0.18890641 0.33813977
0.39417310 0.14790271 0.66304134
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82665122 0.71896977 0.58633561
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88566067 0.97837909 0.59338789
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68836545 0.90828439 0.51933686
0.77077209 0.62497623 0.35999568
0.67079558 0.57227623 0.66052443
0.51473769 0.68439684 0.33443513
0.39717132 0.62089514 0.67758952
0.56493625 0.33697780 0.69909439
0.54401116 0.27517191 0.58643709
0.83093128 0.78167411 0.69920262
0.12112774 0.36516522 0.67227773
0.16135406 0.64932452 0.62281910
0.73772820 0.44672024 0.76050546
0.50744764 0.58666834 0.76972631
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
0.61412378 0.23167723 0.56237722
0.08147849 0.01738008 0.61857901
0.76944085 0.85960505 0.69529997
0.14653193 0.26785342 0.67322618
0.11015914 0.61618497 0.65595654
0.81477430 0.50693990 0.76737971
0.53729271 0.57004693 0.80780818
0.36969226 0.68237925 0.70854343
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96220390 0.86949327 14.27457117
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32428130 3.40848440 12.58545840
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.12283297 5.82876876 14.43807904
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31816381 8.19255156 12.62473022
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.92092289 1.18849610 14.44727136
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11519647 3.44484056 12.56181355
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95394093 6.40091967 15.28648975
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14584742 8.34459530 12.77065655
9.39766786 3.78410143 15.24148353
5.30672783 2.10347479 15.28374496
5.88698581 4.84300831 16.86244143
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98272193 1.83318547 12.94905717
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45823851 4.30984989 13.96304675
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87926315 3.95818371 12.04882256
2.55189904 0.71328685 8.35220220
1.47237669 0.72549473 14.92363434
0.08340505 1.43866339 7.87971415
8.73161260 2.25263967 15.40935153
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65612031 6.69753024 13.14540080
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63196473 9.19176590 13.86827967
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.77175562 8.44963137 12.17556162
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08219151 5.30129898 15.87225718
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61899114 1.95087971 13.02117717
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92601802 4.18736271 13.73232416
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82914911 4.25686544 12.05570373
7.34094564 0.97882796 8.43504318
6.51034224 0.93620513 15.25885281
4.89956454 1.84076451 7.92183033
3.84094882 1.44121134 15.53352034
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.05515402 7.00587151 13.73648304
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.63016098 9.53363893 13.90170160
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70765322 8.85061375 12.16685777
7.51064989 6.08996838 8.43386359
6.53644679 5.57644271 15.47455498
5.01576877 6.66898182 7.83503921
3.87016444 6.05020093 15.87435045
5.50491960 3.28361952 16.37815966
5.30101883 2.68136315 13.73886048
8.09686029 7.61688266 16.38069524
1.18030746 3.55828676 15.74990753
1.57228559 6.32722591 14.59120657
7.18865965 4.35298497 17.81687856
4.94473219 5.71668404 18.03290168
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
5.98421863 2.25753707 13.17519355
0.79395248 0.16935706 14.49187110
7.49767786 8.37626668 16.28926520
1.42785402 2.61004944 15.77212751
1.07342591 6.00430353 15.36753991
7.93942151 4.93978461 17.97792628
5.23555210 5.55471970 18.92507154
3.60239968 6.64932177 16.59952874
--------------------------------------------------------------------------------------------------------
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 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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) : 0.4231709E+04 (-0.2385690E+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 = 46069.58462102
-Hartree energ DENC = -76184.85932603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.51172721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02287825
eigenvalues EBANDS = -1925.61125464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.70856221 eV
energy without entropy = 4231.68568396 energy(sigma->0) = 4231.70093612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4657649E+04 (-0.4558035E+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 = 46069.58462102
-Hartree energ DENC = -76184.85932603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.51172721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02116093
eigenvalues EBANDS = -6583.25858220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.94048267 eV
energy without entropy = -425.96164360 energy(sigma->0) = -425.94753632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163389E+03 (-0.5140636E+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 = 46069.58462102
-Hartree energ DENC = -76184.85932603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.51172721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02789015
eigenvalues EBANDS = -7099.60425178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.27942303 eV
energy without entropy = -942.30731318 energy(sigma->0) = -942.28871975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1240434E+02 (-0.1235852E+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 = 46069.58462102
-Hartree energ DENC = -76184.85932603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.51172721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02963146
eigenvalues EBANDS = -7112.01033316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.68376310 eV
energy without entropy = -954.71339456 energy(sigma->0) = -954.69364025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4090989E+00 (-0.4085659E+00)
number of electron 560.0000346 magnetization
augmentation part 51.8789908 magnetization
Broyden mixing:
rms(total) = 0.81013E+01 rms(broyden)= 0.80956E+01
rms(prec ) = 0.84140E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -76184.85932603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.51172721
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02907994
eigenvalues EBANDS = -7112.41888057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.09286203 eV
energy without entropy = -955.12194197 energy(sigma->0) = -955.10255535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080106E+03 (-0.4709603E+02)
number of electron 560.0000291 magnetization
augmentation part 42.2219415 magnetization
Broyden mixing:
rms(total) = 0.37493E+01 rms(broyden)= 0.37469E+01
rms(prec ) = 0.37824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1315
1.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -77502.53799900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.32162473
PAW double counting = 45769.08441254 -45372.39287556
entropy T*S EENTRO = 0.01502072
eigenvalues EBANDS = -5746.87423058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08225516 eV
energy without entropy = -847.09727587 energy(sigma->0) = -847.08726206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4751729E+00 (-0.1438737E+01)
number of electron 560.0000289 magnetization
augmentation part 41.5488503 magnetization
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14581E+01
rms(prec ) = 0.14870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.2747 1.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -77718.34586827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.29594149
PAW double counting = 65192.76290087 -64795.70803014
entropy T*S EENTRO = 0.01321827
eigenvalues EBANDS = -5541.92703649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60708227 eV
energy without entropy = -846.62030053 energy(sigma->0) = -846.61148836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3630009E+00 (-0.9348661E-01)
number of electron 560.0000291 magnetization
augmentation part 41.7579948 magnetization
Broyden mixing:
rms(total) = 0.59801E+00 rms(broyden)= 0.59799E+00
rms(prec ) = 0.61630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
1.0853 1.0853 2.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -77825.04085874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.24116976
PAW double counting = 75064.34381945 -74667.33541844
entropy T*S EENTRO = 0.01446096
eigenvalues EBANDS = -5438.76904636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24408136 eV
energy without entropy = -846.25854232 energy(sigma->0) = -846.24890168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7840589E-01 (-0.4284130E-01)
number of electron 560.0000291 magnetization
augmentation part 41.6857601 magnetization
Broyden mixing:
rms(total) = 0.87388E-01 rms(broyden)= 0.87344E-01
rms(prec ) = 0.10112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
2.5165 1.0360 1.0360 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -77963.27053482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.18153142
PAW double counting = 82927.85110829 -82531.39906692
entropy T*S EENTRO = 0.01778773
eigenvalues EBANDS = -5305.84829317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16567547 eV
energy without entropy = -846.18346320 energy(sigma->0) = -846.17160471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7995373E-02 (-0.6690954E-02)
number of electron 560.0000291 magnetization
augmentation part 41.6438633 magnetization
Broyden mixing:
rms(total) = 0.59167E-01 rms(broyden)= 0.59117E-01
rms(prec ) = 0.72035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
2.5505 1.6568 1.0249 1.0249 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -77992.19309473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.71268090
PAW double counting = 82428.47458634 -82031.98555003
entropy T*S EENTRO = 0.02554892
eigenvalues EBANDS = -5277.49364350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15768009 eV
energy without entropy = -846.18322901 energy(sigma->0) = -846.16619640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1508622E-01 (-0.9447758E-03)
number of electron 560.0000292 magnetization
augmentation part 41.6579454 magnetization
Broyden mixing:
rms(total) = 0.82452E-01 rms(broyden)= 0.82162E-01
rms(prec ) = 0.10083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.5516 1.6626 1.0254 1.0254 0.6828 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78008.38238949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83873523
PAW double counting = 82231.13182815 -81834.56104777
entropy T*S EENTRO = 0.05990323
eigenvalues EBANDS = -5261.53141525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14259388 eV
energy without entropy = -846.20249711 energy(sigma->0) = -846.16256162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.2012985E-02 (-0.3251479E-03)
number of electron 560.0000292 magnetization
augmentation part 41.6574087 magnetization
Broyden mixing:
rms(total) = 0.58467E-01 rms(broyden)= 0.58446E-01
rms(prec ) = 0.74553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.5497 1.8360 1.0369 1.0369 0.8043 0.8043 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78007.38574758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83899579
PAW double counting = 82235.62181714 -81839.05061264
entropy T*S EENTRO = 0.04327844
eigenvalues EBANDS = -5262.51413002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14460686 eV
energy without entropy = -846.18788530 energy(sigma->0) = -846.15903301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3062818E-02 (-0.3689643E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6556613 magnetization
Broyden mixing:
rms(total) = 0.47354E-01 rms(broyden)= 0.47325E-01
rms(prec ) = 0.61194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
2.6186 2.2706 1.1458 1.1458 1.0234 0.8466 0.8466 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78019.14699615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.92787921
PAW double counting = 82108.14427193 -81711.53742837
entropy T*S EENTRO = 0.03511385
eigenvalues EBANDS = -5250.86617652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14154404 eV
energy without entropy = -846.17665789 energy(sigma->0) = -846.15324866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.2267135E-02 (-0.1049736E-02)
number of electron 560.0000291 magnetization
augmentation part 41.6596753 magnetization
Broyden mixing:
rms(total) = 0.50513E-01 rms(broyden)= 0.50501E-01
rms(prec ) = 0.59747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
2.8845 2.5136 1.2157 1.2157 1.0750 1.0750 0.8356 0.8356 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78042.43209526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03643190
PAW double counting = 81952.07441404 -81555.39570558
entropy T*S EENTRO = 0.02976886
eigenvalues EBANDS = -5227.75388286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13927691 eV
energy without entropy = -846.16904576 energy(sigma->0) = -846.14919986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.7677275E-02 (-0.1164127E-02)
number of electron 560.0000291 magnetization
augmentation part 41.6603450 magnetization
Broyden mixing:
rms(total) = 0.45024E-01 rms(broyden)= 0.44967E-01
rms(prec ) = 0.50992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
2.7733 2.5176 1.2230 1.2230 1.0725 1.0725 0.8611 0.8611 0.6219 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78056.72474295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10691882
PAW double counting = 81902.04715434 -81505.34099925
entropy T*S EENTRO = 0.02187572
eigenvalues EBANDS = -5213.55895286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14695418 eV
energy without entropy = -846.16882990 energy(sigma->0) = -846.15424609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2654581E-02 (-0.9120744E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6594878 magnetization
Broyden mixing:
rms(total) = 0.40434E-01 rms(broyden)= 0.40393E-01
rms(prec ) = 0.45525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.7729 2.5175 1.2286 1.2286 1.0722 1.0722 0.8613 0.8613 0.6286 0.2841
0.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78056.59461501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11312782
PAW double counting = 81917.19757990 -81520.49970592
entropy T*S EENTRO = 0.01707096
eigenvalues EBANDS = -5213.68485852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14960876 eV
energy without entropy = -846.16667973 energy(sigma->0) = -846.15529909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5702377E-03 (-0.9616209E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6600409 magnetization
Broyden mixing:
rms(total) = 0.41849E-01 rms(broyden)= 0.41847E-01
rms(prec ) = 0.46909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.7327 2.5499 1.2954 1.2954 1.0729 1.0729 0.8841 0.8841 0.5861 0.2850
0.3088 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78056.63961119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11327123
PAW double counting = 81917.28573582 -81520.58804580
entropy T*S EENTRO = 0.01711716
eigenvalues EBANDS = -5213.64043823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15017900 eV
energy without entropy = -846.16729616 energy(sigma->0) = -846.15588472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7776448E-03 (-0.9404374E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6596655 magnetization
Broyden mixing:
rms(total) = 0.41954E-01 rms(broyden)= 0.41954E-01
rms(prec ) = 0.47071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
2.8709 2.5230 0.9987 0.9987 1.2618 1.2618 1.0805 1.0805 0.8794 0.8794
0.2842 0.6046 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78057.07163273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11601147
PAW double counting = 81917.81071431 -81521.11387278
entropy T*S EENTRO = 0.01678590
eigenvalues EBANDS = -5213.21075483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15095665 eV
energy without entropy = -846.16774255 energy(sigma->0) = -846.15655195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.2376304E-02 (-0.4620187E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6620825 magnetization
Broyden mixing:
rms(total) = 0.45702E-01 rms(broyden)= 0.45699E-01
rms(prec ) = 0.49944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.9947 1.5620 1.5620 2.4862 1.6677 0.2842 1.0148 1.0148 1.1065 1.1065
1.0340 0.6211 0.6211 0.6087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78057.96462741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10605348
PAW double counting = 81920.88386410 -81524.17778759
entropy T*S EENTRO = 0.01774565
eigenvalues EBANDS = -5212.31562058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14858034 eV
energy without entropy = -846.16632599 energy(sigma->0) = -846.15449556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.3329641E-02 (-0.7050817E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6646190 magnetization
Broyden mixing:
rms(total) = 0.55468E-01 rms(broyden)= 0.55464E-01
rms(prec ) = 0.58314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.9587 1.7039 1.7039 2.5348 0.2842 1.6750 1.1959 1.1959 1.0014 1.0014
1.0329 0.8203 0.8203 0.5521 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78064.97601523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11890302
PAW double counting = 81988.96956593 -81592.25565965
entropy T*S EENTRO = 0.01614863
eigenvalues EBANDS = -5205.32664469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15190998 eV
energy without entropy = -846.16805861 energy(sigma->0) = -846.15729286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.3088171E-02 (-0.3002154E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6620237 magnetization
Broyden mixing:
rms(total) = 0.60886E-01 rms(broyden)= 0.60882E-01
rms(prec ) = 0.63236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.9296 1.5479 1.5479 2.5331 2.1887 2.1887 0.2842 1.1223 1.1223 1.0209
1.0209 0.9356 0.9356 0.6415 0.5914 0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.66096274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12946680
PAW double counting = 82000.76511303 -81604.05382007
entropy T*S EENTRO = 0.01374502
eigenvalues EBANDS = -5203.65033221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15499815 eV
energy without entropy = -846.16874318 energy(sigma->0) = -846.15957983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.4648280E-02 (-0.3417920E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6591928 magnetization
Broyden mixing:
rms(total) = 0.53676E-01 rms(broyden)= 0.53673E-01
rms(prec ) = 0.56301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.6865 2.6865 2.8724 2.5080 1.5336 1.5336 0.2842 1.1584 1.1584 1.0502
1.0502 0.8931 0.8931 0.6985 0.6985 0.5578 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.94104622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13509838
PAW double counting = 81982.03975639 -81585.32851063
entropy T*S EENTRO = 0.01188185
eigenvalues EBANDS = -5203.37861821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15964643 eV
energy without entropy = -846.17152829 energy(sigma->0) = -846.16360705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.3947413E-02 (-0.4274557E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6598574 magnetization
Broyden mixing:
rms(total) = 0.46006E-01 rms(broyden)= 0.46005E-01
rms(prec ) = 0.49852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.9812 2.5726 2.5726 2.5142 1.5540 1.5540 0.2842 1.0836 1.0836 1.0772
1.0772 0.9474 0.9474 0.7201 0.7201 0.5809 0.5809 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.46899574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14229398
PAW double counting = 81974.21951898 -81577.51092084
entropy T*S EENTRO = 0.01162615
eigenvalues EBANDS = -5203.85890838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16359385 eV
energy without entropy = -846.17521999 energy(sigma->0) = -846.16746923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3418245E-03 (-0.1953215E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6602843 magnetization
Broyden mixing:
rms(total) = 0.48554E-01 rms(broyden)= 0.48553E-01
rms(prec ) = 0.52335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
2.9854 2.5908 2.5908 2.5099 1.5528 1.5528 0.2842 1.0689 1.0689 1.0871
1.0871 0.9505 0.9505 0.7229 0.7229 0.5797 0.5797 0.5777 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.52093080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13927305
PAW double counting = 81973.12597914 -81576.41600709
entropy T*S EENTRO = 0.01163464
eigenvalues EBANDS = -5203.80499296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16325202 eV
energy without entropy = -846.17488666 energy(sigma->0) = -846.16713023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1378857E-03 (-0.8530577E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6602599 magnetization
Broyden mixing:
rms(total) = 0.48022E-01 rms(broyden)= 0.48021E-01
rms(prec ) = 0.51858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.9272 2.6465 2.6465 2.5186 1.5565 1.5565 0.6688 0.2842 1.0858 1.0858
1.0862 1.0862 0.9299 0.9299 0.7112 0.7112 0.5835 0.5835 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.48362841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13976858
PAW double counting = 81972.24903700 -81575.53920078
entropy T*S EENTRO = 0.01163160
eigenvalues EBANDS = -5203.84278991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16338991 eV
energy without entropy = -846.17502151 energy(sigma->0) = -846.16726711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3547340E-03 (-0.2821907E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6602143 magnetization
Broyden mixing:
rms(total) = 0.47595E-01 rms(broyden)= 0.47595E-01
rms(prec ) = 0.51526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
3.3817 2.6506 2.6272 2.6272 1.4645 1.5979 1.5979 1.2919 1.2919 0.2842
0.9988 0.9988 1.0745 1.0745 0.9380 0.9380 0.7725 0.7725 0.5573 0.5573
0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.43521901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13907988
PAW double counting = 81969.54967493 -81572.84068329
entropy T*S EENTRO = 0.01162670
eigenvalues EBANDS = -5203.89001586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16374464 eV
energy without entropy = -846.17537134 energy(sigma->0) = -846.16762021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5230972E-02 (-0.1708951E-02)
number of electron 560.0000290 magnetization
augmentation part 41.6640106 magnetization
Broyden mixing:
rms(total) = 0.86476E-01 rms(broyden)= 0.86470E-01
rms(prec ) = 0.89846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
4.2187 1.9596 2.7690 2.4805 2.4805 1.6251 1.6251 1.5063 1.5063 0.2842
1.0966 1.0966 0.9741 0.9741 0.9034 0.9034 0.7856 0.7856 0.5593 0.5593
0.5084 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.04813683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12314463
PAW double counting = 81977.65382968 -81580.94053806
entropy T*S EENTRO = 0.01169937
eigenvalues EBANDS = -5199.27076642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16897561 eV
energy without entropy = -846.18067499 energy(sigma->0) = -846.17287540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1102586E-01 (-0.3213523E-02)
number of electron 560.0000290 magnetization
augmentation part 41.6676086 magnetization
Broyden mixing:
rms(total) = 0.14170E+00 rms(broyden)= 0.14169E+00
rms(prec ) = 0.14591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
4.2728 1.9308 2.8026 2.4267 2.4267 1.6115 1.6115 1.5392 1.5392 0.2842
1.0928 1.0928 0.9722 0.9722 0.9034 0.9034 0.7878 0.7878 0.5599 0.5599
0.5211 0.5211 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.96501602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08610236
PAW double counting = 81973.40229599 -81576.68042754
entropy T*S EENTRO = 0.01255692
eigenvalues EBANDS = -5196.33730519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18000147 eV
energy without entropy = -846.19255839 energy(sigma->0) = -846.18418711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5225002E-03 (-0.7348984E-03)
number of electron 560.0000290 magnetization
augmentation part 41.6664131 magnetization
Broyden mixing:
rms(total) = 0.14583E+00 rms(broyden)= 0.14583E+00
rms(prec ) = 0.15004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
4.2858 1.9185 2.8228 2.4027 2.4027 1.6049 1.6049 1.5543 1.5543 0.2842
1.0948 1.0948 0.9653 0.9653 0.9055 0.9055 0.7913 0.7913 0.5613 0.5613
0.5237 0.5237 0.1578 0.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.02331999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08928433
PAW double counting = 81979.40338347 -81582.68292939
entropy T*S EENTRO = 0.01250198
eigenvalues EBANDS = -5196.28123638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18052397 eV
energy without entropy = -846.19302596 energy(sigma->0) = -846.18469130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.3673211E-03 (-0.1028019E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6664124 magnetization
Broyden mixing:
rms(total) = 0.14665E+00 rms(broyden)= 0.14665E+00
rms(prec ) = 0.15091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
4.2272 2.1465 2.8777 2.3819 2.3819 1.6540 1.6540 1.4762 1.4762 0.2842
0.5688 0.5688 1.0712 1.0712 0.9663 0.9663 0.9225 0.9225 0.7982 0.7982
0.5352 0.5352 0.5520 0.5520 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.08363460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08877668
PAW double counting = 81982.46401300 -81585.74348369
entropy T*S EENTRO = 0.01252022
eigenvalues EBANDS = -5196.22087492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18089129 eV
energy without entropy = -846.19341151 energy(sigma->0) = -846.18506470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4164
total energy-change (2. order) :-0.1645688E-02 (-0.4904165E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6665882 magnetization
Broyden mixing:
rms(total) = 0.15130E+00 rms(broyden)= 0.15130E+00
rms(prec ) = 0.15570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
4.2829 2.0014 2.8687 2.3663 2.3663 1.6267 1.6267 1.5100 1.5100 0.2842
1.0747 1.0747 0.9673 0.9673 0.9208 0.9208 0.7955 0.7955 0.5551 0.5551
0.5373 0.5373 0.4333 0.4767 0.4767 0.2605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.28572572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08721051
PAW double counting = 81981.46926291 -81584.74806690
entropy T*S EENTRO = 0.01299707
eigenvalues EBANDS = -5196.02000686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18253698 eV
energy without entropy = -846.19553406 energy(sigma->0) = -846.18686934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4542
total energy-change (2. order) : 0.5583276E-03 (-0.6315347E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6662147 magnetization
Broyden mixing:
rms(total) = 0.14878E+00 rms(broyden)= 0.14878E+00
rms(prec ) = 0.15316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
4.3778 2.7575 2.7684 2.3765 2.3765 1.6748 1.6748 1.5000 1.5000 1.1574
1.1574 0.2842 1.0697 1.0697 0.9767 0.9767 0.9307 0.9307 0.7851 0.7851
0.5564 0.5564 0.5618 0.5618 0.5474 0.5474 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.84815715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08935381
PAW double counting = 81991.74166149 -81595.02081462
entropy T*S EENTRO = 0.01231582
eigenvalues EBANDS = -5196.45813001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18197865 eV
energy without entropy = -846.19429447 energy(sigma->0) = -846.18608393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.7722133E-03 (-0.8426419E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6668049 magnetization
Broyden mixing:
rms(total) = 0.15251E+00 rms(broyden)= 0.15251E+00
rms(prec ) = 0.15693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
4.3486 2.5187 2.7771 2.4025 2.4025 1.7444 1.7444 1.4851 1.4851 1.0518
1.0518 0.6942 0.2842 1.0632 1.0632 0.9698 0.9698 0.9385 0.9385 0.7849
0.7849 0.5507 0.5507 0.5791 0.5791 0.5482 0.5482 0.3254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.72702292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08783359
PAW double counting = 81982.27846928 -81585.55698988
entropy T*S EENTRO = 0.01339432
eigenvalues EBANDS = -5195.58022727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18275087 eV
energy without entropy = -846.19614519 energy(sigma->0) = -846.18721564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8822042E-04 (-0.2915396E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6665265 magnetization
Broyden mixing:
rms(total) = 0.15357E+00 rms(broyden)= 0.15357E+00
rms(prec ) = 0.15800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
4.4728 3.0993 2.7610 2.3630 2.3630 1.5030 1.5030 1.5631 1.5631 1.4342
1.4342 0.2842 0.8827 0.8827 1.0619 1.0619 0.9820 0.9820 0.9223 0.9223
0.7949 0.7949 0.6143 0.6143 0.5461 0.5461 0.5303 0.5303 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.37485933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08687604
PAW double counting = 81983.27346238 -81586.55170716
entropy T*S EENTRO = 0.01295471
eigenvalues EBANDS = -5195.93135774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18283909 eV
energy without entropy = -846.19579379 energy(sigma->0) = -846.18715732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) : 0.2843008E-03 (-0.4279224E-05)
number of electron 560.0000290 magnetization
augmentation part 41.6665626 magnetization
Broyden mixing:
rms(total) = 0.15324E+00 rms(broyden)= 0.15324E+00
rms(prec ) = 0.15767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
4.4362 2.2469 2.7878 2.3275 2.3275 1.7619 1.7619 1.5030 1.4616 1.4616
1.1573 1.1573 0.2842 0.7134 0.7134 1.0713 1.0713 0.9582 0.9582 0.9325
0.9325 0.7990 0.7990 0.6209 0.6209 0.5435 0.5435 0.5256 0.5256 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.60205528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08777448
PAW double counting = 81982.51221413 -81585.79065048
entropy T*S EENTRO = 0.01319221
eigenvalues EBANDS = -5195.70482185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18255479 eV
energy without entropy = -846.19574699 energy(sigma->0) = -846.18695219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.1416604E-02 (-0.5436157E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6665478 magnetization
Broyden mixing:
rms(total) = 0.15500E+00 rms(broyden)= 0.15500E+00
rms(prec ) = 0.15949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
4.5369 2.5867 2.5867 2.8040 2.2845 2.2845 2.3324 2.3324 1.6185 1.6185
1.2888 1.2888 0.2842 0.8103 0.8103 1.0141 1.0141 1.0339 1.0339 0.9181
0.9181 0.7933 0.7933 0.5426 0.5426 0.6141 0.6141 0.5497 0.5497 0.3906
0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.46956450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08269752
PAW double counting = 81991.29425592 -81594.57098592
entropy T*S EENTRO = 0.01226185
eigenvalues EBANDS = -5196.83442827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18397139 eV
energy without entropy = -846.19623324 energy(sigma->0) = -846.18805867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) :-0.2249686E-01 (-0.1601833E-02)
number of electron 560.0000290 magnetization
augmentation part 41.6725661 magnetization
Broyden mixing:
rms(total) = 0.19847E+00 rms(broyden)= 0.19847E+00
rms(prec ) = 0.20445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
4.4373 2.5414 2.5414 2.2585 2.2585 2.7284 2.2901 2.2901 1.6963 1.6963
1.2902 1.2902 0.2842 0.3697 0.8373 0.8373 1.0847 1.0847 0.9443 0.9443
0.9231 0.9231 0.8307 0.8307 0.6112 0.6112 0.5546 0.5546 0.5413 0.5413
0.4592 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.16420728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04387076
PAW double counting = 82019.86225936 -81623.12656243
entropy T*S EENTRO = 0.01168908
eigenvalues EBANDS = -5200.13530974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20646825 eV
energy without entropy = -846.21815732 energy(sigma->0) = -846.21036461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9233709E-03 (-0.4613919E-03)
number of electron 560.0000290 magnetization
augmentation part 41.6708774 magnetization
Broyden mixing:
rms(total) = 0.20135E+00 rms(broyden)= 0.20135E+00
rms(prec ) = 0.20747E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
4.4649 2.5366 2.5366 2.7531 2.2132 2.2132 2.3332 2.3332 1.6360 1.6360
1.2840 1.2840 0.2842 1.0884 1.0884 0.8384 0.8384 0.9926 0.9926 0.9184
0.9184 0.8143 0.8143 0.3080 0.3080 0.6237 0.6237 0.5494 0.5494 0.5354
0.5354 0.4728 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78069.71860397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04357893
PAW double counting = 82020.94390699 -81624.20800084
entropy T*S EENTRO = 0.01166229
eigenvalues EBANDS = -5200.57988030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20554487 eV
energy without entropy = -846.21720717 energy(sigma->0) = -846.20943231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.1184543E-02 (-0.2792386E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6707224 magnetization
Broyden mixing:
rms(total) = 0.19935E+00 rms(broyden)= 0.19935E+00
rms(prec ) = 0.20541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
4.5176 2.5262 2.5262 2.8653 2.1497 2.1497 2.3973 2.3973 1.2611 1.2611
1.5002 1.5002 0.7917 0.7917 0.2842 0.8921 0.8921 1.0658 1.0658 1.0107
1.0107 0.9287 0.9287 0.7652 0.7652 0.5705 0.5705 0.6047 0.6047 0.5504
0.5504 0.4218 0.4218 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.37522857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04843921
PAW double counting = 82013.67878056 -81616.94609414
entropy T*S EENTRO = 0.01171156
eigenvalues EBANDS = -5199.92376095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20436033 eV
energy without entropy = -846.21607189 energy(sigma->0) = -846.20826419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3957
total energy-change (2. order) : 0.3524813E-02 (-0.1741442E-03)
number of electron 560.0000290 magnetization
augmentation part 41.6695059 magnetization
Broyden mixing:
rms(total) = 0.19410E+00 rms(broyden)= 0.19410E+00
rms(prec ) = 0.19991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
4.5056 2.5463 2.5463 2.8583 2.1564 2.1564 2.4020 2.4020 1.2615 1.2615
1.5079 1.5079 0.8268 0.8268 0.2842 0.8923 0.8923 1.0654 1.0654 1.0096
1.0096 0.9280 0.9280 0.7712 0.7712 0.6084 0.6084 0.5653 0.5653 0.5476
0.5476 0.1199 0.4003 0.4003 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.34053885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05602401
PAW double counting = 82000.62398952 -81603.89593535
entropy T*S EENTRO = 0.01185331
eigenvalues EBANDS = -5198.95802017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20083552 eV
energy without entropy = -846.21268883 energy(sigma->0) = -846.20478662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.6207578E-03 (-0.4635878E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6692285 magnetization
Broyden mixing:
rms(total) = 0.19385E+00 rms(broyden)= 0.19385E+00
rms(prec ) = 0.19968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
4.5397 2.6015 2.6015 2.8619 2.1646 2.1646 2.3937 2.3937 1.2583 1.2583
1.5130 1.5130 0.9429 0.9429 0.2842 0.8960 0.8960 1.0597 1.0597 1.0183
1.0183 0.9267 0.9267 0.7737 0.7737 0.6117 0.6117 0.5611 0.5611 0.5479
0.5479 0.3018 0.3018 0.4150 0.4150 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.08247590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05662859
PAW double counting = 82003.09877008 -81606.37128366
entropy T*S EENTRO = 0.01178571
eigenvalues EBANDS = -5199.21667309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20145628 eV
energy without entropy = -846.21324199 energy(sigma->0) = -846.20538485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.5962271E-03 (-0.6003340E-05)
number of electron 560.0000290 magnetization
augmentation part 41.6690090 magnetization
Broyden mixing:
rms(total) = 0.19449E+00 rms(broyden)= 0.19449E+00
rms(prec ) = 0.20036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
4.5006 2.7727 2.7727 2.8468 2.2477 2.2477 2.3911 2.3911 1.5375 1.5375
1.2492 1.2492 1.1672 1.1672 0.2842 1.0412 1.0412 1.0472 1.0472 0.8564
0.8564 0.9155 0.9155 0.7772 0.7772 0.5716 0.5716 0.6098 0.6098 0.5631
0.5631 0.5417 0.5417 0.4484 0.4339 0.4339 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.15935864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05861456
PAW double counting = 82003.96200973 -81607.23690026
entropy T*S EENTRO = 0.01178297
eigenvalues EBANDS = -5199.13999287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20205250 eV
energy without entropy = -846.21383547 energy(sigma->0) = -846.20598016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3993
total energy-change (2. order) :-0.3122025E-02 (-0.3432371E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6692231 magnetization
Broyden mixing:
rms(total) = 0.19955E+00 rms(broyden)= 0.19955E+00
rms(prec ) = 0.20561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
4.5505 2.8408 2.8408 2.8375 2.2631 2.2631 2.3724 2.3724 1.2667 1.2667
1.5411 1.5411 1.2374 1.2374 0.2842 1.0490 1.0490 1.0425 1.0425 0.8371
0.8371 0.6585 0.6585 0.9116 0.9116 0.7795 0.7795 0.6122 0.6122 0.5580
0.5580 0.5434 0.5434 0.4062 0.4062 0.4191 0.3339 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.67212889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05795065
PAW double counting = 82012.90125233 -81616.17876610
entropy T*S EENTRO = 0.01170710
eigenvalues EBANDS = -5199.62698163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20517453 eV
energy without entropy = -846.21688163 energy(sigma->0) = -846.20907690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1048635E-02 (-0.2179764E-04)
number of electron 560.0000290 magnetization
augmentation part 41.6690776 magnetization
Broyden mixing:
rms(total) = 0.20227E+00 rms(broyden)= 0.20227E+00
rms(prec ) = 0.20842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
4.6068 2.8921 2.8921 2.2673 2.2673 2.8209 2.3645 2.3645 1.3705 1.3705
1.5460 1.5460 1.2379 1.2379 0.2842 0.7394 0.7394 1.0389 1.0389 1.0438
1.0438 0.8371 0.8371 0.9117 0.9117 0.7814 0.7814 0.6068 0.6068 0.5630
0.5630 0.5403 0.5403 0.4068 0.4068 0.4624 0.4059 0.4059 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.67685380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05830516
PAW double counting = 82016.03084499 -81619.30934186
entropy T*S EENTRO = 0.01170068
eigenvalues EBANDS = -5199.62267033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20622316 eV
energy without entropy = -846.21792384 energy(sigma->0) = -846.21012339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.7819722E-04 (-0.4181504E-06)
number of electron 560.0000290 magnetization
augmentation part 41.6690964 magnetization
Broyden mixing:
rms(total) = 0.20223E+00 rms(broyden)= 0.20223E+00
rms(prec ) = 0.20838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
4.5852 2.8445 2.8445 2.8543 2.2720 2.2720 2.3607 2.3607 1.5766 1.5766
1.3026 1.3026 1.2487 1.2487 0.2842 0.7061 0.7061 1.0562 1.0562 1.0392
1.0392 0.8337 0.8337 0.9021 0.9021 0.7862 0.7862 0.1355 0.6113 0.6113
0.5560 0.5560 0.5392 0.5392 0.4266 0.4266 0.4720 0.4112 0.4112 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.68411332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05833484
PAW double counting = 82015.83732391 -81619.11582038
entropy T*S EENTRO = 0.01170158
eigenvalues EBANDS = -5199.61536359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20614497 eV
energy without entropy = -846.21784654 energy(sigma->0) = -846.21004549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.1561428E-03 (-0.2376891E-05)
number of electron 560.0000290 magnetization
augmentation part 41.6693983 magnetization
Broyden mixing:
rms(total) = 0.20243E+00 rms(broyden)= 0.20243E+00
rms(prec ) = 0.20856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
4.5124 2.9425 2.3363 2.3363 2.8448 2.2010 2.2010 2.3121 2.3121 1.7833
1.7833 1.2820 1.2820 1.0109 1.0109 0.2842 0.8012 0.8012 1.0688 1.0688
1.0187 1.0187 0.7622 0.7622 0.9121 0.9121 0.7994 0.7994 0.4745 0.4745
0.6315 0.6315 0.5465 0.5465 0.5360 0.5360 0.4096 0.4096 0.4378 0.4378
0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.70613644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05514624
PAW double counting = 82013.77656251 -81617.05349803
entropy T*S EENTRO = 0.01171998
eigenvalues EBANDS = -5199.59157509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20598882 eV
energy without entropy = -846.21770880 energy(sigma->0) = -846.20989548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1632346E-01 (-0.8673505E-03)
number of electron 560.0000290 magnetization
augmentation part 41.6695627 magnetization
Broyden mixing:
rms(total) = 0.17062E+00 rms(broyden)= 0.17062E+00
rms(prec ) = 0.17564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
4.3277 3.3339 2.3689 2.3689 2.8987 2.1895 2.1895 2.3612 2.3612 1.8537
1.8537 1.2705 1.2705 1.0749 1.0749 1.0643 1.0643 0.2842 1.0675 1.0675
1.0418 1.0418 0.9397 0.7656 0.7656 0.8538 0.7799 0.7799 0.4181 0.4181
0.6101 0.6101 0.5509 0.5509 0.5558 0.5558 0.4810 0.4810 0.4568 0.4175
0.4175 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.92584796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05018120
PAW double counting = 81986.29234519 -81589.55774831
entropy T*S EENTRO = 0.01189368
eigenvalues EBANDS = -5199.36228117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18966537 eV
energy without entropy = -846.20155904 energy(sigma->0) = -846.19362993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.9673020E-02 (-0.8314533E-03)
number of electron 560.0000290 magnetization
augmentation part 41.6662427 magnetization
Broyden mixing:
rms(total) = 0.13969E+00 rms(broyden)= 0.13969E+00
rms(prec ) = 0.14385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
5.4492 4.9032 2.3410 2.3410 2.8065 1.9576 1.9576 2.2074 2.2074 2.1353
2.1353 1.2751 1.2751 1.2956 1.2956 1.0248 1.0248 0.2842 1.0558 1.0558
1.0522 1.0522 0.9444 0.8679 0.8679 0.8437 0.7511 0.7511 0.4160 0.4160
0.5818 0.5818 0.6428 0.6428 0.5336 0.5336 0.5397 0.5397 0.5284 0.4315
0.4315 0.4226 0.3349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.91846977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07558603
PAW double counting = 81985.66145863 -81588.94145297
entropy T*S EENTRO = 0.01175887
eigenvalues EBANDS = -5199.37066515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17999235 eV
energy without entropy = -846.19175122 energy(sigma->0) = -846.18391197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1575142E-01 (-0.2501860E-02)
number of electron 560.0000290 magnetization
augmentation part 41.6626991 magnetization
Broyden mixing:
rms(total) = 0.83461E-01 rms(broyden)= 0.83451E-01
rms(prec ) = 0.85841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
6.6362 5.6048 2.3430 2.3430 2.7887 1.8724 1.8724 2.1169 2.1169 2.1385
1.9986 1.5680 1.5680 1.2916 1.2916 0.9961 0.9961 0.2842 1.2056 1.0054
1.0054 1.0198 1.0198 0.9127 0.9127 0.8264 0.8264 0.6401 0.6401 0.7469
0.4288 0.4288 0.5973 0.5973 0.5815 0.5815 0.5343 0.5343 0.4904 0.4904
0.4698 0.4698 0.3349 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.12866621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10431778
PAW double counting = 81968.51038313 -81571.80084465
entropy T*S EENTRO = 0.01244036
eigenvalues EBANDS = -5197.16366334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16424093 eV
energy without entropy = -846.17668128 energy(sigma->0) = -846.16838771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.5167818E-02 (-0.2009713E-02)
number of electron 560.0000291 magnetization
augmentation part 41.6626111 magnetization
Broyden mixing:
rms(total) = 0.51879E-01 rms(broyden)= 0.51866E-01
rms(prec ) = 0.53453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
8.1227 5.5906 3.3641 2.1003 2.1003 2.5659 2.2270 2.2270 1.7879 1.7879
2.0018 0.8091 1.3191 1.3191 0.8277 0.8277 0.2633 1.2206 1.2206 1.1730
0.8463 0.8463 0.4490 0.4490 0.2032 0.6496 0.6496 0.4239 0.4239 0.8277
0.8277 0.7185 0.7185 0.3789 0.3789 0.5045 0.5045 0.5854 0.5854 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78075.88224679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12565778
PAW double counting = 81946.85312690 -81550.14429787
entropy T*S EENTRO = 0.01711112
eigenvalues EBANDS = -5194.43021624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15907311 eV
energy without entropy = -846.17618423 energy(sigma->0) = -846.16477681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1714083E-02 (-0.4983469E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6599718 magnetization
Broyden mixing:
rms(total) = 0.43216E-01 rms(broyden)= 0.43206E-01
rms(prec ) = 0.45112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
8.7347 5.7857 4.0987 2.1472 2.1472 2.4893 2.4893 2.4530 1.7945 1.7945
1.3234 1.3234 0.5989 0.8241 0.8241 1.4423 1.4423 1.2564 1.2564 0.2360
0.8910 0.8910 0.7864 0.7864 0.6592 0.6592 0.4698 0.4698 0.2089 0.3512
0.3512 0.5183 0.5183 0.7111 0.7111 0.5623 0.5623 0.5827 0.5827 0.4332
0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78077.03893223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14352885
PAW double counting = 81945.35927714 -81548.65608424
entropy T*S EENTRO = 0.02002113
eigenvalues EBANDS = -5193.28696169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15735902 eV
energy without entropy = -846.17738016 energy(sigma->0) = -846.16403273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3903
total energy-change (2. order) : 0.3354519E-02 (-0.2042856E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6603190 magnetization
Broyden mixing:
rms(total) = 0.55701E-01 rms(broyden)= 0.55615E-01
rms(prec ) = 0.61335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
8.7739 5.7625 4.0320 2.1767 2.1767 2.3454 2.3454 2.4175 1.6437 1.6437
0.6207 1.3598 1.3598 1.5526 1.5526 0.8220 0.8220 1.3091 1.3091 0.1923
0.1923 0.8695 0.8695 0.4734 0.4734 0.8078 0.8078 0.6583 0.6583 0.7203
0.7203 0.2125 0.3786 0.3786 0.5214 0.5214 0.5745 0.5745 0.3962 0.3962
0.5878 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.98187556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15163747
PAW double counting = 81937.96504643 -81541.26292306
entropy T*S EENTRO = 0.03282094
eigenvalues EBANDS = -5191.36050274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15400450 eV
energy without entropy = -846.18682544 energy(sigma->0) = -846.16494482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.3517329E-03 (-0.1172676E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6598074 magnetization
Broyden mixing:
rms(total) = 0.54105E-01 rms(broyden)= 0.54103E-01
rms(prec ) = 0.59214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3213
8.5973 5.7848 4.0157 2.4277 2.4277 1.9846 1.9846 2.4147 1.6919 1.6919
1.3754 1.3754 1.5290 1.5290 0.6169 0.8637 0.8637 1.3232 1.3232 0.4010
0.2085 0.8312 0.8312 0.8679 0.8679 0.6688 0.6688 0.4918 0.4918 0.1445
0.5009 0.5009 0.3875 0.3875 0.6630 0.6630 0.2875 0.3397 0.5646 0.5646
0.5891 0.5891 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.85257385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15605144
PAW double counting = 81935.84543700 -81539.14659156
entropy T*S EENTRO = 0.03148871
eigenvalues EBANDS = -5191.48925652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15365277 eV
energy without entropy = -846.18514148 energy(sigma->0) = -846.16414901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.6048627E-03 (-0.1051337E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6593585 magnetization
Broyden mixing:
rms(total) = 0.47735E-01 rms(broyden)= 0.47729E-01
rms(prec ) = 0.51821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
8.4927 5.7342 3.9198 2.0796 2.0796 2.5462 2.5462 2.4162 1.4999 1.4999
1.5031 1.5031 0.7584 1.5230 1.5230 1.3963 1.3963 0.8581 0.8581 0.4963
0.3350 0.8603 0.8603 0.6557 0.6557 0.8355 0.8355 0.4112 0.4112 0.6696
0.6696 0.7314 0.7314 0.2117 0.4222 0.4222 0.5604 0.5604 0.4790 0.4790
0.3835 0.3835 0.5768 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.60663481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15853481
PAW double counting = 81942.72114439 -81546.02391162
entropy T*S EENTRO = 0.02801033
eigenvalues EBANDS = -5191.73319274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15425763 eV
energy without entropy = -846.18226796 energy(sigma->0) = -846.16359441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.1891462E-02 (-0.7366990E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6590612 magnetization
Broyden mixing:
rms(total) = 0.36395E-01 rms(broyden)= 0.36349E-01
rms(prec ) = 0.38481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
3.0546 3.0546 2.5050 2.5050 2.9674 2.9674 2.3919 2.3919 1.3634 1.3634
1.5442 1.5442 1.6104 1.4302 1.4302 0.7001 0.7001 0.1839 0.9264 0.9264
0.9408 0.9408 0.7534 0.7534 0.5285 0.5285 0.7424 0.7424 0.5801 0.5801
0.1897 0.4075 0.4075 0.5303 0.5303 0.3231 0.3231 0.5515 0.5275 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78077.43982921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16139563
PAW double counting = 81953.50577531 -81556.81068881
entropy T*S EENTRO = 0.02055116
eigenvalues EBANDS = -5192.89514517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15614910 eV
energy without entropy = -846.17670025 energy(sigma->0) = -846.16299948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1941498E-02 (-0.1866892E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6577003 magnetization
Broyden mixing:
rms(total) = 0.36300E-01 rms(broyden)= 0.36281E-01
rms(prec ) = 0.37852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1605
3.0241 3.0241 3.2383 3.2383 2.4090 2.4090 2.3186 2.3186 1.3482 1.3482
1.5574 1.5574 1.5915 1.4312 1.4312 0.3566 0.6619 0.6619 0.7046 0.7046
0.8513 0.8513 0.8920 0.8920 0.7398 0.7398 0.7438 0.7438 0.5732 0.5732
0.3925 0.3925 0.1897 0.4723 0.4723 0.4910 0.4910 0.2945 0.3542 0.5472
0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78076.12551118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16983504
PAW double counting = 81959.54379089 -81562.85458662
entropy T*S EENTRO = 0.01687222
eigenvalues EBANDS = -5194.21028295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15809059 eV
energy without entropy = -846.17496282 energy(sigma->0) = -846.16371467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) :-0.1317987E-02 (-0.8743092E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6579191 magnetization
Broyden mixing:
rms(total) = 0.34312E-01 rms(broyden)= 0.34304E-01
rms(prec ) = 0.35829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
3.6203 3.6203 3.0774 3.0774 2.2527 2.2527 2.1667 2.1667 1.3533 1.3533
1.5951 1.5951 1.5657 1.4883 1.4883 0.3476 0.9699 0.9699 0.5330 0.5330
0.9872 0.9872 0.7951 0.7951 0.8281 0.8281 0.4449 0.4449 0.5802 0.5802
0.7333 0.7333 0.1874 0.4259 0.4259 0.5347 0.5347 0.3360 0.3360 0.5637
0.5637 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.83177654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16742588
PAW double counting = 81962.46823128 -81565.77649938
entropy T*S EENTRO = 0.01437453
eigenvalues EBANDS = -5195.50295635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15940858 eV
energy without entropy = -846.17378311 energy(sigma->0) = -846.16420009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.1186221E-02 (-0.8384196E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6575053 magnetization
Broyden mixing:
rms(total) = 0.32632E-01 rms(broyden)= 0.32629E-01
rms(prec ) = 0.34350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
3.9682 3.9682 3.4042 3.4042 2.3310 2.3310 1.5277 1.5277 2.1155 2.1155
1.4094 1.4094 1.4971 1.4971 1.5156 1.0414 1.0414 0.7248 0.7248 0.2091
0.9945 0.9945 0.7926 0.7926 0.8600 0.8600 0.5287 0.5287 0.7523 0.7523
0.5269 0.5269 0.6024 0.6024 0.1945 0.3789 0.3789 0.3073 0.3073 0.4975
0.4975 0.5577 0.5121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.36228113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16598639
PAW double counting = 81963.75450771 -81567.06017913
entropy T*S EENTRO = 0.01277363
eigenvalues EBANDS = -5196.97319428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16059480 eV
energy without entropy = -846.17336843 energy(sigma->0) = -846.16485268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.1198300E-02 (-0.1030657E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6588403 magnetization
Broyden mixing:
rms(total) = 0.30475E-01 rms(broyden)= 0.30474E-01
rms(prec ) = 0.32689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
4.1396 4.1396 3.0060 3.0060 2.2252 2.2252 1.8590 1.8590 2.0825 2.0825
0.7457 1.5604 1.0914 1.0914 1.4388 1.4388 1.1711 1.1711 0.6158 0.6158
0.9946 0.9946 0.7810 0.7810 0.8633 0.8633 0.5239 0.5239 0.3342 0.3342
0.1742 0.5356 0.5356 0.7408 0.7408 0.6221 0.6221 0.4205 0.4205 0.3124
0.3594 0.5573 0.5411 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.80717807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15859807
PAW double counting = 81960.89632105 -81564.19619040
entropy T*S EENTRO = 0.01205291
eigenvalues EBANDS = -5198.52718866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16179310 eV
energy without entropy = -846.17384601 energy(sigma->0) = -846.16581074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1287361E-02 (-0.9362751E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6580714 magnetization
Broyden mixing:
rms(total) = 0.30782E-01 rms(broyden)= 0.30782E-01
rms(prec ) = 0.33524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
3.7628 3.7628 2.5041 2.3848 2.1379 2.1379 1.6114 1.6114 1.7353 1.7353
1.2056 1.2056 1.5095 1.5095 1.4965 1.4965 0.9179 0.9179 0.7832 0.7832
0.9085 0.9085 0.7212 0.7212 0.0763 0.5773 0.5773 0.3036 0.3036 0.4638
0.4638 0.6165 0.6165 0.4329 0.4329 0.2574 0.5740 0.4672 0.3934 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78070.61437360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16037934
PAW double counting = 81961.29994617 -81564.60176891
entropy T*S EENTRO = 0.01178309
eigenvalues EBANDS = -5199.72083856
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16308046 eV
energy without entropy = -846.17486355 energy(sigma->0) = -846.16700816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3885
total energy-change (2. order) :-0.1743037E-02 (-0.1541614E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6594994 magnetization
Broyden mixing:
rms(total) = 0.29594E-01 rms(broyden)= 0.29593E-01
rms(prec ) = 0.33378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
3.7286 3.7286 2.7236 2.3552 2.0864 2.0864 1.4943 1.4943 1.8472 1.8472
1.3166 1.3166 1.5366 1.5366 1.4999 1.4999 0.8998 0.8998 0.7788 0.7788
0.9077 0.9077 0.2066 0.2066 0.7208 0.7208 0.5834 0.5834 0.6262 0.6262
0.4202 0.4202 0.2238 0.4417 0.4417 0.3722 0.3722 0.5775 0.4614 0.3937
0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78069.10864462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15264747
PAW double counting = 81967.99432135 -81571.29280519
entropy T*S EENTRO = 0.01164679
eigenvalues EBANDS = -5201.22378132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16482350 eV
energy without entropy = -846.17647030 energy(sigma->0) = -846.16870577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1355735E-02 (-0.1356181E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6587351 magnetization
Broyden mixing:
rms(total) = 0.31787E-01 rms(broyden)= 0.31786E-01
rms(prec ) = 0.36094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
4.7450 4.7450 2.0645 2.0645 2.3649 2.1424 2.1424 1.4096 1.4096 1.0328
1.0328 1.6288 1.6288 1.5255 1.5255 1.4410 1.4410 0.0906 0.8945 0.8945
0.7295 0.7295 0.9647 0.9647 0.3855 0.3855 0.7424 0.7424 0.5766 0.5766
0.5076 0.5076 0.6223 0.6223 0.2030 0.2616 0.3961 0.3961 0.5746 0.4676
0.4676 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78068.31453546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15429594
PAW double counting = 81972.54213556 -81575.84235131
entropy T*S EENTRO = 0.01162015
eigenvalues EBANDS = -5202.01913611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16617924 eV
energy without entropy = -846.17779938 energy(sigma->0) = -846.17005262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 4875
total energy-change (2. order) :-0.2421754E-02 (-0.6466984E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6585716 magnetization
Broyden mixing:
rms(total) = 0.36011E-01 rms(broyden)= 0.36010E-01
rms(prec ) = 0.40928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
4.9988 4.9988 1.9020 1.9020 2.0495 2.0495 2.3840 2.1566 2.1566 1.6370
1.6370 1.5336 1.5336 1.0961 1.0961 1.3046 1.3046 1.0108 1.0108 0.8460
0.8460 0.7331 0.7331 0.0032 0.7722 0.7722 0.4070 0.4070 0.5101 0.5101
0.5562 0.5562 0.1429 0.6173 0.5637 0.5637 0.2487 0.2487 0.3795 0.3795
0.3104 0.4730 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.88847195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15501848
PAW double counting = 81977.38535589 -81580.68819387
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -5203.44570467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16860099 eV
energy without entropy = -846.18020411 energy(sigma->0) = -846.17246870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9962212E-04 (-0.3582914E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6587851 magnetization
Broyden mixing:
rms(total) = 0.37007E-01 rms(broyden)= 0.37007E-01
rms(prec ) = 0.41979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
4.9313 4.9313 2.4648 2.4648 1.9026 1.9026 2.3782 2.0652 2.0652 1.6241
1.6241 1.5959 1.5959 1.0797 1.0797 1.2409 1.2409 1.0133 1.0133 0.8286
0.8286 0.7129 0.7129 0.0258 0.5352 0.5352 0.7643 0.7643 0.0626 0.5484
0.5484 0.4361 0.4361 0.6176 0.5615 0.5615 0.1920 0.3743 0.3743 0.2599
0.2599 0.4833 0.4833 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.83821431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15502948
PAW double counting = 81977.50095667 -81580.80382402
entropy T*S EENTRO = 0.01160284
eigenvalues EBANDS = -5203.49604328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16870061 eV
energy without entropy = -846.18030346 energy(sigma->0) = -846.17256823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.2176842E-04 (-0.3372168E-06)
number of electron 560.0000291 magnetization
augmentation part 41.6587761 magnetization
Broyden mixing:
rms(total) = 0.36971E-01 rms(broyden)= 0.36971E-01
rms(prec ) = 0.41950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
6.0588 2.3966 2.3966 2.3970 2.3970 1.7913 1.7913 1.5377 1.5377 1.6622
1.6622 1.2243 1.2243 1.2501 1.2501 1.1413 0.3066 0.7702 0.7702 0.9078
0.9078 0.7202 0.7202 0.7338 0.6574 0.6574 0.6394 0.4960 0.4960 0.0216
0.2058 0.2058 0.3278 0.3278 0.1801 0.4538 0.3805 0.3805 0.3209 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.80243200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15501901
PAW double counting = 81976.69393705 -81579.99670556
entropy T*S EENTRO = 0.01160276
eigenvalues EBANDS = -5203.53193566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16872238 eV
energy without entropy = -846.18032515 energy(sigma->0) = -846.17258997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.9892310E-04 (-0.2894783E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6591527 magnetization
Broyden mixing:
rms(total) = 0.37717E-01 rms(broyden)= 0.37717E-01
rms(prec ) = 0.42567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
6.0739 2.1718 2.1718 2.4179 2.4179 2.4239 2.3809 1.4146 1.4146 1.6739
1.2520 1.2520 1.2880 1.2880 1.3205 1.1794 1.1794 0.7814 0.7814 0.2233
0.2233 0.8026 0.8026 0.7035 0.7035 0.6560 0.6560 0.6552 0.5222 0.5222
0.0623 0.2255 0.2255 0.4471 0.4471 0.2498 0.2498 0.4794 0.3802 0.3162
0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.98670474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15359171
PAW double counting = 81980.79219207 -81584.09237719
entropy T*S EENTRO = 0.01160375
eigenvalues EBANDS = -5203.34872107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16862346 eV
energy without entropy = -846.18022720 energy(sigma->0) = -846.17249137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4022324E-03 (-0.8092204E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6589560 magnetization
Broyden mixing:
rms(total) = 0.38869E-01 rms(broyden)= 0.38869E-01
rms(prec ) = 0.43767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0851
5.2929 2.6205 2.6205 2.0035 2.0035 2.5137 2.5137 1.7072 1.3671 1.3671
1.3739 1.3739 1.0910 1.0910 1.3273 1.1761 1.1761 0.9287 0.9287 0.2223
0.2223 0.8107 0.8107 0.4754 0.4754 0.7610 0.7610 0.5813 0.5813 0.6630
0.6630 0.6864 0.0544 0.4715 0.4715 0.5369 0.4815 0.2236 0.2236 0.3137
0.3137 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.77367060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15413177
PAW double counting = 81982.46367787 -81585.76474222
entropy T*S EENTRO = 0.01160249
eigenvalues EBANDS = -5203.56181702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16902569 eV
energy without entropy = -846.18062818 energy(sigma->0) = -846.17289319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1273796E-02 (-0.2543489E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6590069 magnetization
Broyden mixing:
rms(total) = 0.38282E-01 rms(broyden)= 0.38282E-01
rms(prec ) = 0.42848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
4.7628 2.5890 2.5890 2.6667 2.6667 2.3721 2.3721 1.9424 1.1425 1.1425
1.4337 1.4337 1.4746 1.4746 1.3756 1.3756 1.0210 1.0210 0.2076 0.2076
0.7131 0.7131 0.7595 0.7595 0.8602 0.8602 0.0584 0.6731 0.6731 0.6877
0.6877 0.4324 0.4324 0.4837 0.4837 0.1961 0.1961 0.5064 0.5064 0.4218
0.4218 0.3186 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78067.63887713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15620295
PAW double counting = 81984.19696343 -81587.49953483
entropy T*S EENTRO = 0.01160762
eigenvalues EBANDS = -5202.69590594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16775189 eV
energy without entropy = -846.17935952 energy(sigma->0) = -846.17162110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) : 0.2703654E-02 (-0.7238480E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6589264 magnetization
Broyden mixing:
rms(total) = 0.35142E-01 rms(broyden)= 0.35141E-01
rms(prec ) = 0.38930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
4.4251 2.3119 2.3119 2.8699 2.6248 2.3672 2.3672 1.9020 1.1495 1.1495
1.4485 1.4485 1.4732 1.4732 1.3853 1.3853 0.3729 1.0716 1.0716 0.6876
0.6876 0.7768 0.7768 0.8607 0.8607 0.5559 0.5559 0.0122 0.1544 0.1544
0.6733 0.6733 0.6912 0.6912 0.4782 0.4782 0.1525 0.4742 0.4742 0.2489
0.3080 0.3080 0.4544 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78069.66161165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15911736
PAW double counting = 81985.17987885 -81588.48469368
entropy T*S EENTRO = 0.01164491
eigenvalues EBANDS = -5200.67117603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16504824 eV
energy without entropy = -846.17669315 energy(sigma->0) = -846.16892988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5152867E-04 (-0.3610391E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6586628 magnetization
Broyden mixing:
rms(total) = 0.33619E-01 rms(broyden)= 0.33619E-01
rms(prec ) = 0.37356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.3645 2.3645 2.8389 2.4597 2.4597 2.5286 2.5286 1.8157 1.8157 1.5188
1.5188 0.5823 1.4564 0.8675 0.8675 0.7689 0.7689 0.8445 0.8445 0.8122
0.8122 0.6641 0.6641 0.6759 0.6759 0.2412 0.2412 0.0013 0.0199 0.7005
0.1013 0.5596 0.5596 0.4791 0.4791 0.3098 0.3098 0.3417 0.3417 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78069.66265877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15911132
PAW double counting = 81985.17456049 -81588.47937412
entropy T*S EENTRO = 0.01164495
eigenvalues EBANDS = -5200.67017564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16509977 eV
energy without entropy = -846.17674471 energy(sigma->0) = -846.16898142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.2592447E-02 (-0.7207766E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6589995 magnetization
Broyden mixing:
rms(total) = 0.34897E-01 rms(broyden)= 0.34896E-01
rms(prec ) = 0.39476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
2.4550 2.4550 2.6967 2.6967 2.6891 2.1908 2.1908 2.0860 2.0860 1.6579
1.6579 1.2603 0.8892 0.8892 1.0007 1.0007 0.9065 0.9065 0.2616 0.4408
0.4408 0.8211 0.8211 0.6295 0.6295 0.5531 0.5531 0.6302 0.6302 0.0015
0.0202 0.0649 0.4748 0.4748 0.2581 0.2581 0.5690 0.4967 0.2961 0.2961
0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78067.15362228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14995889
PAW double counting = 81974.51887128 -81577.81807650
entropy T*S EENTRO = 0.01160760
eigenvalues EBANDS = -5203.17822321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16769222 eV
energy without entropy = -846.17929981 energy(sigma->0) = -846.17156142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.3769992E-03 (-0.2077164E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6593143 magnetization
Broyden mixing:
rms(total) = 0.35156E-01 rms(broyden)= 0.35156E-01
rms(prec ) = 0.39712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.5707 2.5707 2.7455 2.7455 2.6824 2.1393 2.1393 1.9162 1.9162 1.7525
1.7525 1.3347 0.8656 0.8656 1.0778 1.0778 0.5447 0.5447 0.8463 0.8463
0.9043 0.2123 0.2123 0.6363 0.6363 0.7299 0.7299 0.6459 0.6459 0.0013
0.0243 0.0868 0.4075 0.4075 0.6065 0.5020 0.5020 0.3734 0.3734 0.2399
0.3135 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78067.42340718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15037797
PAW double counting = 81974.33429581 -81577.63354589
entropy T*S EENTRO = 0.01161008
eigenvalues EBANDS = -5202.90843802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16731522 eV
energy without entropy = -846.17892530 energy(sigma->0) = -846.17118524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) : 0.1164203E-02 (-0.9362647E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6593109 magnetization
Broyden mixing:
rms(total) = 0.33583E-01 rms(broyden)= 0.33583E-01
rms(prec ) = 0.37842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.3284 2.3284 2.8948 2.8948 2.6341 2.0805 2.0805 2.1973 2.1973 2.1141
1.7786 1.3993 1.3993 0.9269 0.9269 1.2904 0.9831 0.9831 0.8541 0.8541
0.8805 0.8805 0.4373 0.4373 0.6405 0.6405 0.1552 0.1552 0.6625 0.6625
0.4856 0.4856 0.0010 0.0265 0.5132 0.5132 0.5599 0.1681 0.1681 0.4036
0.4036 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78068.40883300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15350302
PAW double counting = 81974.34153331 -81577.64246648
entropy T*S EENTRO = 0.01162233
eigenvalues EBANDS = -5201.92330221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16615101 eV
energy without entropy = -846.17777334 energy(sigma->0) = -846.17002512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) : 0.3404516E-02 (-0.1434297E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6584397 magnetization
Broyden mixing:
rms(total) = 0.27025E-01 rms(broyden)= 0.27024E-01
rms(prec ) = 0.30323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
2.8957 2.8957 3.0413 2.6568 2.6568 2.1380 2.1380 2.3262 2.1450 2.1450
1.5927 1.4012 1.4012 0.9648 0.9648 1.2469 1.0217 1.0217 0.8721 0.8721
0.4394 0.4394 0.1576 0.1576 0.6757 0.6757 0.8253 0.8008 0.8008 0.0010
0.0273 0.4746 0.4746 0.6515 0.6515 0.1625 0.1625 0.4998 0.4998 0.5572
0.2937 0.3177 0.3884 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.59103917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16773013
PAW double counting = 81964.02741356 -81567.33568020
entropy T*S EENTRO = 0.01177702
eigenvalues EBANDS = -5198.74473986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16274650 eV
energy without entropy = -846.17452352 energy(sigma->0) = -846.16667217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.3121026E-02 (-0.3648776E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6574205 magnetization
Broyden mixing:
rms(total) = 0.18813E-01 rms(broyden)= 0.18809E-01
rms(prec ) = 0.21052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
2.1699 2.1699 2.7561 2.5284 2.5284 2.3807 1.7755 1.7755 1.4346 1.4346
1.6616 1.1111 1.1111 1.1145 1.1145 0.3958 0.3958 1.0513 0.9825 0.9825
0.2270 0.2270 0.7312 0.7312 0.0009 0.0311 0.5267 0.5267 0.7543 0.7543
0.1658 0.1658 0.5860 0.5860 0.4387 0.4387 0.3648 0.3648 0.4219 0.4219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78075.07870683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17725366
PAW double counting = 81952.45021928 -81555.76120610
entropy T*S EENTRO = 0.01313163
eigenvalues EBANDS = -5195.26210911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15962547 eV
energy without entropy = -846.17275710 energy(sigma->0) = -846.16400268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2083790E-03 (-0.2109913E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6575226 magnetization
Broyden mixing:
rms(total) = 0.16451E-01 rms(broyden)= 0.16449E-01
rms(prec ) = 0.18570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.8811 2.2374 2.2374 2.4555 2.4555 2.4487 1.7474 1.7474 1.8264 1.8264
1.5215 1.5215 0.9727 0.9727 0.4495 0.4495 1.1680 0.9737 0.9737 0.5387
0.5387 0.2301 0.2301 0.7287 0.7287 0.8454 0.8454 0.0012 0.0292 0.1661
0.1661 0.6854 0.5362 0.5362 0.3638 0.3638 0.3598 0.3598 0.5819 0.5402
0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78075.64229803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17408644
PAW double counting = 81952.57132530 -81555.88048509
entropy T*S EENTRO = 0.01368680
eigenvalues EBANDS = -5194.69752452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15941709 eV
energy without entropy = -846.17310389 energy(sigma->0) = -846.16397936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) : 0.2188389E-02 (-0.1460900E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6580777 magnetization
Broyden mixing:
rms(total) = 0.22736E-01 rms(broyden)= 0.22702E-01
rms(prec ) = 0.25767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9776
2.8912 2.1833 2.1833 2.4400 2.4400 2.4219 1.6395 1.6395 1.8286 1.8286
1.5362 1.5362 0.9925 0.9925 0.4682 0.4682 0.5985 0.5985 1.1039 1.0552
0.9203 0.9203 0.1947 0.1947 0.7560 0.7560 0.0008 0.0294 0.4743 0.4743
0.1612 0.1612 0.7118 0.7118 0.6838 0.4250 0.4250 0.5174 0.5174 0.4990
0.3547 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.34684198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17609923
PAW double counting = 81948.27864612 -81551.58796366
entropy T*S EENTRO = 0.02003120
eigenvalues EBANDS = -5191.99899162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15722870 eV
energy without entropy = -846.17725991 energy(sigma->0) = -846.16390577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8988044E-03 (-0.9298236E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6578617 magnetization
Broyden mixing:
rms(total) = 0.26580E-01 rms(broyden)= 0.26564E-01
rms(prec ) = 0.30370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9798
2.6885 2.7658 2.4310 2.4310 2.3232 1.8503 1.8503 1.4948 1.4948 1.8798
1.8798 1.5439 1.5439 1.0525 1.0525 1.2270 0.5023 0.5023 0.9660 0.8866
0.8866 0.7446 0.7446 0.3858 0.3858 0.4807 0.4807 0.0112 0.0015 0.0376
0.1409 0.1409 0.7046 0.7046 0.1882 0.6414 0.4278 0.4278 0.4893 0.4893
0.5297 0.3293 0.3919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78079.13751952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17687300
PAW double counting = 81948.82746490 -81552.13735598
entropy T*S EENTRO = 0.02306272
eigenvalues EBANDS = -5191.21064703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15632990 eV
energy without entropy = -846.17939262 energy(sigma->0) = -846.16401747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.3243111E-04 (-0.1480226E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6578008 magnetization
Broyden mixing:
rms(total) = 0.25030E-01 rms(broyden)= 0.25030E-01
rms(prec ) = 0.28560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
2.2202 2.8398 2.4421 2.4421 2.3463 1.8720 1.8720 1.8879 1.8879 1.5289
1.5289 1.3970 1.3970 1.2064 1.2064 1.2254 0.6123 0.6123 0.7027 0.7027
0.9074 0.8236 0.8236 0.8478 0.8478 0.3796 0.3796 0.5204 0.5204 0.0951
0.0951 0.0009 0.0389 0.1159 0.6042 0.6042 0.1828 0.2513 0.2513 0.4733
0.4733 0.3658 0.3658 0.4837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.94192491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17685135
PAW double counting = 81948.73020567 -81552.04002616
entropy T*S EENTRO = 0.02220806
eigenvalues EBANDS = -5191.40546836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15636233 eV
energy without entropy = -846.17857039 energy(sigma->0) = -846.16376502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1740912E-03 (-0.8943574E-06)
number of electron 560.0000291 magnetization
augmentation part 41.6578006 magnetization
Broyden mixing:
rms(total) = 0.23892E-01 rms(broyden)= 0.23891E-01
rms(prec ) = 0.27229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
2.5025 2.5025 2.4993 2.3889 1.1683 1.1683 1.6616 1.6616 1.8186 1.7227
1.5691 1.5691 0.4260 1.3327 1.3327 1.2450 0.7897 0.7897 0.3221 0.3221
0.6220 0.6220 0.0003 0.0312 0.0899 0.0899 0.1789 0.1789 0.4963 0.4963
0.8208 0.8208 0.7694 0.7694 0.6280 0.6280 0.2875 0.2875 0.5011 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.81586799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17642124
PAW double counting = 81949.14486379 -81552.45449869
entropy T*S EENTRO = 0.02149478
eigenvalues EBANDS = -5191.53074156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15653642 eV
energy without entropy = -846.17803120 energy(sigma->0) = -846.16370135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 4425
total energy-change (2. order) : 0.9193220E-02 (-0.2332071E-03)
number of electron 560.0000292 magnetization
augmentation part 41.6577910 magnetization
Broyden mixing:
rms(total) = 0.69414E-01 rms(broyden)= 0.69217E-01
rms(prec ) = 0.79302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
4.1391 2.4178 2.4178 2.4411 2.4411 1.6556 1.6556 1.8072 1.8072 1.8054
1.4579 1.4579 1.2214 1.2214 0.5265 0.5265 0.8119 0.8119 0.9108 0.9108
0.7555 0.7555 0.6428 0.6428 0.6202 0.6202 0.5036 0.5036 0.2770 0.2770
0.1175 0.1205 0.1205 0.0170 0.0014 0.0151 0.5000 0.1680 0.4004 0.3078
0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78083.36284199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18894112
PAW double counting = 81947.09446352 -81550.41381933
entropy T*S EENTRO = 0.04777055
eigenvalues EBANDS = -5187.00364907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14734320 eV
energy without entropy = -846.19511375 energy(sigma->0) = -846.16326672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.2764969E-02 (-0.1589339E-03)
number of electron 560.0000292 magnetization
augmentation part 41.6570405 magnetization
Broyden mixing:
rms(total) = 0.67753E-01 rms(broyden)= 0.67741E-01
rms(prec ) = 0.77687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
4.6554 2.4011 2.4011 2.4424 2.4424 1.6853 1.6853 1.7520 1.7259 1.7259
1.4839 1.4839 1.2547 1.2547 0.5925 0.5925 0.8912 0.8912 0.8753 0.8753
0.8764 0.8764 0.7191 0.7191 0.6834 0.5862 0.5862 0.4659 0.4659 0.2265
0.2265 0.1059 0.0010 0.0112 0.0395 0.1385 0.1385 0.3864 0.3174 0.3174
0.2403 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78083.72285128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19038425
PAW double counting = 81947.12927867 -81550.44887254
entropy T*S EENTRO = 0.05001585
eigenvalues EBANDS = -5186.64432519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14457823 eV
energy without entropy = -846.19459409 energy(sigma->0) = -846.16125019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2986585E-03 (-0.4924815E-05)
number of electron 560.0000292 magnetization
augmentation part 41.6570131 magnetization
Broyden mixing:
rms(total) = 0.67956E-01 rms(broyden)= 0.67956E-01
rms(prec ) = 0.77943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9869
3.5450 2.4885 2.4885 2.3534 2.3534 2.0711 2.0711 2.0380 1.7122 1.5460
1.3812 1.3812 1.2092 1.2092 0.9338 0.9338 1.0935 0.3340 0.3340 0.7275
0.7275 0.8209 0.8209 0.9038 0.4252 0.4252 0.7283 0.7283 0.6564 0.6300
0.6300 0.5156 0.5156 0.1036 0.0008 0.0180 0.0410 0.1411 0.1411 0.1996
0.3204 0.3204 0.4192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78083.67235655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19068249
PAW double counting = 81946.33797842 -81549.65765710
entropy T*S EENTRO = 0.04955651
eigenvalues EBANDS = -5186.69427536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14427958 eV
energy without entropy = -846.19383608 energy(sigma->0) = -846.16079841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 4839
total energy-change (2. order) :-0.9493589E-02 (-0.2738875E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6562716 magnetization
Broyden mixing:
rms(total) = 0.22064E-01 rms(broyden)= 0.21350E-01
rms(prec ) = 0.24145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
3.6725 2.5010 2.4723 2.3475 2.3475 2.0120 2.0120 2.0529 1.8691 1.5466
1.3687 1.3687 1.2160 1.2160 1.2057 1.2057 0.9208 0.9208 0.3210 0.3210
0.6966 0.6966 0.8764 0.8764 0.4768 0.4768 0.7632 0.7632 0.0974 0.6870
0.4893 0.4893 0.5736 0.5736 0.0009 0.0186 0.0485 0.1422 0.1422 0.1688
0.3140 0.3140 0.4965 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78079.18194065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18374006
PAW double counting = 81956.09479059 -81559.41386359
entropy T*S EENTRO = 0.02035492
eigenvalues EBANDS = -5191.15864650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15377316 eV
energy without entropy = -846.17412809 energy(sigma->0) = -846.16055814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2864110E-02 (-0.2202616E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6568893 magnetization
Broyden mixing:
rms(total) = 0.23586E-01 rms(broyden)= 0.23554E-01
rms(prec ) = 0.26430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.7650 2.9424 2.9424 2.1439 2.1439 2.4816 2.3344 2.3344 1.8822 1.5606
1.1547 1.1547 1.2640 1.2640 1.2674 1.1143 0.7816 0.7816 1.0109 0.8396
0.6005 0.6005 0.7076 0.7076 0.3640 0.3640 0.0996 0.5992 0.0011 0.0107
0.0107 0.5258 0.0699 0.3927 0.3927 0.3263 0.3263 0.1867 0.1990 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78079.17271368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18229339
PAW double counting = 81959.86406189 -81563.18554555
entropy T*S EENTRO = 0.02002651
eigenvalues EBANDS = -5191.16655184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15663727 eV
energy without entropy = -846.17666378 energy(sigma->0) = -846.16331278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.8921243E-03 (-0.9233473E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6566904 magnetization
Broyden mixing:
rms(total) = 0.18923E-01 rms(broyden)= 0.18910E-01
rms(prec ) = 0.21339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.7974 2.7974 2.5112 2.5112 2.5306 2.3678 2.3678 1.9930 0.7445 1.6426
0.7657 0.7657 1.4477 1.1626 1.1626 1.2798 1.1381 1.1381 0.7863 0.7863
1.0005 1.0005 0.8294 0.6557 0.6557 0.6500 0.6500 0.0982 0.3822 0.3822
0.0011 0.0127 0.0127 0.0946 0.1738 0.1738 0.3906 0.3906 0.3034 0.3667
0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78078.40926334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18347678
PAW double counting = 81955.62117014 -81558.94280400
entropy T*S EENTRO = 0.01775778
eigenvalues EBANDS = -5191.92965877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15752940 eV
energy without entropy = -846.17528718 energy(sigma->0) = -846.16344866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.1365640E-02 (-0.5853124E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6562895 magnetization
Broyden mixing:
rms(total) = 0.16003E-01 rms(broyden)= 0.15983E-01
rms(prec ) = 0.18000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.8153 2.8153 2.1525 2.1525 2.5154 2.3625 2.3625 2.0160 0.8679 1.5807
1.5807 1.3330 1.3330 1.4410 1.0649 1.0649 0.6818 0.6818 1.2986 0.9321
0.6428 0.6428 0.8089 0.8089 0.7652 0.7652 0.1047 0.5436 0.5436 0.0012
0.0093 0.0169 0.5277 0.0760 0.1770 0.1770 0.3865 0.3865 0.3374 0.3374
0.3807 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78076.69611552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18293702
PAW double counting = 81957.60617625 -81560.92877942
entropy T*S EENTRO = 0.01417109
eigenvalues EBANDS = -5193.63907646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15889504 eV
energy without entropy = -846.17306612 energy(sigma->0) = -846.16361873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.7920504E-03 (-0.5811463E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6564446 magnetization
Broyden mixing:
rms(total) = 0.17090E-01 rms(broyden)= 0.17087E-01
rms(prec ) = 0.19258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
2.7612 2.7612 2.4278 2.4278 2.5102 2.3259 2.3259 1.9026 0.7504 1.5880
1.5880 1.3449 1.3449 0.8817 0.8817 1.0626 1.0626 1.3604 1.2986 0.8590
0.8590 0.8755 0.5906 0.5906 0.7329 0.7329 0.0978 0.5866 0.5866 0.5854
0.0012 0.0169 0.0169 0.4037 0.4037 0.1024 0.1758 0.1758 0.5080 0.3847
0.3847 0.3078 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78075.73635664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.18129576
PAW double counting = 81958.91967822 -81562.24240022
entropy T*S EENTRO = 0.01318627
eigenvalues EBANDS = -5194.59688248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15968709 eV
energy without entropy = -846.17287336 energy(sigma->0) = -846.16408251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.4931501E-03 (-0.2117800E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6565922 magnetization
Broyden mixing:
rms(total) = 0.17910E-01 rms(broyden)= 0.17909E-01
rms(prec ) = 0.20227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.8789 2.8789 1.4869 2.2496 2.2496 2.5108 2.3298 2.3298 1.7961 1.5335
1.5335 1.4067 1.4067 1.2085 1.2085 0.9685 0.9685 1.3125 1.3125 0.5898
0.5898 0.0960 0.8689 0.8689 0.8798 0.6668 0.6668 0.7610 0.7610 0.0010
0.0139 0.0139 0.0379 0.1680 0.1680 0.4141 0.4141 0.5858 0.4983 0.4983
0.3381 0.3381 0.3176 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78075.02903835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17961091
PAW double counting = 81959.30822663 -81562.63084552
entropy T*S EENTRO = 0.01271530
eigenvalues EBANDS = -5195.30264122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16018024 eV
energy without entropy = -846.17289554 energy(sigma->0) = -846.16441867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.6056075E-03 (-0.9394286E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6564918 magnetization
Broyden mixing:
rms(total) = 0.18999E-01 rms(broyden)= 0.18999E-01
rms(prec ) = 0.21491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
3.4667 3.4667 2.5410 2.5410 2.5034 2.4166 2.2839 1.7797 1.7421 1.7421
0.5310 1.2501 1.2501 1.3149 1.3149 0.7488 0.7488 0.8857 0.8857 0.8678
0.8678 0.1066 0.7707 0.4586 0.4586 0.6441 0.6441 0.5893 0.5893 0.4875
0.4875 0.4013 0.2380 0.2380 0.2483 0.2483 0.0659 0.0046 0.0046 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.19613305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17850959
PAW double counting = 81959.21640635 -81562.53939612
entropy T*S EENTRO = 0.01230517
eigenvalues EBANDS = -5196.13426979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16078585 eV
energy without entropy = -846.17309101 energy(sigma->0) = -846.16488757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) :-0.1283885E-02 (-0.3595763E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6566334 magnetization
Broyden mixing:
rms(total) = 0.21101E-01 rms(broyden)= 0.21100E-01
rms(prec ) = 0.24099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
3.6348 3.6348 2.6351 2.6351 2.4895 2.4008 2.3684 1.7781 1.7781 1.6787
1.4143 1.2500 1.2500 0.8837 0.8837 0.3488 1.1909 0.7239 0.7239 0.8702
0.8702 0.8174 0.8174 0.8564 0.5001 0.5001 0.6900 0.6007 0.6007 0.1054
0.4817 0.4817 0.2279 0.2279 0.2980 0.2980 0.3757 0.0803 0.0034 0.0034
0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78072.41826197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17538138
PAW double counting = 81958.08231157 -81561.40510346
entropy T*S EENTRO = 0.01186973
eigenvalues EBANDS = -5197.91005899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16206973 eV
energy without entropy = -846.17393946 energy(sigma->0) = -846.16602631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) :-0.1290870E-02 (-0.5965243E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6566352 magnetization
Broyden mixing:
rms(total) = 0.24278E-01 rms(broyden)= 0.24277E-01
rms(prec ) = 0.27797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
2.8544 3.4044 3.4044 2.4819 2.4110 2.4110 1.7922 1.7922 1.7765 1.7765
1.6178 1.6178 1.2627 1.2627 0.9728 0.9728 1.1871 0.8011 0.8011 0.6498
0.6498 0.1095 0.3943 0.3943 0.8145 0.8145 0.8496 0.6132 0.6132 0.0036
0.0036 0.0064 0.0818 0.1969 0.1969 0.7304 0.6435 0.5016 0.5016 0.2929
0.3249 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.02813062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17555327
PAW double counting = 81957.99594926 -81561.31944115
entropy T*S EENTRO = 0.01171484
eigenvalues EBANDS = -5199.30079820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16336060 eV
energy without entropy = -846.17507544 energy(sigma->0) = -846.16726555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) :-0.2707618E-02 (-0.8065804E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6564046 magnetization
Broyden mixing:
rms(total) = 0.29471E-01 rms(broyden)= 0.29470E-01
rms(prec ) = 0.33812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
3.0864 3.0864 2.9319 2.9319 2.6238 2.3756 2.3756 0.5908 1.7644 1.5812
1.5812 1.4750 1.4750 1.4797 1.4797 0.7162 0.7162 0.7779 0.7779 0.9659
0.9659 0.7336 0.7336 0.1096 0.7908 0.7908 0.0005 0.0074 0.0074 0.1031
0.1922 0.1922 0.8004 0.8004 0.5949 0.5949 0.7048 0.6070 0.4661 0.4661
0.3467 0.3467 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78068.67911332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17454646
PAW double counting = 81960.10655410 -81563.42967815
entropy T*S EENTRO = 0.01162021
eigenvalues EBANDS = -5201.65178953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16606822 eV
energy without entropy = -846.17768843 energy(sigma->0) = -846.16994162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.2208620E-02 (-0.1318946E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6565241 magnetization
Broyden mixing:
rms(total) = 0.34236E-01 rms(broyden)= 0.34235E-01
rms(prec ) = 0.39265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0564
2.1829 2.8474 2.8474 2.8350 2.8350 2.6863 2.4291 2.3756 1.7506 1.6338
1.6338 1.6355 1.4299 1.4299 1.3399 0.8831 0.8831 0.9782 0.9782 0.7390
0.7390 0.4766 0.4766 0.1104 0.7949 0.7949 0.8424 0.7500 0.7500 0.6113
0.6113 0.6081 0.4704 0.4704 0.4318 0.2275 0.2275 0.3035 0.3035 0.0902
0.0174 0.0058 0.0033 0.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.98969784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17306017
PAW double counting = 81961.41471548 -81564.73809393
entropy T*S EENTRO = 0.01160440
eigenvalues EBANDS = -5203.34165713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16827684 eV
energy without entropy = -846.17988124 energy(sigma->0) = -846.17214497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1841959E-03 (-0.5118004E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6566025 magnetization
Broyden mixing:
rms(total) = 0.34814E-01 rms(broyden)= 0.34814E-01
rms(prec ) = 0.39747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
3.4179 3.2108 2.8684 2.5559 2.5559 2.6614 2.4713 2.2609 1.8059 1.4208
1.4208 1.4388 1.4388 1.3011 0.9795 0.9795 1.0536 0.7899 0.7899 0.5031
0.5031 0.7370 0.7370 0.6904 0.6167 0.6167 0.1114 0.2877 0.2877 0.0439
0.0001 0.0110 0.0246 0.1130 0.1130 0.2249 0.2249 0.3541 0.4372 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78067.14934050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17324506
PAW double counting = 81961.23049671 -81564.55384022
entropy T*S EENTRO = 0.01160527
eigenvalues EBANDS = -5203.18205096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16809264 eV
energy without entropy = -846.17969791 energy(sigma->0) = -846.17196107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6792254E-03 (-0.2125171E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6564915 magnetization
Broyden mixing:
rms(total) = 0.35411E-01 rms(broyden)= 0.35411E-01
rms(prec ) = 0.40503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.9162 3.1317 2.9414 2.9414 2.5377 2.5377 2.4789 2.4789 1.9212 1.5902
1.5902 1.4566 1.4566 1.3304 1.2455 0.9114 0.9114 0.9642 0.7794 0.7794
0.7249 0.7249 0.7253 0.5341 0.5341 0.6204 0.6204 0.5332 0.1088 0.4356
0.2505 0.2505 0.3334 0.1852 0.1852 0.2228 0.1407 0.0005 0.0038 0.0038
0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.67725192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17420551
PAW double counting = 81959.35632580 -81562.67912813
entropy T*S EENTRO = 0.01160286
eigenvalues EBANDS = -5203.65631800
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16877187 eV
energy without entropy = -846.18037473 energy(sigma->0) = -846.17263949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6995036E-04 (-0.1907720E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6564306 magnetization
Broyden mixing:
rms(total) = 0.35716E-01 rms(broyden)= 0.35716E-01
rms(prec ) = 0.40853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
3.2258 3.2258 1.5209 2.9817 2.4043 2.4043 2.5350 2.4752 2.0390 1.5823
1.5823 1.5076 1.5076 1.3272 1.2519 0.8612 0.8612 0.6386 0.6386 0.9364
0.7825 0.7825 0.3477 0.3477 0.7233 0.7233 0.7221 0.6385 0.6385 0.1255
0.4744 0.4744 0.3333 0.1616 0.1616 0.2274 0.1553 0.0388 0.0257 0.0257
0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.62821752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17414635
PAW double counting = 81959.26890411 -81562.59162057
entropy T*S EENTRO = 0.01160264
eigenvalues EBANDS = -5203.70544883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16884182 eV
energy without entropy = -846.18044446 energy(sigma->0) = -846.17270937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.1649109E-03 (-0.2280031E-06)
number of electron 560.0000291 magnetization
augmentation part 41.6564521 magnetization
Broyden mixing:
rms(total) = 0.35551E-01 rms(broyden)= 0.35551E-01
rms(prec ) = 0.40653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
2.8457 2.8457 1.7353 1.7353 2.5563 2.5455 2.4020 2.2550 2.2550 1.9442
1.4860 1.4860 1.5261 1.5261 1.4852 1.2647 1.1302 0.9146 0.9146 0.7375
0.7375 0.4934 0.4934 0.7415 0.7415 0.7237 0.6488 0.6488 0.1145 0.1689
0.1689 0.5220 0.4231 0.3458 0.3111 0.3111 0.2276 0.1390 0.1390 0.0215
0.0215 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.74396672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17407601
PAW double counting = 81959.29456274 -81562.61715970
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -5203.58958436
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16867691 eV
energy without entropy = -846.18028003 energy(sigma->0) = -846.17254461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.2725084E-04 (-0.2189107E-06)
number of electron 560.0000291 magnetization
augmentation part 41.6564555 magnetization
Broyden mixing:
rms(total) = 0.35435E-01 rms(broyden)= 0.35435E-01
rms(prec ) = 0.40529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
3.1702 3.1702 2.7367 1.1133 2.4995 2.4200 2.1869 2.1869 1.9501 1.3818
1.3818 1.5538 1.5538 1.4014 1.4014 1.4804 1.2329 1.2329 0.8034 0.8034
0.8251 0.8251 0.4226 0.4226 0.2320 0.7211 0.7068 0.7068 0.6023 0.6023
0.5355 0.5355 0.0954 0.4598 0.4598 0.0004 0.0440 0.0440 0.0149 0.1606
0.1606 0.3151 0.2144 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78066.75877306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17392716
PAW double counting = 81959.15184095 -81562.47417476
entropy T*S EENTRO = 0.01160315
eigenvalues EBANDS = -5203.57486512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16864966 eV
energy without entropy = -846.18025281 energy(sigma->0) = -846.17251738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.2487303E-02 (-0.4256833E-04)
number of electron 560.0000291 magnetization
augmentation part 41.6567703 magnetization
Broyden mixing:
rms(total) = 0.31624E-01 rms(broyden)= 0.31624E-01
rms(prec ) = 0.36122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0532
3.6971 2.3119 2.5823 2.5823 2.1898 2.1898 2.3491 2.2001 1.6787 1.6787
1.8457 1.8457 1.5139 1.1106 1.1106 1.1265 0.8658 0.8658 1.0286 0.4003
0.4003 0.8655 0.7344 0.7344 0.5874 0.5874 0.5716 0.5716 0.3843 0.3843
0.1472 0.1064 0.2182 0.2182 0.1560 0.1560 0.0900 0.0006 0.0141 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78068.46606683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17441782
PAW double counting = 81957.23384109 -81560.55578589
entropy T*S EENTRO = 0.01161886
eigenvalues EBANDS = -5201.86597942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16616235 eV
energy without entropy = -846.17778121 energy(sigma->0) = -846.17003531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.3253414E-02 (-0.1658219E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6568973 magnetization
Broyden mixing:
rms(total) = 0.25086E-01 rms(broyden)= 0.25084E-01
rms(prec ) = 0.28557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
3.6837 1.7187 2.5556 2.5556 2.4683 2.3590 2.0864 2.0864 2.1771 1.7490
1.7490 1.6174 1.3590 1.3590 1.2934 1.0781 1.0781 1.0382 0.4279 0.4279
0.8173 0.8173 0.6513 0.6513 0.2001 0.7404 0.1321 0.5996 0.5996 0.5040
0.4358 0.4358 0.3671 0.2140 0.2140 0.1520 0.1520 0.0006 0.0142 0.0255
0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78071.25769239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17699874
PAW double counting = 81954.10984761 -81557.43124581
entropy T*S EENTRO = 0.01174163
eigenvalues EBANDS = -5199.07435072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16290894 eV
energy without entropy = -846.17465057 energy(sigma->0) = -846.16682282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.2234805E-02 (-0.1987994E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6569769 magnetization
Broyden mixing:
rms(total) = 0.19476E-01 rms(broyden)= 0.19474E-01
rms(prec ) = 0.22028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
1.8959 3.1334 2.5501 2.5501 2.3813 2.3813 1.9996 1.9996 2.3341 2.0397
2.0397 1.6930 1.3873 1.3873 1.2171 1.0607 1.0607 0.9038 0.9038 1.0326
0.2509 0.8072 0.8072 0.3570 0.3570 0.1371 0.7372 0.5840 0.5840 0.5281
0.5281 0.5436 0.3768 0.3768 0.0006 0.0141 0.0270 0.0690 0.1504 0.1504
0.2219 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.97900435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17745858
PAW double counting = 81952.66873367 -81555.98845799
entropy T*S EENTRO = 0.01230184
eigenvalues EBANDS = -5196.35349788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16067414 eV
energy without entropy = -846.17297597 energy(sigma->0) = -846.16477475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3360133E-04 (-0.1192584E-03)
number of electron 560.0000291 magnetization
augmentation part 41.6572078 magnetization
Broyden mixing:
rms(total) = 0.17833E-01 rms(broyden)= 0.17832E-01
rms(prec ) = 0.20335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0390
3.2971 1.9829 2.5202 2.5202 2.5363 2.0524 2.0524 2.3310 2.2906 2.0515
2.0515 1.6855 1.3566 1.3566 1.3732 1.0960 1.0960 0.8982 0.8982 1.0388
0.8518 0.8518 0.2711 0.2711 0.1776 0.1257 0.7250 0.6072 0.6072 0.4683
0.4683 0.5097 0.5097 0.4394 0.4394 0.1930 0.1930 0.1746 0.1746 0.0946
0.0006 0.0134 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.29797745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17614881
PAW double counting = 81953.01021683 -81556.32870799
entropy T*S EENTRO = 0.01240147
eigenvalues EBANDS = -5196.03451421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16064053 eV
energy without entropy = -846.17304200 energy(sigma->0) = -846.16477436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) : 0.1124345E-03 (-0.4241989E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6572399 magnetization
Broyden mixing:
rms(total) = 0.17744E-01 rms(broyden)= 0.17743E-01
rms(prec ) = 0.20205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
3.3070 2.4040 2.4367 2.4367 2.3913 2.3421 2.3421 1.9193 1.9193 2.0114
2.0114 1.7881 1.7361 1.2578 1.2578 1.2801 1.1977 0.8783 0.8783 0.9431
0.9431 0.9862 0.3633 0.3633 0.7204 0.6168 0.6168 0.5274 0.5274 0.1843
0.5002 0.5002 0.1251 0.3898 0.3898 0.2642 0.2642 0.1745 0.1745 0.0006
0.0142 0.0259 0.1406 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.50904516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17615300
PAW double counting = 81953.55686764 -81556.87485510
entropy T*S EENTRO = 0.01248237
eigenvalues EBANDS = -5195.82392285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16052810 eV
energy without entropy = -846.17301047 energy(sigma->0) = -846.16468889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.5855627E-03 (-0.7427607E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6571363 magnetization
Broyden mixing:
rms(total) = 0.18645E-01 rms(broyden)= 0.18645E-01
rms(prec ) = 0.21282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0367
3.0662 3.0662 2.2878 2.2878 2.5100 2.3254 2.3254 2.0897 2.0897 1.7240
1.4734 1.4734 1.4230 1.0288 1.0288 1.0753 0.8735 0.8735 0.7110 0.7110
0.8068 0.8068 0.3342 0.3342 0.2586 0.2176 0.6411 0.6411 0.5753 0.5753
0.1354 0.4987 0.3785 0.3785 0.1745 0.0003 0.0168 0.0999 0.0999 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78073.72200621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17585667
PAW double counting = 81953.00462779 -81556.32243988
entropy T*S EENTRO = 0.01216312
eigenvalues EBANDS = -5196.61110716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16111366 eV
energy without entropy = -846.17327678 energy(sigma->0) = -846.16516804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.4251360E-03 (-0.8269980E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6573078 magnetization
Broyden mixing:
rms(total) = 0.18371E-01 rms(broyden)= 0.18371E-01
rms(prec ) = 0.20868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
3.0692 3.0692 2.3621 2.3621 2.5072 2.3169 2.3169 1.9835 1.9835 1.9412
1.7183 1.4193 1.2081 1.2081 1.2613 0.2971 0.8227 0.8227 0.8991 0.8991
0.4108 0.4108 0.9083 0.1954 0.6319 0.6319 0.6073 0.6073 0.6183 0.6183
0.4439 0.4439 0.3698 0.2992 0.2992 0.0868 0.1005 0.1005 0.0493 0.0161
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.60240461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17475334
PAW double counting = 81952.73785171 -81556.05232917
entropy T*S EENTRO = 0.01244062
eigenvalues EBANDS = -5195.73279243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16068853 eV
energy without entropy = -846.17312915 energy(sigma->0) = -846.16483540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4864963E-03 (-0.7609265E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6573880 magnetization
Broyden mixing:
rms(total) = 0.19221E-01 rms(broyden)= 0.19221E-01
rms(prec ) = 0.21853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
2.8528 2.8528 2.4967 2.4967 2.5326 2.3093 2.3093 2.1163 2.1163 1.7422
1.6852 1.3974 1.3974 1.4087 1.3258 0.3262 0.9671 0.9671 0.3960 0.3960
0.8382 0.8382 0.6470 0.6470 0.9001 0.1055 0.1055 0.0005 0.0088 0.0537
0.0537 0.0993 0.1447 0.5690 0.5690 0.3008 0.6902 0.6464 0.6464 0.4935
0.4935 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.01856575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17460818
PAW double counting = 81952.65049450 -81555.96461229
entropy T*S EENTRO = 0.01218272
eigenvalues EBANDS = -5196.31707440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16117502 eV
energy without entropy = -846.17335774 energy(sigma->0) = -846.16523593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.6683404E-05 (-0.3869828E-05)
number of electron 560.0000291 magnetization
augmentation part 41.6573880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46069.58462102
-Hartree energ DENC = -78074.02398503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17477429
PAW double counting = 81952.55855852 -81555.87266771
entropy T*S EENTRO = 0.01218706
eigenvalues EBANDS = -5196.31182747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16116834 eV
energy without entropy = -846.17335540 energy(sigma->0) = -846.16523069
--------------------------------------------------------------------------------------------------------
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 -90.1799 2 -90.2354 3 -90.0255 4 -90.0195 5 -89.9320
6 -90.2243 7 -90.2506 8 -90.0888 9 -90.1867 10 -89.7554
11 -89.9989 12 -90.2355 13 -90.2140 14 -90.0066 15 -90.3111
16 -90.2148 17 -90.8736 18 -90.0335 19 -90.1915 20 -90.1946
21 -90.1834 22 -90.1099 23 -90.1192 24 -90.3936 25 -90.0170
26 -90.3621 27 -90.1932 28 -90.9727 29 -90.5319 30 -90.2887
31 -90.4176 32 -75.5439 33 -76.1380 34 -76.1231 35 -75.8783
36 -76.5531 37 -75.9761 38 -76.1196 39 -75.5866 40 -76.1002
41 -76.0755 42 -76.1057 43 -75.6172 44 -76.0971 45 -76.1291
46 -76.1062 47 -76.3874 48 -75.5679 49 -75.8844 50 -76.0801
51 -75.7650 52 -76.5353 53 -76.0777 54 -76.1317 55 -76.0183
56 -76.0915 57 -76.0907 58 -76.0894 59 -76.1328 60 -76.0400
61 -76.0086 62 -76.1793 63 -75.5710 64 -76.3127 65 -76.1084
66 -76.6323 67 -76.5998 68 -76.2549 69 -76.0881 70 -76.2993
71 -76.1112 72 -76.1387 73 -76.0911 74 -76.2979 75 -76.1628
76 -76.4479 77 -76.1917 78 -76.0870 79 -75.5970 80 -75.9426
81 -76.0735 82 -76.2797 83 -76.5958 84 -76.0690 85 -76.1280
86 -76.6572 87 -76.0942 88 -76.3127 89 -76.0781 90 -76.2110
91 -76.0837 92 -75.7584 93 -76.1022 94 -76.2039 95 -75.9065
96 -76.0915 97 -76.0294 98 -76.0416 99 -75.5935 100 -75.1518
101 -75.8494 102 -39.0274 103 -40.7783 104 -39.0652 105 -40.7520
106 -39.0375 107 -40.8154 108 -39.0715 109 -40.8141 110 -40.1280
111 -40.1264 112 -40.2995 113 -39.9013 114 -39.6631 115 -39.6178
116 -40.3150 117 -40.2304
E-fermi : -1.8142 XC(G=0): -6.1376 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1217 2.00000
2 -21.7610 2.00000
3 -21.5848 2.00000
4 -21.5207 2.00000
5 -21.4436 2.00000
6 -21.4379 2.00000
7 -21.4041 2.00000
8 -21.3845 2.00000
9 -21.3778 2.00000
10 -21.3658 2.00000
11 -21.3123 2.00000
12 -21.2548 2.00000
13 -21.1962 2.00000
14 -21.0473 2.00000
15 -20.9888 2.00000
16 -20.9350 2.00000
17 -20.9097 2.00000
18 -20.8989 2.00000
19 -20.8836 2.00000
20 -20.8795 2.00000
21 -20.8467 2.00000
22 -20.8217 2.00000
23 -20.6962 2.00000
24 -20.5979 2.00000
25 -20.5383 2.00000
26 -20.4395 2.00000
27 -20.4288 2.00000
28 -20.4041 2.00000
29 -20.3919 2.00000
30 -20.3867 2.00000
31 -20.3708 2.00000
32 -20.2922 2.00000
33 -20.2082 2.00000
34 -20.1982 2.00000
35 -20.1698 2.00000
36 -20.1082 2.00000
37 -20.0567 2.00000
38 -20.0389 2.00000
39 -20.0085 2.00000
40 -19.9567 2.00000
41 -19.9391 2.00000
42 -19.9136 2.00000
43 -19.9029 2.00000
44 -19.8844 2.00000
45 -19.8465 2.00000
46 -19.8300 2.00000
47 -19.8136 2.00000
48 -19.8084 2.00000
49 -19.8001 2.00000
50 -19.7925 2.00000
51 -19.7830 2.00000
52 -19.7747 2.00000
53 -19.7597 2.00000
54 -19.7559 2.00000
55 -19.7526 2.00000
56 -19.7318 2.00000
57 -19.7301 2.00000
58 -19.7188 2.00000
59 -19.7116 2.00000
60 -19.7026 2.00000
61 -19.6891 2.00000
62 -19.6679 2.00000
63 -19.6572 2.00000
64 -19.6444 2.00000
65 -19.6407 2.00000
66 -19.6042 2.00000
67 -19.4668 2.00000
68 -19.3938 2.00000
69 -19.3165 2.00000
70 -19.2755 2.00000
71 -11.5917 2.00000
72 -11.1229 2.00000
73 -10.9438 2.00000
74 -10.8679 2.00000
75 -10.7889 2.00000
76 -10.7747 2.00000
77 -10.7314 2.00000
78 -10.6296 2.00000
79 -10.6026 2.00000
80 -10.4209 2.00000
81 -10.3206 2.00000
82 -10.0653 2.00000
83 -10.0441 2.00000
84 -9.8872 2.00000
85 -9.8466 2.00000
86 -9.7864 2.00000
87 -9.7287 2.00000
88 -9.7007 2.00000
89 -9.6726 2.00000
90 -9.6645 2.00000
91 -9.4937 2.00000
92 -9.2382 2.00000
93 -8.9992 2.00000
94 -8.9563 2.00000
95 -8.8912 2.00000
96 -8.8628 2.00000
97 -8.8056 2.00000
98 -8.7327 2.00000
99 -8.6469 2.00000
100 -8.6185 2.00000
101 -8.5793 2.00000
102 -8.5742 2.00000
103 -8.4268 2.00000
104 -8.2582 2.00000
105 -8.1970 2.00000
106 -8.1484 2.00000
107 -8.1258 2.00000
108 -8.1163 2.00000
109 -8.0901 2.00000
110 -8.0761 2.00000
111 -8.0326 2.00000
112 -7.9745 2.00000
113 -7.9678 2.00000
114 -7.9293 2.00000
115 -7.9225 2.00000
116 -7.8961 2.00000
117 -7.8690 2.00000
118 -7.8170 2.00000
119 -7.7921 2.00000
120 -7.7792 2.00000
121 -7.7050 2.00000
122 -7.6872 2.00000
123 -7.6679 2.00000
124 -7.6393 2.00000
125 -7.6189 2.00000
126 -7.6020 2.00000
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soft charge-density along one line, 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 57502.98963 57633.81199-69067.40579 -6.04177 315.58149 -191.24163
Hartree 67640.53090 67380.47994-56932.53330 24.11993 306.22242 -90.38550
E(xc) -2610.36105 -2608.34659 -2609.99879 0.83318 -0.06025 -0.42162
Local ************************118110.42561 4.14927 -624.79733 242.85341
n-local -804.62892 -796.13757 -780.18592 -9.72322 -1.14464 -2.74448
augment 337.39308 330.89252 328.83903 -0.19560 0.27154 2.79083
Kinetic 10560.36941 10456.88215 10422.14971 -5.25739 2.33064 41.97712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3684782 -30.2206477 -45.1122558 7.8843984 -1.5961358 2.8281280
in kB -13.2297428 -21.7661688 -32.4917250 5.6786720 -1.1496035 2.0369356
external PRESSURE = -22.4958788 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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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.864E+02 -.882E+02 0.428E+02 0.327E-12 0.256E-12 -.185E-11 0.860E+02 0.885E+02 -.462E+02 0.396E+00 -.265E+00 0.355E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010799 0.076009 0.199069
3.58959 1.21708 7.20073 -0.061365 -0.052238 0.048001
2.96220 0.86949 14.27457 -0.028722 -0.022692 -0.052840
0.92656 3.88259 3.51145 -0.010914 -0.030202 0.075514
0.85831 3.73111 10.84176 -0.141872 0.373716 -0.432089
3.37277 3.62283 5.36114 -0.001382 0.012037 0.029243
3.32428 3.40848 12.58546 0.059598 0.274873 0.357176
1.20356 6.15965 8.95365 -0.092895 -0.180347 0.304712
3.64701 6.09212 7.18926 0.001529 0.004175 0.150980
3.12283 5.82877 14.43808 -0.379317 0.022749 -0.659664
1.05408 8.74028 3.43899 0.001806 0.007960 0.075149
0.80825 8.54511 10.86511 0.264257 -0.128162 0.034351
3.45220 8.50379 5.35799 -0.012298 -0.030693 0.025207
3.31816 8.19255 12.62473 0.029776 -0.210730 0.079597
6.03615 1.69686 9.06506 0.028967 -0.039610 -0.078706
8.42030 0.97298 7.22532 0.067028 -0.015064 0.018504
7.92092 1.18850 14.44727 0.022077 0.007007 0.005716
5.76205 3.60490 3.48479 0.046680 -0.015762 0.108184
5.79472 4.14746 10.80471 -0.231296 0.822531 -0.133769
8.20043 3.39586 5.38124 0.029114 0.032126 0.026652
8.11520 3.44484 12.56181 -0.033008 0.024597 0.023204
6.10805 6.62384 9.02796 -0.068213 -0.056438 0.233045
8.48264 5.90085 7.15209 0.042625 0.033332 0.130081
7.95394 6.40092 15.28649 -0.448906 -0.180581 0.131217
5.83325 8.48218 3.46283 0.040132 0.003612 0.113683
5.69748 9.02149 10.85720 0.373882 -0.666960 0.700764
8.29882 8.29484 5.30974 0.006589 0.005029 0.015320
8.14585 8.34460 12.77066 -0.039726 -0.006989 0.048557
9.39767 3.78410 15.24148 -0.017245 0.042063 0.096424
5.30673 2.10347 15.28374 -0.026761 0.592771 0.407836
5.88699 4.84301 16.86244 1.024230 -0.395118 0.526353
0.64439 0.17696 2.42622 -0.009860 -0.003493 -0.016981
0.74100 0.30869 10.27768 -0.120956 0.041560 -0.139541
2.88448 2.37469 6.29324 -0.001440 0.037251 -0.020604
2.98272 1.83319 12.94906 -0.008431 0.049510 0.006469
1.45151 2.64674 2.52576 0.006750 0.027707 -0.029071
1.46876 2.72366 9.72716 -0.021171 -0.162190 -0.137801
4.02164 4.79926 6.28100 0.017143 -0.101818 -0.059382
3.45824 4.30985 13.96305 0.010865 0.015022 0.019117
4.47974 3.03892 4.31776 0.047456 -0.017467 -0.045617
4.31661 3.68215 11.26569 -0.477710 -0.663194 1.340430
2.11706 4.27240 4.55941 -0.059604 0.020684 -0.036690
1.87926 3.95818 12.04882 0.006142 0.013754 -0.001828
2.55190 0.71329 8.35220 0.050098 -0.002780 -0.070425
1.47238 0.72549 14.92363 -0.032907 -0.017113 -0.001716
0.08341 1.43866 7.87971 -0.052536 0.020566 -0.085541
8.73161 2.25264 15.40935 0.005701 0.005840 0.000529
0.44175 5.09899 2.57529 -0.007338 0.003168 -0.012099
0.63773 5.16482 10.10864 -0.216443 0.143092 -0.425030
2.95125 7.26048 6.28911 -0.016670 0.075468 -0.062759
3.65612 6.69753 13.14540 -0.004481 0.180020 0.147015
1.56248 7.45987 2.50371 0.005357 -0.015965 -0.025616
1.35048 7.61258 9.66019 -0.028200 0.078693 -0.021973
4.05657 9.69745 6.29069 0.019150 -0.057025 -0.035421
3.63196 9.19177 13.86828 -0.009190 0.010965 0.002844
4.59099 7.91576 4.35308 0.043108 0.004633 -0.028562
4.23281 8.50859 11.33557 0.394507 0.209868 -0.453874
2.22236 9.13945 4.50719 -0.046759 0.021178 -0.031967
1.77176 8.44963 12.17556 -0.023687 0.000343 -0.018318
2.64685 5.65476 8.40204 0.068267 0.023712 -0.114134
0.22681 6.28753 7.66557 -0.032805 0.053765 -0.114231
9.08219 5.30130 15.87226 -0.023080 0.007590 0.003993
5.38392 9.65427 2.45359 0.012086 -0.011457 -0.028876
5.55520 0.81078 10.34841 0.090862 -0.026520 0.174151
7.91224 1.92803 6.01403 -0.026073 0.050349 -0.015764
7.61899 1.95088 13.02118 0.003836 -0.026147 0.007106
6.28554 2.33641 2.54176 -0.010553 0.011068 -0.027727
6.36658 3.19261 9.61539 0.068036 -0.088877 0.111117
8.51294 4.36385 6.64820 -0.006594 -0.115110 -0.091395
8.92602 4.18736 13.73232 0.012335 0.014169 -0.007943
9.44878 3.23774 4.36018 0.083083 -0.022644 -0.053034
9.16950 3.21020 11.41731 1.197519 -0.299618 -1.857910
6.92645 3.97821 4.56292 -0.074742 0.018302 -0.042080
6.82915 4.25687 12.05570 -0.024735 0.013662 -0.035947
7.34095 0.97883 8.43504 -0.060095 0.020659 0.015104
6.51034 0.93621 15.25885 -0.086519 0.074839 0.037909
4.89956 1.84076 7.92183 0.030584 0.004667 0.017432
3.84095 1.44121 15.53352 0.099574 -0.014312 0.027582
5.34721 4.79373 2.48188 -0.005880 0.012503 -0.052722
5.67529 5.67096 10.26805 -0.172956 0.073621 -0.385356
7.99725 6.80777 5.89551 -0.032080 0.061245 -0.052168
8.05515 7.00587 13.73648 0.007645 -0.043221 0.045618
6.32564 7.19929 2.52386 0.005456 0.001627 -0.028770
6.26555 8.12359 9.63228 -0.003237 0.079846 -0.133631
8.61515 9.23336 6.60173 0.011723 -0.057461 -0.041801
8.63016 9.53364 13.90170 -0.011538 0.066790 0.017891
9.54610 8.16156 4.28925 0.087330 -0.018794 -0.040645
9.07397 8.10290 11.39116 -0.742786 0.244331 1.711909
7.02883 8.89158 4.49465 -0.086839 0.047922 -0.060183
6.70765 8.85061 12.16686 -0.033274 0.018128 -0.035362
7.51065 6.08997 8.43386 0.009744 -0.018547 -0.071242
6.53645 5.57644 15.47455 -0.593101 0.190504 0.785138
5.01577 6.66898 7.83504 -0.034019 0.013351 -0.109534
3.87016 6.05020 15.87435 0.460728 -0.208922 -0.005128
5.50492 3.28362 16.37816 -0.564204 0.675847 0.018435
5.30102 2.68136 13.73886 -0.054805 -0.013067 0.001339
8.09686 7.61688 16.38070 0.065430 -0.009480 0.015196
1.18031 3.55829 15.74991 -0.034802 0.014169 -0.029241
1.57229 6.32723 14.59121 -0.001995 -0.031722 0.072896
7.18866 4.35298 17.81688 -0.376142 0.012586 -0.009565
4.94473 5.71668 18.03290 0.207699 -0.600302 -2.435491
0.95210 1.12076 2.52247 0.000911 -0.019546 -0.004496
1.89314 2.93082 1.70904 0.006028 -0.016685 0.011289
0.88183 5.99330 2.57623 0.006328 0.000896 0.002170
1.99364 7.70856 1.66965 -0.001547 -0.010774 0.027402
5.71907 0.84666 2.54068 0.004155 -0.014197 -0.019249
6.66177 2.60193 1.68657 0.004037 -0.012168 0.013651
5.72170 5.71592 2.54705 0.013601 0.012311 0.001890
6.71525 7.45201 1.67072 0.008781 -0.015921 0.022042
5.98422 2.25754 13.17519 0.013623 -0.025102 -0.029165
0.79395 0.16936 14.49187 -0.013782 -0.000717 -0.001400
7.49768 8.37627 16.28927 -0.003573 0.017351 -0.008563
1.42785 2.61005 15.77213 0.009817 -0.009442 -0.004621
1.07343 6.00430 15.36754 -0.074787 0.046015 -0.031806
7.93942 4.93978 17.97793 0.067849 0.307522 -0.021807
5.23555 5.55472 18.92507 0.605651 -0.345624 0.899430
3.60240 6.64932 16.59953 0.021355 -0.334255 -0.402762
-----------------------------------------------------------------------------------
total drift: 0.004116 -0.016540 0.072318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1611683398 eV
energy without entropy= -846.1733554039 energy(sigma->0) = -846.16523069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.978 0.495 2.099
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.627 0.995 0.523 2.144
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.560 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.928 0.453 1.998
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.518 2.116
28 0.600 0.895 0.435 1.929
29 0.622 0.949 0.467 2.037
30 0.623 0.965 0.487 2.075
31 0.600 0.856 0.391 1.846
32 1.239 2.974 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.235 2.991 0.006 4.231
40 1.235 2.990 0.006 4.231
41 1.234 2.976 0.005 4.216
42 1.234 2.992 0.005 4.231
43 1.237 3.008 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.983 0.006 4.228
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 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.243 2.989 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 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
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 2.999 0.006 4.243
75 1.232 3.004 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.009 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 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.946 0.006 4.191
93 1.231 3.007 0.005 4.243
94 1.234 2.979 0.009 4.223
95 1.227 2.979 0.004 4.211
96 1.247 2.979 0.011 4.237
97 1.243 2.954 0.011 4.208
98 1.246 2.955 0.011 4.212
99 1.245 2.962 0.011 4.218
100 1.243 2.938 0.010 4.191
101 1.248 2.923 0.011 4.182
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.162
116 0.161 0.006 0.000 0.167
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.11 239.10 16.00 363.21
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. 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): 1325.340
User time (sec): 1009.902
System time (sec): 315.438
Elapsed time (sec): 1327.157
Maximum memory used (kb): 965992.
Average memory used (kb): N/A
Minor page faults: 478064
Major page faults: 0
Voluntary context switches: 62039