iterations/neb0_image07_iter83_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 04:35:10
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.64 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 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 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.857 0.546- 90 1.63 82 1.66 88 1.70 86 1.73
29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.538 0.226 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.67 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.304 0.186 0.552- 3 1.64 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.405 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.149 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.687 0.560- 14 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.63 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.543 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.203 0.557- 21 1.64 17 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.431 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.662- 30 1.63 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.73
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.63 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.591 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.97 10 1.64
95 0.551 0.350 0.698- 30 1.61 31 1.64
96 0.539 0.278 0.585- 110 0.98 30 1.65
97 0.839 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.63
99 0.161 0.651 0.625- 114 0.97 10 1.63
100 0.725 0.467 0.765- 115 0.97 31 1.69
101 0.490 0.579 0.765- 116 0.98 31 1.67
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.079 0.015 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.804 0.529 0.764- 100 0.97
116 0.531 0.582 0.803- 101 0.98
117 0.370 0.653 0.706- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.301923980 0.088775370 0.608873480
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342431090 0.347548780 0.536636350
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315963370 0.594179810 0.613447760
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340480140 0.841617660 0.538739560
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808756660 0.125384850 0.618127270
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833685510 0.354207830 0.536072730
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813315140 0.661794930 0.654039740
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835509580 0.856528370 0.545560130
0.963147680 0.390328780 0.650926100
0.537946720 0.226340700 0.652690610
0.596853690 0.504148980 0.719043540
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303603510 0.185896220 0.551509410
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350711320 0.438826060 0.594837280
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193874010 0.405470390 0.513979840
0.262802610 0.072679470 0.356440280
0.149298740 0.072805290 0.636742000
0.009476160 0.147120430 0.336272340
0.896128970 0.233133200 0.658749860
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371387370 0.687239200 0.560106770
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373717430 0.943667280 0.592055960
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181868950 0.869056300 0.519841620
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923806580 0.543242700 0.678679580
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780046070 0.202909010 0.556931190
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917262400 0.430653520 0.586121660
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701997610 0.437732530 0.514398250
0.754273190 0.099930330 0.359976310
0.663295540 0.108931770 0.653468140
0.503729170 0.188385610 0.338070050
0.389860370 0.153277540 0.662478250
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826288070 0.720007940 0.587414660
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879511920 0.980039340 0.595107080
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688699870 0.907810760 0.519356900
0.771688900 0.624455430 0.359925960
0.664214540 0.591263920 0.665066500
0.515654500 0.683876040 0.334365410
0.404712590 0.606270790 0.672635720
0.551381090 0.350362630 0.697586910
0.539193250 0.277822660 0.585415610
0.839342880 0.786763780 0.700008930
0.120130350 0.370289700 0.672886040
0.160576490 0.650650220 0.625044870
0.725418000 0.467220740 0.764889210
0.489899700 0.578688030 0.765411690
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.610845340 0.232195710 0.562689490
0.078795680 0.015476440 0.618994710
0.775208620 0.863003190 0.698273460
0.148813530 0.274050350 0.674123940
0.112320410 0.615711800 0.658406260
0.804111100 0.528766750 0.763848840
0.531442830 0.581572590 0.803481190
0.369516910 0.653340620 0.706059800
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30192398 0.08877537 0.60887348
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34243109 0.34754878 0.53663635
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31596337 0.59417981 0.61344776
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34048014 0.84161766 0.53873956
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80875666 0.12538485 0.61812727
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83368551 0.35420783 0.53607273
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81331514 0.66179493 0.65403974
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83550958 0.85652837 0.54556013
0.96314768 0.39032878 0.65092610
0.53794672 0.22634070 0.65269061
0.59685369 0.50414898 0.71904354
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30360351 0.18589622 0.55150941
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35071132 0.43882606 0.59483728
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19387401 0.40547039 0.51397984
0.26280261 0.07267947 0.35644028
0.14929874 0.07280529 0.63674200
0.00947616 0.14712043 0.33627234
0.89612897 0.23313320 0.65874986
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37138737 0.68723920 0.56010677
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37371743 0.94366728 0.59205596
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18186895 0.86905630 0.51984162
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92380658 0.54324270 0.67867958
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78004607 0.20290901 0.55693119
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91726240 0.43065352 0.58612166
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70199761 0.43773253 0.51439825
0.75427319 0.09993033 0.35997631
0.66329554 0.10893177 0.65346814
0.50372917 0.18838561 0.33807005
0.38986037 0.15327754 0.66247825
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82628807 0.72000794 0.58741466
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87951192 0.98003934 0.59510708
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68869987 0.90781076 0.51935690
0.77168890 0.62445543 0.35992596
0.66421454 0.59126392 0.66506650
0.51565450 0.68387604 0.33436541
0.40471259 0.60627079 0.67263572
0.55138109 0.35036263 0.69758691
0.53919325 0.27782266 0.58541561
0.83934288 0.78676378 0.70000893
0.12013035 0.37028970 0.67288604
0.16057649 0.65065022 0.62504487
0.72541800 0.46722074 0.76488921
0.48989970 0.57868803 0.76541169
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61084534 0.23219571 0.56268949
0.07879568 0.01547644 0.61899471
0.77520862 0.86300319 0.69827346
0.14881353 0.27405035 0.67412394
0.11232041 0.61571180 0.65840626
0.80411110 0.52876675 0.76384884
0.53144283 0.58157259 0.80348119
0.36951691 0.65334062 0.70605980
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94204388 0.86505561 14.26449305
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33675812 3.38662653 12.57214468
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07884819 5.78987821 14.37165782
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31774744 8.20099180 12.62141802
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88078370 1.22179010 14.48128788
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12369839 3.45151444 12.55894038
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92520299 6.44874157 15.32263374
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14147271 8.34628653 12.78120815
9.38521920 3.80348854 15.24968837
5.24192498 2.20553621 15.29102675
5.81593335 4.91258899 16.84552196
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95840975 1.81143225 12.92058597
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41744333 4.27606155 13.93565745
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88917039 3.95103323 12.04135522
2.56083273 0.70821201 8.35056882
1.45481470 0.70943804 14.91738782
0.09233874 1.43358855 7.87808077
8.73216744 2.27172450 15.43298092
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61891738 6.69667868 13.12200217
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64162223 9.19539595 13.87049757
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77218925 8.46836269 12.17868312
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00186693 5.29353071 15.89988802
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60101852 1.97721032 13.04760570
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93809835 4.19642571 13.73147069
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84048935 4.26540585 12.05115759
7.34987933 0.97375311 8.43340980
6.46336400 1.06146603 15.30924247
4.90849823 1.83568967 7.92019695
3.79892420 1.49358540 15.52032845
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.05161537 7.01598777 13.76176268
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.57024559 9.54981694 13.94197824
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71091192 8.84599854 12.16732726
7.51958358 6.08489354 8.43223021
6.47231903 5.76146484 15.58096514
5.02470246 6.66390697 7.83340583
3.94364898 5.90769658 15.75829440
5.37283378 3.41404558 16.34284290
5.25407157 2.70719290 13.71492958
8.17882561 7.66647804 16.39958521
1.17058857 3.60822133 15.76415882
1.56470870 6.34014395 14.64335120
7.06870513 4.55274840 17.91957965
4.77373944 5.63892134 17.93182014
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.95227246 2.26258930 13.18250931
0.76781032 0.15080738 14.50160999
7.55388086 8.40937924 16.35892717
1.45008666 2.67043431 15.79315995
1.09448602 5.99969281 15.42493117
7.83551587 5.15247242 17.89520619
5.17854900 5.66702942 18.82370021
3.60069102 6.36636007 16.54134306
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1345
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) : 0.4237483E+04 (-0.2386278E+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 = 46036.55065623
-Hartree energ DENC = -76143.90219117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03041256
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01810820
eigenvalues EBANDS = -1928.23783830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.48284753 eV
energy without entropy = 4237.50095573 energy(sigma->0) = 4237.48888360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666410E+04 (-0.4568429E+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 = 46036.55065623
-Hartree energ DENC = -76143.90219117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03041256
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01428631
eigenvalues EBANDS = -6594.67986121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.92678087 eV
energy without entropy = -428.94106718 energy(sigma->0) = -428.93154297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138479E+03 (-0.5116316E+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 = 46036.55065623
-Hartree energ DENC = -76143.90219117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03041256
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04611676
eigenvalues EBANDS = -7108.55955837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.77464759 eV
energy without entropy = -942.82076434 energy(sigma->0) = -942.79001984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1224311E+02 (-0.1219846E+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 = 46036.55065623
-Hartree energ DENC = -76143.90219117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03041256
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04981565
eigenvalues EBANDS = -7120.80636554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.01775586 eV
energy without entropy = -955.06757151 energy(sigma->0) = -955.03436108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3949423E+00 (-0.3944138E+00)
number of electron 560.0000036 magnetization
augmentation part 51.8888742 magnetization
Broyden mixing:
rms(total) = 0.81178E+01 rms(broyden)= 0.81122E+01
rms(prec ) = 0.84298E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -76143.90219117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03041256
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04881863
eigenvalues EBANDS = -7121.20031078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41269812 eV
energy without entropy = -955.46151676 energy(sigma->0) = -955.42897100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080573E+03 (-0.4705204E+02)
number of electron 560.0000031 magnetization
augmentation part 42.2496855 magnetization
Broyden mixing:
rms(total) = 0.37578E+01 rms(broyden)= 0.37555E+01
rms(prec ) = 0.37911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77462.46438824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85059540
PAW double counting = 45865.85991963 -45469.21642033
entropy T*S EENTRO = 0.11687864
eigenvalues EBANDS = -5754.76980537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35539304 eV
energy without entropy = -847.47227169 energy(sigma->0) = -847.39435259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4498684E+00 (-0.1446659E+01)
number of electron 560.0000033 magnetization
augmentation part 41.5649148 magnetization
Broyden mixing:
rms(total) = 0.14626E+01 rms(broyden)= 0.14624E+01
rms(prec ) = 0.14922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.2752 1.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77684.83762048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96816961
PAW double counting = 65458.33102158 -65061.36947538
entropy T*S EENTRO = 0.09197164
eigenvalues EBANDS = -5543.35741888
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90552469 eV
energy without entropy = -846.99749633 energy(sigma->0) = -846.93618190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3523275E+00 (-0.1540581E+00)
number of electron 560.0000033 magnetization
augmentation part 41.7766578 magnetization
Broyden mixing:
rms(total) = 0.61738E+00 rms(broyden)= 0.61733E+00
rms(prec ) = 0.63546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
1.0647 1.0647 2.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77790.39093164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91532974
PAW double counting = 75362.20835692 -74965.29094905
entropy T*S EENTRO = 0.01362131
eigenvalues EBANDS = -5441.27645166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55319716 eV
energy without entropy = -846.56681846 energy(sigma->0) = -846.55773759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.7589294E-01 (-0.5891967E-01)
number of electron 560.0000033 magnetization
augmentation part 41.7162565 magnetization
Broyden mixing:
rms(total) = 0.10888E+00 rms(broyden)= 0.10883E+00
rms(prec ) = 0.12210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
2.4916 1.2603 0.9743 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77911.20596556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31974199
PAW double counting = 82852.58700215 -82456.19549374
entropy T*S EENTRO = 0.01248936
eigenvalues EBANDS = -5325.26290563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47730422 eV
energy without entropy = -846.48979357 energy(sigma->0) = -846.48146733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7860770E-02 (-0.1233687E-01)
number of electron 560.0000033 magnetization
augmentation part 41.6683667 magnetization
Broyden mixing:
rms(total) = 0.74211E-01 rms(broyden)= 0.74164E-01
rms(prec ) = 0.84680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.5468 1.4224 1.0299 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77944.57716072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31559489
PAW double counting = 82987.41136490 -82591.03403310
entropy T*S EENTRO = 0.01903363
eigenvalues EBANDS = -5292.87207027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46944345 eV
energy without entropy = -846.48847708 energy(sigma->0) = -846.47578799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.9392693E-02 (-0.2204509E-02)
number of electron 560.0000033 magnetization
augmentation part 41.6821393 magnetization
Broyden mixing:
rms(total) = 0.49424E-01 rms(broyden)= 0.49345E-01
rms(prec ) = 0.61921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.4648 1.9484 1.0022 1.0022 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77960.75595727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47808112
PAW double counting = 82777.03505078 -82380.56435703
entropy T*S EENTRO = 0.02859499
eigenvalues EBANDS = -5276.94929057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46005075 eV
energy without entropy = -846.48864574 energy(sigma->0) = -846.46958242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.7136287E-02 (-0.1961343E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6729001 magnetization
Broyden mixing:
rms(total) = 0.84252E-01 rms(broyden)= 0.83820E-01
rms(prec ) = 0.95919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.4667 2.1523 1.0166 1.0166 1.0076 1.0076 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77977.69659780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59882027
PAW double counting = 82470.74238267 -82074.23242359
entropy T*S EENTRO = 0.05372345
eigenvalues EBANDS = -5260.18664667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45291447 eV
energy without entropy = -846.50663791 energy(sigma->0) = -846.47082228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.9938765E-02 (-0.8619057E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6722074 magnetization
Broyden mixing:
rms(total) = 0.40477E-01 rms(broyden)= 0.40237E-01
rms(prec ) = 0.53040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.4258 2.2710 1.0199 1.0199 0.9916 0.9916 0.1986 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77984.55566630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67835093
PAW double counting = 82380.41083300 -81983.88034596
entropy T*S EENTRO = 0.06252065
eigenvalues EBANDS = -5253.42649525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44297570 eV
energy without entropy = -846.50549635 energy(sigma->0) = -846.46381592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1640140E-02 (-0.2337252E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6720157 magnetization
Broyden mixing:
rms(total) = 0.48581E-01 rms(broyden)= 0.48545E-01
rms(prec ) = 0.63001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
2.4660 2.2152 1.0107 1.0107 0.9933 0.9933 0.3734 0.2858 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77986.23639068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68584129
PAW double counting = 82358.31374075 -81961.77691317
entropy T*S EENTRO = 0.07314916
eigenvalues EBANDS = -5251.76859014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44133556 eV
energy without entropy = -846.51448472 energy(sigma->0) = -846.46571861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1379154E-02 (-0.1872160E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6728351 magnetization
Broyden mixing:
rms(total) = 0.42124E-01 rms(broyden)= 0.42113E-01
rms(prec ) = 0.54337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.4829 2.3675 1.0868 1.0868 1.0306 1.0306 0.7105 0.7105 0.4890 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77987.34836223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68941486
PAW double counting = 82362.45268106 -81965.91216633
entropy T*S EENTRO = 0.06424633
eigenvalues EBANDS = -5250.65635563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44271471 eV
energy without entropy = -846.50696104 energy(sigma->0) = -846.46413016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1397642E-02 (-0.1909254E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6725400 magnetization
Broyden mixing:
rms(total) = 0.35758E-01 rms(broyden)= 0.35699E-01
rms(prec ) = 0.44333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
2.8436 2.4835 1.0724 1.0724 1.1453 1.1453 0.9197 0.7399 0.7399 0.5291
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -77999.33947647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75429205
PAW double counting = 82310.90593073 -81914.33873948
entropy T*S EENTRO = 0.05248048
eigenvalues EBANDS = -5238.74642689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44411236 eV
energy without entropy = -846.49659283 energy(sigma->0) = -846.46160585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.2811643E-02 (-0.4023608E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6770522 magnetization
Broyden mixing:
rms(total) = 0.26604E-01 rms(broyden)= 0.26555E-01
rms(prec ) = 0.32114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
3.0461 2.5405 0.5344 1.4060 1.4060 1.1044 1.1044 0.8291 0.8291 0.8397
0.8397 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78014.06100391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80650416
PAW double counting = 82255.39793950 -81858.79553117
entropy T*S EENTRO = 0.04292428
eigenvalues EBANDS = -5224.10558408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44692400 eV
energy without entropy = -846.48984828 energy(sigma->0) = -846.46123209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.4486077E-02 (-0.1447938E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6755874 magnetization
Broyden mixing:
rms(total) = 0.18874E-01 rms(broyden)= 0.18830E-01
rms(prec ) = 0.22591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
3.5660 2.5334 0.5357 1.7100 1.7100 1.1346 1.1346 1.0212 1.0212 0.9179
0.7326 0.7326 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78024.16552653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84863173
PAW double counting = 82264.53126099 -81867.93070218
entropy T*S EENTRO = 0.03779874
eigenvalues EBANDS = -5214.04070006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45141008 eV
energy without entropy = -846.48920882 energy(sigma->0) = -846.46400966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) :-0.5732425E-02 (-0.1566679E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6746936 magnetization
Broyden mixing:
rms(total) = 0.18336E-01 rms(broyden)= 0.18253E-01
rms(prec ) = 0.21256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
3.7665 2.5457 0.5359 1.6225 1.6225 1.2298 1.2298 1.1378 1.1378 0.7590
0.7590 0.8951 0.7172 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78033.11161780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87252169
PAW double counting = 82303.44006960 -81906.84142180
entropy T*S EENTRO = 0.03456460
eigenvalues EBANDS = -5205.11908602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45714250 eV
energy without entropy = -846.49170710 energy(sigma->0) = -846.46866403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3811605E-02 (-0.4195315E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6758773 magnetization
Broyden mixing:
rms(total) = 0.19807E-01 rms(broyden)= 0.19792E-01
rms(prec ) = 0.23454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
3.7618 2.5462 0.5359 1.6425 1.6425 1.2163 1.2163 1.1389 1.1389 0.8935
0.7574 0.7574 0.7077 0.2480 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78036.59177650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87085627
PAW double counting = 82311.45738502 -81914.85910090
entropy T*S EENTRO = 0.03301540
eigenvalues EBANDS = -5201.63916062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46095411 eV
energy without entropy = -846.49396950 energy(sigma->0) = -846.47195924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6269807E-03 (-0.2197479E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6753188 magnetization
Broyden mixing:
rms(total) = 0.21834E-01 rms(broyden)= 0.21832E-01
rms(prec ) = 0.25490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
3.8398 2.5594 0.5360 1.4295 1.4295 1.4458 1.4458 1.1186 1.1186 0.7678
0.7678 0.8650 0.8650 0.2480 0.3620 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78036.75556187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87240677
PAW double counting = 82310.03604003 -81913.43853956
entropy T*S EENTRO = 0.03268096
eigenvalues EBANDS = -5201.47643464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46158109 eV
energy without entropy = -846.49426205 energy(sigma->0) = -846.47247474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1404524E-03 (-0.6682148E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6757532 magnetization
Broyden mixing:
rms(total) = 0.22026E-01 rms(broyden)= 0.22026E-01
rms(prec ) = 0.25748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
3.8225 2.5442 0.6911 0.5362 1.5254 1.5254 1.3620 1.3620 1.1106 1.1106
0.8719 0.8719 0.7621 0.7621 0.7212 0.7212 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78036.99367805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86951441
PAW double counting = 82312.63659420 -81916.03670782
entropy T*S EENTRO = 0.03266585
eigenvalues EBANDS = -5201.23793735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46172154 eV
energy without entropy = -846.49438739 energy(sigma->0) = -846.47261016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1478060E-03 (-0.1283589E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6757360 magnetization
Broyden mixing:
rms(total) = 0.24297E-01 rms(broyden)= 0.24296E-01
rms(prec ) = 0.27950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
3.8389 2.5437 1.5126 1.5126 1.3860 1.3860 1.1067 1.1067 0.8730 0.8730
0.7617 0.7617 0.6935 0.6935 0.5359 0.2480 0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78036.90538304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86952578
PAW double counting = 82306.24501179 -81909.64869028
entropy T*S EENTRO = 0.03268691
eigenvalues EBANDS = -5201.32284774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46186934 eV
energy without entropy = -846.49455626 energy(sigma->0) = -846.47276498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4913920E-03 (-0.2675696E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6758625 magnetization
Broyden mixing:
rms(total) = 0.21549E-01 rms(broyden)= 0.21548E-01
rms(prec ) = 0.25447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
3.8001 2.5608 1.2625 1.2625 1.5543 1.5543 1.6732 1.6732 0.5361 1.1422
1.1422 1.0981 1.0981 0.7662 0.7662 0.8351 0.8351 0.7154 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78037.50797372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87072841
PAW double counting = 82319.46193971 -81922.85965329
entropy T*S EENTRO = 0.03217168
eigenvalues EBANDS = -5200.72740076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46236074 eV
energy without entropy = -846.49453242 energy(sigma->0) = -846.47308463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.4599609E-02 (-0.4302365E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6759015 magnetization
Broyden mixing:
rms(total) = 0.29840E-01 rms(broyden)= 0.29819E-01
rms(prec ) = 0.33616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.6980 2.5521 2.1583 2.1583 1.1767 1.1767 1.6559 1.6559 0.5361 1.1056
1.1056 1.0992 1.0992 0.8430 0.8430 0.7748 0.7748 0.2480 0.6200 0.6200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.73171838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87768650
PAW double counting = 82364.81038821 -81968.19186973
entropy T*S EENTRO = 0.02927353
eigenvalues EBANDS = -5198.52854770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46696035 eV
energy without entropy = -846.49623388 energy(sigma->0) = -846.47671819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4110
total energy-change (2. order) :-0.4312555E-02 (-0.2336068E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6755917 magnetization
Broyden mixing:
rms(total) = 0.31223E-01 rms(broyden)= 0.31219E-01
rms(prec ) = 0.36336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
3.6985 2.5528 2.1524 2.1524 1.1706 1.1706 1.6613 1.6613 0.5361 1.1083
1.1083 1.0981 1.0981 0.8453 0.8453 0.7726 0.7726 0.2480 0.5844 0.5844
0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.52449296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88058023
PAW double counting = 82356.88942622 -81960.27816050
entropy T*S EENTRO = 0.02746194
eigenvalues EBANDS = -5197.73391505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47127290 eV
energy without entropy = -846.49873484 energy(sigma->0) = -846.48042688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4340217E-03 (-0.2551349E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6748680 magnetization
Broyden mixing:
rms(total) = 0.30017E-01 rms(broyden)= 0.30016E-01
rms(prec ) = 0.35700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
3.6986 2.5528 2.1463 2.1463 1.1716 1.1716 1.6598 1.6598 0.5361 1.1087
1.1087 1.0980 1.0980 0.8458 0.8458 0.7723 0.7723 0.2480 0.5843 0.5843
0.0743 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.54315280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88014538
PAW double counting = 82352.20013885 -81955.59101247
entropy T*S EENTRO = 0.02743673
eigenvalues EBANDS = -5197.71308984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47170692 eV
energy without entropy = -846.49914365 energy(sigma->0) = -846.48085250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5153862E-04 (-0.5490982E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6747975 magnetization
Broyden mixing:
rms(total) = 0.29901E-01 rms(broyden)= 0.29901E-01
rms(prec ) = 0.35612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
3.7451 2.5558 1.9999 1.9999 1.1737 1.1737 1.6897 1.6897 0.5361 1.1079
1.1079 1.0996 1.0996 0.8392 0.8392 0.7708 0.7708 0.6477 0.2480 0.4780
0.4780 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.54110156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88035453
PAW double counting = 82351.81974608 -81955.21105925
entropy T*S EENTRO = 0.02741864
eigenvalues EBANDS = -5197.71494414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47175846 eV
energy without entropy = -846.49917710 energy(sigma->0) = -846.48089801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.4767490E-04 (-0.2686394E-06)
number of electron 560.0000033 magnetization
augmentation part 41.6747877 magnetization
Broyden mixing:
rms(total) = 0.29830E-01 rms(broyden)= 0.29830E-01
rms(prec ) = 0.35545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
3.7545 2.5559 1.9896 1.9896 1.1746 1.1746 1.6956 1.6956 0.5361 1.1103
1.1103 1.0990 1.0990 0.8393 0.8393 0.7709 0.7709 0.6669 0.2480 0.5058
0.5058 0.2208 0.3055 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.53335919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88040900
PAW double counting = 82351.58647366 -81954.97790353
entropy T*S EENTRO = 0.02743530
eigenvalues EBANDS = -5197.72259324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47171079 eV
energy without entropy = -846.49914608 energy(sigma->0) = -846.48085589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.9034605E-04 (-0.8784692E-06)
number of electron 560.0000033 magnetization
augmentation part 41.6746675 magnetization
Broyden mixing:
rms(total) = 0.30071E-01 rms(broyden)= 0.30071E-01
rms(prec ) = 0.35702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
4.0269 2.5670 2.5724 2.2486 2.2486 1.1096 1.1096 1.5588 1.5588 0.5361
0.5829 1.1516 1.1516 1.1112 1.1112 0.8625 0.8625 0.7846 0.7654 0.7654
0.6625 0.6625 0.2480 0.5899 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.48219047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88113121
PAW double counting = 82354.34663551 -81957.73718868
entropy T*S EENTRO = 0.02745713
eigenvalues EBANDS = -5197.77529237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47162044 eV
energy without entropy = -846.49907757 energy(sigma->0) = -846.48077282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.4896077E-02 (-0.2341211E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6738630 magnetization
Broyden mixing:
rms(total) = 0.28794E-01 rms(broyden)= 0.28790E-01
rms(prec ) = 0.32848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
5.2205 4.4388 2.6621 2.6621 2.5928 1.0958 1.0958 1.6140 1.6140 0.5361
0.5773 1.0853 1.0853 1.1111 1.1111 0.8357 0.8357 0.8424 0.8424 0.7451
0.7451 0.2480 0.6600 0.6600 0.5674 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.11815120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88680246
PAW double counting = 82371.90598488 -81975.29092662
entropy T*S EENTRO = 0.03014676
eigenvalues EBANDS = -5198.14840786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46672436 eV
energy without entropy = -846.49687112 energy(sigma->0) = -846.47677328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.4130204E-02 (-0.1688610E-02)
number of electron 560.0000032 magnetization
augmentation part 41.6699683 magnetization
Broyden mixing:
rms(total) = 0.42369E-01 rms(broyden)= 0.42336E-01
rms(prec ) = 0.44627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
5.1667 4.7714 2.6017 2.6017 2.6150 1.0953 1.0953 1.6499 1.6499 0.5361
0.5811 1.0686 1.0686 1.1146 1.1146 0.8927 0.8927 0.8391 0.8391 0.7457
0.7457 0.5878 0.5878 0.2480 0.5994 0.5994 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.08952347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90591327
PAW double counting = 82366.80953091 -81970.20467888
entropy T*S EENTRO = 0.03769045
eigenvalues EBANDS = -5199.18935366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46259416 eV
energy without entropy = -846.50028461 energy(sigma->0) = -846.47515764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.8441547E-03 (-0.7347628E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6716571 magnetization
Broyden mixing:
rms(total) = 0.46935E-01 rms(broyden)= 0.46933E-01
rms(prec ) = 0.48958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
5.7754 5.1277 2.6555 2.3746 2.3746 1.0963 1.0963 1.5950 1.5950 0.5361
0.5786 1.0745 1.0745 1.1424 1.1424 0.8928 0.8928 0.8505 0.8505 0.7479
0.7479 0.5896 0.5896 0.6405 0.6405 0.2480 0.5510 0.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.33397532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90601565
PAW double counting = 82369.20225317 -81972.59591280
entropy T*S EENTRO = 0.03775496
eigenvalues EBANDS = -5198.94740119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46343831 eV
energy without entropy = -846.50119327 energy(sigma->0) = -846.47602330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) : 0.7363906E-03 (-0.5555532E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6714790 magnetization
Broyden mixing:
rms(total) = 0.49126E-01 rms(broyden)= 0.49124E-01
rms(prec ) = 0.51092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
5.8043 5.0908 2.6593 2.4382 2.4382 1.0951 1.0951 1.5791 1.5791 0.5361
0.5806 1.0742 1.0742 1.1395 1.1395 0.5849 0.5849 0.9003 0.9003 0.8493
0.8493 0.7499 0.7499 0.6407 0.6407 0.2480 0.5773 0.1740 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.13645112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90612610
PAW double counting = 82370.42408753 -81973.81695458
entropy T*S EENTRO = 0.03997611
eigenvalues EBANDS = -5199.14731320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46270192 eV
energy without entropy = -846.50267803 energy(sigma->0) = -846.47602729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1621119E-02 (-0.1181441E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6716555 magnetization
Broyden mixing:
rms(total) = 0.57166E-01 rms(broyden)= 0.57165E-01
rms(prec ) = 0.59381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
6.1262 5.3065 2.6711 2.4101 2.4101 1.1015 1.1015 1.6060 1.6060 0.5361
0.6227 0.6227 1.1623 1.1623 1.0593 1.0593 0.9081 0.9081 0.8644 0.7505
0.7505 0.7776 0.6941 0.6258 0.6258 0.2480 0.5546 0.5546 0.4986 0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.94486970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90728561
PAW double counting = 82355.72678251 -81959.12625001
entropy T*S EENTRO = 0.03965528
eigenvalues EBANDS = -5199.33475396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46432304 eV
energy without entropy = -846.50397833 energy(sigma->0) = -846.47754147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4155
total energy-change (2. order) : 0.1983580E-02 (-0.5498468E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6717317 magnetization
Broyden mixing:
rms(total) = 0.51024E-01 rms(broyden)= 0.51024E-01
rms(prec ) = 0.53069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
6.6656 5.4657 2.7169 2.4354 2.4354 1.0108 1.1018 1.1018 1.5694 1.5694
0.5361 0.6129 1.1715 1.1715 1.0633 1.0633 0.6035 0.6035 0.9110 0.9110
0.8480 0.8480 0.7530 0.7530 0.5586 0.5586 0.2480 0.6321 0.6321 0.5464
0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.97453354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90526914
PAW double counting = 82368.12898915 -81971.52389239
entropy T*S EENTRO = 0.04141425
eigenvalues EBANDS = -5199.30741331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46233946 eV
energy without entropy = -846.50375372 energy(sigma->0) = -846.47614421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) : 0.4321463E-02 (-0.5134167E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6717561 magnetization
Broyden mixing:
rms(total) = 0.37840E-01 rms(broyden)= 0.37824E-01
rms(prec ) = 0.40047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3476
7.0790 5.4608 2.7101 2.1617 2.1617 1.2942 1.7360 1.7360 1.0941 1.0941
0.5361 0.6082 1.0943 1.0943 1.1408 1.1408 0.6956 0.6956 0.9235 0.9235
0.8266 0.7566 0.7566 0.7411 0.7411 0.2480 0.6788 0.6788 0.5599 0.5599
0.5978 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.68025404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89783200
PAW double counting = 82389.39673830 -81992.78438138
entropy T*S EENTRO = 0.05082702
eigenvalues EBANDS = -5199.60660712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45801800 eV
energy without entropy = -846.50884502 energy(sigma->0) = -846.47496034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.5206205E-03 (-0.2739080E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6715527 magnetization
Broyden mixing:
rms(total) = 0.34561E-01 rms(broyden)= 0.34556E-01
rms(prec ) = 0.37165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
8.0979 5.6253 2.7427 1.5013 2.1649 1.9649 1.9649 1.0949 1.0949 0.5361
0.6073 1.2599 1.2599 1.1342 1.1342 0.7195 0.7195 1.1845 0.9740 0.9740
0.8402 0.7602 0.7602 0.7593 0.2480 0.6466 0.6466 0.5842 0.5842 0.5702
0.5702 0.5246 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.24406974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89675934
PAW double counting = 82369.16175355 -81972.56040128
entropy T*S EENTRO = 0.05377015
eigenvalues EBANDS = -5200.03313663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45749738 eV
energy without entropy = -846.51126753 energy(sigma->0) = -846.47542076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.2764299E-02 (-0.7180769E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6716163 magnetization
Broyden mixing:
rms(total) = 0.34952E-01 rms(broyden)= 0.34921E-01
rms(prec ) = 0.40256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
6.5968 5.7418 2.7073 2.0570 2.0570 2.0478 1.3376 1.0977 1.0977 1.4019
1.4019 0.5361 0.7147 0.6049 0.7289 0.7289 1.1187 1.1187 1.0091 1.0091
0.9570 0.9570 0.2480 0.5512 0.5512 0.7879 0.7527 0.7527 0.6998 0.6998
0.6188 0.6188 0.5494 0.5494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.08352379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89120068
PAW double counting = 82364.08070576 -81967.48472184
entropy T*S EENTRO = 0.06511503
eigenvalues EBANDS = -5200.19133614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45473308 eV
energy without entropy = -846.51984811 energy(sigma->0) = -846.47643809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.3186765E-02 ( 0.6207720E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6720773 magnetization
Broyden mixing:
rms(total) = 0.23851E-01 rms(broyden)= 0.23785E-01
rms(prec ) = 0.25862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
6.1671 5.9101 2.6791 1.5504 2.2704 2.0114 2.0114 1.0968 1.0968 0.8799
0.5361 0.6068 1.3283 1.3283 0.7519 0.7519 1.1349 1.1349 0.9868 0.9868
0.9929 0.9929 0.8032 0.7507 0.7507 0.2480 0.5442 0.5442 0.6648 0.6648
0.6441 0.6441 0.5831 0.5581 0.5581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.70419646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89273872
PAW double counting = 82358.35155383 -81961.75858794
entropy T*S EENTRO = 0.04760769
eigenvalues EBANDS = -5199.55486291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45791984 eV
energy without entropy = -846.50552753 energy(sigma->0) = -846.47378907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1342539E-02 (-0.2631048E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6726054 magnetization
Broyden mixing:
rms(total) = 0.16011E-01 rms(broyden)= 0.15977E-01
rms(prec ) = 0.18210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
5.9656 5.8137 2.6507 1.6412 2.1246 2.0672 2.0672 1.0634 1.0956 1.0956
1.3880 1.3880 0.5361 0.6070 0.7697 0.7697 1.1157 1.1157 1.0985 0.9548
0.9548 0.9515 0.7078 0.7078 0.8080 0.7479 0.7479 0.7061 0.7061 0.2480
0.5921 0.5921 0.5858 0.5858 0.5488 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.96781665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88789861
PAW double counting = 82350.75216959 -81954.16522643
entropy T*S EENTRO = 0.04234593
eigenvalues EBANDS = -5199.27646065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45926238 eV
energy without entropy = -846.50160832 energy(sigma->0) = -846.47337769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) :-0.1231615E-02 (-0.1612247E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6728782 magnetization
Broyden mixing:
rms(total) = 0.16860E-01 rms(broyden)= 0.16845E-01
rms(prec ) = 0.19114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
6.1294 4.7240 1.8873 2.5963 2.2992 2.2992 1.2622 1.0961 1.0961 1.6035
0.5361 0.6070 1.3527 1.3527 1.2033 1.2033 0.7665 0.7665 0.9416 0.9416
1.0081 1.0081 0.9338 0.9338 0.2480 0.5493 0.5493 0.7447 0.7447 0.8107
0.7520 0.7520 0.6818 0.6818 0.5977 0.5977 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78038.91579859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88514672
PAW double counting = 82343.43755216 -81946.85424163
entropy T*S EENTRO = 0.03913523
eigenvalues EBANDS = -5199.32011511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46049400 eV
energy without entropy = -846.49962923 energy(sigma->0) = -846.47353908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) :-0.2116660E-02 (-0.8325353E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6738425 magnetization
Broyden mixing:
rms(total) = 0.14832E-01 rms(broyden)= 0.14803E-01
rms(prec ) = 0.17719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
5.9151 2.5657 2.5657 2.6891 2.6891 2.3088 1.4059 1.7989 1.7989 1.8223
1.0980 1.0980 0.5361 0.6070 1.2121 1.2121 0.7612 0.7612 1.0059 1.0059
0.8106 0.8106 1.0219 1.0219 0.9331 0.9331 0.2480 0.5487 0.5487 0.7563
0.7563 0.7740 0.6715 0.6715 0.6225 0.6225 0.5947 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.65225083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88382381
PAW double counting = 82348.25850856 -81951.67298732
entropy T*S EENTRO = 0.03446924
eigenvalues EBANDS = -5198.58200136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46261066 eV
energy without entropy = -846.49707990 energy(sigma->0) = -846.47410041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) :-0.4135929E-02 (-0.3164319E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6742483 magnetization
Broyden mixing:
rms(total) = 0.18896E-01 rms(broyden)= 0.18874E-01
rms(prec ) = 0.23128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
5.6798 2.2347 2.2347 2.5338 2.5338 2.5109 1.4659 2.1500 2.1500 2.1404
1.0984 1.0984 0.5361 0.6070 0.7616 0.7616 1.1465 1.1465 1.0112 1.0112
0.8722 0.8722 1.0363 1.0363 0.9185 0.9185 0.5488 0.5488 0.2480 0.7890
0.7567 0.7567 0.7060 0.7060 0.5851 0.5851 0.6008 0.6015 0.6015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.36298211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87616822
PAW double counting = 82333.85189701 -81937.27094915
entropy T*S EENTRO = 0.03022049
eigenvalues EBANDS = -5197.85892828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46674659 eV
energy without entropy = -846.49696708 energy(sigma->0) = -846.47682009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.3340868E-02 (-0.4115819E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6751817 magnetization
Broyden mixing:
rms(total) = 0.23733E-01 rms(broyden)= 0.23726E-01
rms(prec ) = 0.29027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
5.7704 2.1336 2.1336 2.7305 2.7305 1.4825 2.4013 2.4013 2.0375 2.0375
1.0984 1.0984 0.5361 0.6070 0.7622 0.7622 1.0536 1.0536 1.1087 1.1087
1.0354 1.0354 0.8301 0.8301 0.8838 0.8838 0.7928 0.7602 0.7602 0.2480
0.7119 0.7119 0.5487 0.5487 0.6802 0.5848 0.5848 0.5471 0.4688 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.75424012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87089301
PAW double counting = 82330.02389938 -81933.44159243
entropy T*S EENTRO = 0.02859364
eigenvalues EBANDS = -5197.46546816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47008745 eV
energy without entropy = -846.49868109 energy(sigma->0) = -846.47961867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1628045E-02 (-0.2592710E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6753815 magnetization
Broyden mixing:
rms(total) = 0.27439E-01 rms(broyden)= 0.27437E-01
rms(prec ) = 0.33021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
5.9573 2.1740 2.1740 2.5932 2.5932 1.4777 2.4069 2.4069 2.0761 2.0761
1.0983 1.0983 0.5361 0.6070 0.7619 0.7619 1.0085 1.0085 1.1254 1.1254
1.0402 1.0402 0.1667 0.8343 0.8343 0.8867 0.8867 0.8022 0.7581 0.7581
0.2480 0.5487 0.5487 0.6970 0.6970 0.6859 0.5863 0.5863 0.5701 0.5496
0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.94437104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87117636
PAW double counting = 82327.80237769 -81931.22161899
entropy T*S EENTRO = 0.02807146
eigenvalues EBANDS = -5197.27517821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47171550 eV
energy without entropy = -846.49978696 energy(sigma->0) = -846.48107265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5704393E-03 (-0.3767345E-04)
number of electron 560.0000033 magnetization
augmentation part 41.6755805 magnetization
Broyden mixing:
rms(total) = 0.27763E-01 rms(broyden)= 0.27762E-01
rms(prec ) = 0.33105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
5.9360 2.8821 2.8821 2.1313 2.1313 2.4965 1.4847 2.1829 1.9833 1.9833
1.0984 1.0984 0.5361 0.6070 0.7619 0.7619 1.1202 1.1202 1.0173 1.0173
1.0389 1.0389 0.8979 0.8979 0.8337 0.8337 0.2545 0.2545 0.8034 0.7568
0.7568 0.7031 0.7031 0.6861 0.5487 0.5487 0.2480 0.5785 0.5838 0.5838
0.5546 0.5546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.88389556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87053654
PAW double counting = 82329.08933170 -81932.50743016
entropy T*S EENTRO = 0.02831888
eigenvalues EBANDS = -5197.33583368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47114506 eV
energy without entropy = -846.49946394 energy(sigma->0) = -846.48058469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.7695496E-03 (-0.1759570E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6755895 magnetization
Broyden mixing:
rms(total) = 0.28284E-01 rms(broyden)= 0.28284E-01
rms(prec ) = 0.33772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
6.0675 2.9187 2.9187 2.0284 2.0284 2.5253 1.4994 2.1388 1.9659 1.9659
1.0991 1.0991 0.5361 0.6070 0.6806 0.6806 0.7606 0.7606 1.0439 1.0439
1.1226 1.1226 1.0323 1.0323 0.8366 0.8366 0.9022 0.9022 0.7954 0.7580
0.7580 0.2480 0.5488 0.5488 0.6716 0.6716 0.6668 0.5970 0.5970 0.5812
0.5659 0.5659 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.94660526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87051452
PAW double counting = 82326.90023120 -81930.31888239
entropy T*S EENTRO = 0.02804316
eigenvalues EBANDS = -5197.27304306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47191461 eV
energy without entropy = -846.49995777 energy(sigma->0) = -846.48126233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) :-0.5260064E-03 (-0.6140154E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6756036 magnetization
Broyden mixing:
rms(total) = 0.29121E-01 rms(broyden)= 0.29121E-01
rms(prec ) = 0.34698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
6.0150 2.8896 2.8896 1.8965 1.8965 2.5752 1.5099 2.2473 2.0625 2.0625
1.1038 1.1038 1.0161 1.0161 0.5361 0.6070 0.7594 0.7594 1.0702 1.0702
1.0805 1.0805 1.0374 1.0374 0.8086 0.8086 0.9088 0.9088 0.8299 0.7586
0.7586 0.7182 0.7182 0.2480 0.5490 0.5490 0.5853 0.5853 0.6242 0.5669
0.5177 0.5177 0.4295 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.03075404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87085374
PAW double counting = 82327.00498886 -81930.42434567
entropy T*S EENTRO = 0.02780166
eigenvalues EBANDS = -5197.18881240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47244062 eV
energy without entropy = -846.50024228 energy(sigma->0) = -846.48170784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) :-0.1877512E-02 (-0.2625573E-04)
number of electron 560.0000033 magnetization
augmentation part 41.6757334 magnetization
Broyden mixing:
rms(total) = 0.31354E-01 rms(broyden)= 0.31353E-01
rms(prec ) = 0.37239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
5.2640 4.4048 4.4048 3.8321 1.5960 1.7123 1.7123 2.0946 1.9934 1.9934
0.6417 1.0947 1.0947 0.7829 0.7829 1.2952 1.2952 0.5370 0.5370 1.0129
1.0129 0.8542 0.8542 0.6129 0.6129 0.8680 0.8680 0.2747 0.2747 0.7245
0.7245 0.2388 0.5487 0.5487 0.6130 0.6130 0.4224 0.5562 0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.21765442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87150779
PAW double counting = 82326.84343314 -81930.26451980
entropy T*S EENTRO = 0.02715400
eigenvalues EBANDS = -5197.00206606
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47431813 eV
energy without entropy = -846.50147213 energy(sigma->0) = -846.48336946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.2780074E-02 (-0.5863581E-04)
number of electron 560.0000033 magnetization
augmentation part 41.6755731 magnetization
Broyden mixing:
rms(total) = 0.34236E-01 rms(broyden)= 0.34235E-01
rms(prec ) = 0.40697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
5.2347 4.8620 3.8470 3.8470 1.8150 1.8150 1.2590 1.2590 2.1144 1.9852
1.9852 0.5620 0.6420 0.6420 1.0287 1.0287 1.4007 1.2814 1.0064 1.0064
0.0587 0.5405 0.5405 0.8593 0.8593 0.5828 0.5828 0.8752 0.8752 0.6510
0.6510 0.7334 0.7334 0.3167 0.3167 0.6175 0.6175 0.4251 0.5792 0.5339
0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.53170923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87595675
PAW double counting = 82331.48335074 -81934.90410899
entropy T*S EENTRO = 0.02649333
eigenvalues EBANDS = -5196.69490802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47709820 eV
energy without entropy = -846.50359153 energy(sigma->0) = -846.48592931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3654999E-04 (-0.5497075E-04)
number of electron 560.0000033 magnetization
augmentation part 41.6751083 magnetization
Broyden mixing:
rms(total) = 0.36005E-01 rms(broyden)= 0.36005E-01
rms(prec ) = 0.42424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
5.2945 4.6219 3.9677 3.9677 1.8636 1.8636 1.2633 1.2633 2.0717 2.0017
2.0017 0.5644 1.4525 0.6061 0.6061 1.0289 1.0289 1.2609 1.0082 1.0082
0.5448 0.5448 0.8554 0.8554 0.0616 0.0616 0.8752 0.8752 0.5812 0.5812
0.6553 0.6553 0.7389 0.7389 0.6156 0.6156 0.3084 0.3084 0.4193 0.5876
0.5327 0.5327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.53160958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87601017
PAW double counting = 82331.57217219 -81934.99292656
entropy T*S EENTRO = 0.02650004
eigenvalues EBANDS = -5196.69510823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47713475 eV
energy without entropy = -846.50363479 energy(sigma->0) = -846.48596810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1136589E-03 (-0.4989518E-06)
number of electron 560.0000033 magnetization
augmentation part 41.6751045 magnetization
Broyden mixing:
rms(total) = 0.35945E-01 rms(broyden)= 0.35945E-01
rms(prec ) = 0.42343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
5.4817 4.6181 3.9848 3.9848 1.8507 1.8507 1.2511 1.2511 2.0229 2.0229
2.0446 0.5645 1.4531 0.6670 0.6670 1.0105 1.0105 1.2608 1.0332 1.0332
0.5397 0.5397 0.1139 0.1139 0.8493 0.8493 0.0383 0.8760 0.8760 0.5798
0.5798 0.6528 0.6528 0.7409 0.7409 0.3067 0.3067 0.6148 0.6148 0.4225
0.5795 0.5367 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.52255434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87583555
PAW double counting = 82331.49483324 -81934.91558066
entropy T*S EENTRO = 0.02652267
eigenvalues EBANDS = -5196.70390478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47702109 eV
energy without entropy = -846.50354376 energy(sigma->0) = -846.48586198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) : 0.7823463E-03 (-0.1800375E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6751464 magnetization
Broyden mixing:
rms(total) = 0.35190E-01 rms(broyden)= 0.35190E-01
rms(prec ) = 0.41471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
6.1585 5.5068 4.1797 3.5111 1.8573 1.8573 1.2734 1.2734 1.8868 1.8868
1.7843 0.6688 0.8532 0.8532 1.3964 1.0787 1.0787 1.2689 0.3276 0.9239
0.9239 0.3466 0.3466 0.9023 0.9023 0.9060 0.9060 0.4885 0.4885 0.6122
0.6122 0.7291 0.7291 0.6831 0.6831 0.1893 0.6385 0.6385 0.3327 0.3327
0.6404 0.5827 0.5101 0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.44029064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87431156
PAW double counting = 82330.88195310 -81934.30236737
entropy T*S EENTRO = 0.02669736
eigenvalues EBANDS = -5196.78436998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47623875 eV
energy without entropy = -846.50293610 energy(sigma->0) = -846.48513787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) : 0.4313635E-02 (-0.1067572E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6757993 magnetization
Broyden mixing:
rms(total) = 0.29941E-01 rms(broyden)= 0.29940E-01
rms(prec ) = 0.35539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
5.2010 5.2010 2.7745 2.7745 1.4548 1.7609 1.7609 2.4943 1.9999 1.9999
1.7045 0.6319 0.6319 1.1587 1.1587 0.9286 0.9286 0.2917 1.0592 1.0592
0.1251 0.5341 0.5341 0.6993 0.6993 0.2830 0.2830 0.2539 0.4287 0.4287
0.8263 0.8263 0.7302 0.7302 0.7172 0.7172 0.3633 0.5573 0.5573 0.5782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78041.08557334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86651041
PAW double counting = 82333.15045878 -81936.56507351
entropy T*S EENTRO = 0.02802378
eigenvalues EBANDS = -5197.13409845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47192511 eV
energy without entropy = -846.49994889 energy(sigma->0) = -846.48126637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.3465036E-02 (-0.2380139E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6766005 magnetization
Broyden mixing:
rms(total) = 0.23688E-01 rms(broyden)= 0.23683E-01
rms(prec ) = 0.28594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
5.1611 5.1611 2.7436 2.7436 1.4424 2.4936 1.7515 1.7515 1.9070 1.9070
1.8589 0.6442 0.6442 1.1586 1.1586 0.3790 0.8906 0.8906 1.0619 1.0619
0.1479 0.1479 0.7344 0.7344 0.3912 0.3912 0.5716 0.5716 0.1557 0.7854
0.7854 0.8042 0.8042 0.4367 0.4367 0.6652 0.6652 0.3921 0.6104 0.5714
0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.91468164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86332973
PAW double counting = 82341.85703074 -81945.26410008
entropy T*S EENTRO = 0.02980906
eigenvalues EBANDS = -5197.30767511
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46846008 eV
energy without entropy = -846.49826914 energy(sigma->0) = -846.47839643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1116338E-04 (-0.1830252E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6768378 magnetization
Broyden mixing:
rms(total) = 0.21449E-01 rms(broyden)= 0.21447E-01
rms(prec ) = 0.26361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
5.1628 5.1628 2.7439 2.7439 2.4651 1.7503 1.7503 1.2199 1.9059 1.9059
1.8647 0.6044 0.6120 0.6120 1.1687 1.1687 0.8728 0.8728 1.0611 1.0611
0.1799 0.1799 0.0719 0.7347 0.7347 0.5660 0.5660 0.4076 0.4076 0.8304
0.8304 0.7545 0.7545 0.1994 0.6705 0.6705 0.4385 0.4385 0.6032 0.5711
0.5711 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.88895562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86296838
PAW double counting = 82341.72380260 -81945.13074732
entropy T*S EENTRO = 0.02991783
eigenvalues EBANDS = -5197.33326201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46844891 eV
energy without entropy = -846.49836674 energy(sigma->0) = -846.47842152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) : 0.1023280E-04 (-0.2835636E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6768913 magnetization
Broyden mixing:
rms(total) = 0.21378E-01 rms(broyden)= 0.21378E-01
rms(prec ) = 0.26301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
5.1568 5.1568 2.8777 2.8777 1.7362 1.7362 2.4420 0.9275 0.9275 1.9022
1.9022 1.8733 0.6248 0.6248 1.1731 1.1731 0.8727 0.8727 1.0612 1.0612
0.2724 0.2724 0.0881 0.7272 0.7272 0.4042 0.4042 0.5359 0.5359 0.0688
0.8601 0.8601 0.7166 0.7166 0.7068 0.7068 0.2149 0.4584 0.4584 0.6144
0.5582 0.5582 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.88807127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86267330
PAW double counting = 82341.64567074 -81945.05252214
entropy T*S EENTRO = 0.02992792
eigenvalues EBANDS = -5197.33394445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46843868 eV
energy without entropy = -846.49836660 energy(sigma->0) = -846.47841465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.3019824E-03 (-0.1011024E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6768761 magnetization
Broyden mixing:
rms(total) = 0.21133E-01 rms(broyden)= 0.21133E-01
rms(prec ) = 0.25983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
5.1251 5.1251 2.2422 2.2422 2.5402 2.5402 2.4141 1.7229 1.7229 1.9389
1.9389 1.7846 0.8838 0.8838 1.0822 1.0822 1.1192 1.1192 0.1838 0.2143
0.2143 0.4881 0.4881 0.8425 0.8425 0.5505 0.5505 0.8229 0.8229 0.6298
0.6298 0.8089 0.8089 0.6828 0.6828 0.3882 0.3882 0.6682 0.2495 0.5499
0.5499 0.4440 0.4440 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.84303015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86243451
PAW double counting = 82341.62131222 -81945.02848878
entropy T*S EENTRO = 0.03012263
eigenvalues EBANDS = -5197.37831435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46813670 eV
energy without entropy = -846.49825932 energy(sigma->0) = -846.47817757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 3975
total energy-change (2. order) : 0.1856595E-02 (-0.5889744E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6765098 magnetization
Broyden mixing:
rms(total) = 0.21751E-01 rms(broyden)= 0.21749E-01
rms(prec ) = 0.25727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0462
3.1558 3.1558 2.4172 2.4172 2.7068 1.8608 1.8608 1.4134 1.4134 0.8701
1.4367 1.0816 1.0816 1.3123 1.3123 1.0925 1.0925 0.1712 0.1712 0.4280
0.4280 0.8091 0.8091 0.3999 0.3999 0.5976 0.5976 0.8834 0.7838 0.7838
0.6633 0.6633 0.4019 0.4019 0.2030 0.6864 0.6587 0.3635 0.4320 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.46585878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86539348
PAW double counting = 82340.98814358 -81944.40112388
entropy T*S EENTRO = 0.03133432
eigenvalues EBANDS = -5197.75199604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46628010 eV
energy without entropy = -846.49761442 energy(sigma->0) = -846.47672487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1379293E-02 (-0.6599716E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6763905 magnetization
Broyden mixing:
rms(total) = 0.22475E-01 rms(broyden)= 0.22472E-01
rms(prec ) = 0.25744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
3.1693 3.1693 2.1383 2.1383 2.6738 1.2188 1.2188 1.8656 1.8656 0.9763
0.9763 1.4733 1.4733 1.0382 1.0382 1.2911 1.2911 0.2881 0.2087 0.2087
1.1434 0.4260 0.4260 0.6527 0.6527 0.7685 0.7685 0.4850 0.4850 0.9015
0.2251 0.2251 0.7607 0.7607 0.6309 0.6309 0.3220 0.3220 0.3898 0.6161
0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.22583981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86622443
PAW double counting = 82343.60052026 -81947.01399162
entropy T*S EENTRO = 0.03262238
eigenvalues EBANDS = -5197.99226368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46490081 eV
energy without entropy = -846.49752319 energy(sigma->0) = -846.47577494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4892057E-03 (-0.6491121E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6768586 magnetization
Broyden mixing:
rms(total) = 0.20429E-01 rms(broyden)= 0.20428E-01
rms(prec ) = 0.23507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
3.2225 3.2225 2.0521 2.0521 2.6921 1.3884 1.3884 1.8761 1.8761 1.4812
1.4812 0.9016 0.9016 1.0483 1.0483 1.2920 1.2920 0.3212 0.3212 1.1322
0.1143 0.0737 0.4146 0.4146 0.6449 0.6449 0.7589 0.7589 0.5349 0.5349
0.9162 0.1743 0.3249 0.3249 0.7686 0.7686 0.6450 0.6450 0.3145 0.4469
0.6054 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.18030441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86644649
PAW double counting = 82346.04947600 -81949.46213170
entropy T*S EENTRO = 0.03314914
eigenvalues EBANDS = -5198.03887434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46441160 eV
energy without entropy = -846.49756074 energy(sigma->0) = -846.47546132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2334187E-04 (-0.1459503E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6767072 magnetization
Broyden mixing:
rms(total) = 0.19644E-01 rms(broyden)= 0.19644E-01
rms(prec ) = 0.22812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
3.1837 3.1837 2.0189 2.0189 2.6961 1.3792 1.3792 1.7756 1.7756 1.0067
1.0067 1.4346 1.4346 1.4264 1.4264 1.0478 1.0478 0.3131 0.3131 1.0840
0.1694 0.1694 0.7584 0.7584 0.4261 0.4261 0.6303 0.6303 0.9182 0.5213
0.5213 0.7643 0.7643 0.6552 0.6552 0.7142 0.1901 0.1901 0.6219 0.2989
0.2989 0.3255 0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.18244389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86623894
PAW double counting = 82346.04564655 -81949.45829476
entropy T*S EENTRO = 0.03312322
eigenvalues EBANDS = -5198.03653223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46443495 eV
energy without entropy = -846.49755816 energy(sigma->0) = -846.47547602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.8409057E-04 (-0.1211916E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6767297 magnetization
Broyden mixing:
rms(total) = 0.19553E-01 rms(broyden)= 0.19553E-01
rms(prec ) = 0.22703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
3.3046 3.3046 2.0066 2.0066 2.6088 1.3660 1.3660 1.8515 1.8515 1.6342
1.6342 1.2565 1.2565 0.5948 0.5948 1.4782 0.6878 0.6878 1.0548 1.0548
1.2207 0.1718 0.1718 1.0345 1.0345 0.4055 0.4055 0.6219 0.6219 0.3920
0.3920 0.7237 0.7237 0.1830 0.6657 0.6657 0.7739 0.7739 0.7652 0.2802
0.5804 0.5804 0.4976 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.18733774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86594778
PAW double counting = 82346.64499948 -81950.05708483
entropy T*S EENTRO = 0.03322551
eigenvalues EBANDS = -5198.03192828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46435085 eV
energy without entropy = -846.49757636 energy(sigma->0) = -846.47542602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 4236
total energy-change (2. order) : 0.2264312E-02 (-0.6838875E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6767733 magnetization
Broyden mixing:
rms(total) = 0.18380E-01 rms(broyden)= 0.18369E-01
rms(prec ) = 0.20914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
3.0175 3.0175 2.0282 2.0282 2.3881 1.2764 1.2764 2.0730 2.0730 1.2513
1.2513 0.5562 1.4584 1.1085 1.1085 0.3902 0.3902 0.1540 0.5050 0.5050
1.0284 1.0284 0.3288 0.3288 0.5413 0.5413 0.6387 0.6387 0.7407 0.7407
0.9754 0.7600 0.7600 0.1491 0.7972 0.3211 0.4310 0.4310 0.6322 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.87719705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86315224
PAW double counting = 82349.77848203 -81953.18098661
entropy T*S EENTRO = 0.03698616
eigenvalues EBANDS = -5198.35035054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46208654 eV
energy without entropy = -846.49907270 energy(sigma->0) = -846.47441526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) : 0.1570232E-02 (-0.1351525E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6761092 magnetization
Broyden mixing:
rms(total) = 0.19146E-01 rms(broyden)= 0.19131E-01
rms(prec ) = 0.21407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
3.0921 3.0921 2.1594 2.1594 1.2974 1.2974 2.4059 2.1922 2.1922 0.5768
1.1811 1.1811 1.2693 1.2693 1.4582 0.2505 0.3000 0.3000 0.3618 0.3618
0.6143 0.6143 0.8171 0.8171 0.9973 0.9973 0.6972 0.6972 0.9507 0.7619
0.7619 0.8458 0.2467 0.2467 0.1278 0.3029 0.6380 0.4314 0.4314 0.5374
0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.50755686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86604812
PAW double counting = 82349.79597171 -81953.19522175
entropy T*S EENTRO = 0.04140379
eigenvalues EBANDS = -5198.72898854
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46051631 eV
energy without entropy = -846.50192010 energy(sigma->0) = -846.47431757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.7094300E-03 (-0.1049478E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6761798 magnetization
Broyden mixing:
rms(total) = 0.19566E-01 rms(broyden)= 0.19560E-01
rms(prec ) = 0.21842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0134
3.3231 3.3231 2.1881 2.1881 2.4088 2.1989 2.1989 1.3756 1.3756 1.2395
1.2395 1.4601 0.5644 1.1153 1.1153 0.4811 0.4811 1.0176 1.0176 0.6266
0.6266 0.8002 0.8002 0.7346 0.7346 0.8017 0.8017 0.4233 0.4233 0.0854
0.8778 0.8407 0.0415 0.2151 0.2151 0.6445 0.3312 0.3312 0.5193 0.5193
0.4293 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.26636067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86514432
PAW double counting = 82348.14862753 -81951.54646464
entropy T*S EENTRO = 0.04432003
eigenvalues EBANDS = -5198.97290068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45980688 eV
energy without entropy = -846.50412691 energy(sigma->0) = -846.47458023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4679821E-03 (-0.3904722E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6762437 magnetization
Broyden mixing:
rms(total) = 0.19705E-01 rms(broyden)= 0.19702E-01
rms(prec ) = 0.22155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
3.1703 3.1703 2.2383 2.2383 1.4777 1.4777 2.4360 2.1766 2.1766 1.2689
1.2689 1.4702 0.5243 0.5613 0.5613 1.1027 1.1027 1.0240 1.0240 0.4773
0.4773 0.8009 0.8009 0.8277 0.8277 0.7334 0.7334 0.5876 0.5876 0.0513
0.1970 0.1970 0.8565 0.8565 0.3839 0.3839 0.6432 0.2303 0.2303 0.5322
0.5322 0.4224 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.13847517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86409396
PAW double counting = 82347.74110206 -81951.13834262
entropy T*S EENTRO = 0.04644413
eigenvalues EBANDS = -5199.10198848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45933890 eV
energy without entropy = -846.50578303 energy(sigma->0) = -846.47482028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1378638E-03 (-0.1122569E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6760841 magnetization
Broyden mixing:
rms(total) = 0.19476E-01 rms(broyden)= 0.19475E-01
rms(prec ) = 0.22030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.9451 2.9451 2.1988 2.1988 1.5689 1.5689 2.4617 2.2144 2.2144 1.2664
1.2664 1.4747 0.5873 0.5981 0.5981 1.0977 1.0977 1.0525 1.0525 0.4952
0.4952 0.0449 0.2224 0.2224 0.7965 0.7965 0.8243 0.8243 0.7331 0.7331
0.5892 0.5892 0.8476 0.8476 0.1348 0.3969 0.3969 0.2499 0.2499 0.6429
0.5267 0.5267 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.10080185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86384888
PAW double counting = 82347.29613604 -81950.69309755
entropy T*S EENTRO = 0.04701109
eigenvalues EBANDS = -5199.14012487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45920104 eV
energy without entropy = -846.50621212 energy(sigma->0) = -846.47487140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.7137578E-04 (-0.7127317E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6761270 magnetization
Broyden mixing:
rms(total) = 0.19549E-01 rms(broyden)= 0.19549E-01
rms(prec ) = 0.22138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.7898 2.7898 2.4981 2.4981 2.4284 0.8744 0.8744 1.7746 1.5823 1.5823
0.8701 0.8701 1.4302 1.3242 0.3048 0.7973 0.7973 0.8693 0.8693 0.9921
0.9921 0.9139 0.9139 0.5041 0.5041 0.1615 0.5312 0.5312 0.2246 0.2246
0.7444 0.0208 0.6452 0.5757 0.2943 0.2943 0.4361 0.3055 0.3055 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.08550585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86371720
PAW double counting = 82347.11471023 -81950.51168096
entropy T*S EENTRO = 0.04727541
eigenvalues EBANDS = -5199.15547291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45912966 eV
energy without entropy = -846.50640507 energy(sigma->0) = -846.47488813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4009872E-04 (-0.1930380E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6760312 magnetization
Broyden mixing:
rms(total) = 0.19567E-01 rms(broyden)= 0.19566E-01
rms(prec ) = 0.22077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
2.7617 2.7617 2.6188 2.4659 2.4659 1.7147 1.7147 1.5602 1.5602 0.8635
0.8635 0.8712 0.8712 1.3342 0.3310 1.0365 1.0365 0.8067 0.8067 0.8725
0.8725 0.5530 0.5530 0.4833 0.4833 0.1313 0.2302 0.2302 0.8744 0.8744
0.0556 0.3071 0.3071 0.2346 0.6668 0.6668 0.3218 0.3688 0.5320 0.5049
0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.22920253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86408469
PAW double counting = 82350.68106191 -81954.07953817
entropy T*S EENTRO = 0.04666907
eigenvalues EBANDS = -5199.01007196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45916976 eV
energy without entropy = -846.50583883 energy(sigma->0) = -846.47472612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.3845225E-03 (-0.2582021E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6760234 magnetization
Broyden mixing:
rms(total) = 0.18306E-01 rms(broyden)= 0.18304E-01
rms(prec ) = 0.20636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.5253 2.5253 2.5488 2.4432 2.4432 1.7799 1.7799 1.5263 1.5263 0.9989
0.9989 1.5420 0.5759 0.5759 0.6749 0.6749 0.9170 0.9170 1.0693 1.0693
0.5570 0.5570 0.8889 0.8889 0.6783 0.6783 0.8291 0.8291 0.4780 0.4780
0.0882 0.0882 0.6749 0.6749 0.1024 0.3074 0.3074 0.5718 0.4782 0.2709
0.3253 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.39893333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86484157
PAW double counting = 82351.42922710 -81954.82647669
entropy T*S EENTRO = 0.04488964
eigenvalues EBANDS = -5198.84092980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45955428 eV
energy without entropy = -846.50444392 energy(sigma->0) = -846.47451750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) :-0.5624443E-03 (-0.1081949E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6756583 magnetization
Broyden mixing:
rms(total) = 0.18169E-01 rms(broyden)= 0.18166E-01
rms(prec ) = 0.20289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.4681 2.4681 2.4949 2.4949 2.4605 1.1160 1.1160 1.8479 1.8479 1.6913
1.6913 0.7452 0.6112 1.5204 0.6634 0.6634 0.9261 0.9261 0.7343 0.7343
0.9887 0.9887 0.9263 0.9263 0.8478 0.8478 0.3523 0.3523 0.1129 0.1129
0.5424 0.5424 0.8470 0.0759 0.3318 0.3318 0.6326 0.4968 0.4968 0.5161
0.2434 0.3699 0.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.55880686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86779325
PAW double counting = 82352.43710599 -81955.83178020
entropy T*S EENTRO = 0.04250546
eigenvalues EBANDS = -5198.68476158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46011673 eV
energy without entropy = -846.50262219 energy(sigma->0) = -846.47428521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2367903E-03 (-0.2468343E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6755934 magnetization
Broyden mixing:
rms(total) = 0.19744E-01 rms(broyden)= 0.19743E-01
rms(prec ) = 0.21792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
2.4021 2.4021 2.5062 2.5062 2.4526 1.0233 1.0233 1.8859 1.8859 1.6991
1.6991 0.9741 0.9741 1.5209 0.5183 0.6937 0.6937 0.9520 0.9520 0.7776
0.7776 0.9509 0.9509 0.9672 0.9672 0.8066 0.8066 0.1020 0.1483 0.1483
0.4471 0.4471 0.8319 0.0746 0.6042 0.6042 0.2819 0.2819 0.5902 0.5902
0.2799 0.2799 0.3710 0.4130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.58251686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86818924
PAW double counting = 82353.55861472 -81956.94822903
entropy T*S EENTRO = 0.04184498
eigenvalues EBANDS = -5198.66608377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46035352 eV
energy without entropy = -846.50219849 energy(sigma->0) = -846.47430184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1115020E-03 (-0.2599422E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6757901 magnetization
Broyden mixing:
rms(total) = 0.20093E-01 rms(broyden)= 0.20093E-01
rms(prec ) = 0.22108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
1.3239 2.5306 2.4346 2.2359 2.2359 2.1878 2.1878 1.4850 1.4850 1.4650
1.4650 0.6692 0.6692 0.7647 0.7647 1.2592 1.2592 0.2364 0.8174 0.8174
0.9177 0.9177 0.8570 0.8570 0.1007 0.7756 0.6271 0.6271 0.0185 0.3648
0.3648 0.3414 0.3414 0.1880 0.1880 0.4757 0.4757 0.3080 0.4911 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.56607616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86736823
PAW double counting = 82353.44418669 -81956.83270688
entropy T*S EENTRO = 0.04152978
eigenvalues EBANDS = -5198.68259391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46046502 eV
energy without entropy = -846.50199479 energy(sigma->0) = -846.47430828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.4865489E-03 (-0.6416911E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6758842 magnetization
Broyden mixing:
rms(total) = 0.18126E-01 rms(broyden)= 0.18125E-01
rms(prec ) = 0.20149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
2.6084 2.6084 2.5923 2.4455 2.3707 1.7540 1.7540 0.9165 1.8011 1.5384
1.5384 0.5721 0.5721 0.7568 0.7568 1.2559 1.2559 0.8525 0.8525 0.9290
0.9290 0.9053 0.9053 0.1552 0.1552 0.7765 0.6239 0.6239 0.3878 0.3878
0.0316 0.3050 0.3050 0.5672 0.5672 0.4786 0.4786 0.1689 0.2221 0.3428
0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.76777203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86734739
PAW double counting = 82351.58406939 -81954.97910275
entropy T*S EENTRO = 0.03971477
eigenvalues EBANDS = -5198.47303557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46095157 eV
energy without entropy = -846.50066633 energy(sigma->0) = -846.47418982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) : 0.4114207E-03 (-0.4090094E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6758559 magnetization
Broyden mixing:
rms(total) = 0.18210E-01 rms(broyden)= 0.18209E-01
rms(prec ) = 0.20361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.7760 2.7760 2.5752 2.4450 2.2213 1.8081 1.8081 1.7599 1.7599 1.6054
1.6054 1.3340 1.3340 0.6082 0.7422 0.7422 0.5987 0.5987 0.9425 0.9425
0.9883 0.9883 0.7971 0.7971 0.7424 0.7424 0.6106 0.6106 0.1203 0.1203
0.4030 0.4030 0.0334 0.3256 0.3256 0.1570 0.2008 0.3135 0.5199 0.5199
0.4444 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.74564881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86738824
PAW double counting = 82351.92220638 -81955.31723459
entropy T*S EENTRO = 0.04143949
eigenvalues EBANDS = -5198.49651808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46054015 eV
energy without entropy = -846.50197964 energy(sigma->0) = -846.47435331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1617894E-03 (-0.1381607E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6756645 magnetization
Broyden mixing:
rms(total) = 0.15525E-01 rms(broyden)= 0.15525E-01
rms(prec ) = 0.17842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
2.6329 2.4682 2.4682 2.4456 2.2274 2.0935 2.0935 1.8562 1.8562 0.6855
1.6300 1.6300 1.3587 1.3587 0.6974 0.6974 0.7225 0.7225 0.9855 0.8881
0.8881 0.7102 0.7102 0.8716 0.8716 0.1199 0.1199 0.0429 0.3426 0.3426
0.1067 0.5327 0.5327 0.3573 0.3573 0.7338 0.6502 0.6502 0.2808 0.3848
0.3848 0.3887 0.5946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.96062816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86927953
PAW double counting = 82352.02730045 -81955.42451307
entropy T*S EENTRO = 0.04090328
eigenvalues EBANDS = -5198.28087120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46070194 eV
energy without entropy = -846.50160522 energy(sigma->0) = -846.47433636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1066086E-03 (-0.1071820E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6753717 magnetization
Broyden mixing:
rms(total) = 0.14888E-01 rms(broyden)= 0.14888E-01
rms(prec ) = 0.17299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.7989 2.4981 2.3971 2.3971 1.7994 1.7994 2.0156 2.0156 1.8651 1.7298
1.7298 0.6542 0.7464 0.7464 1.3673 1.3673 0.8543 0.8543 0.3370 0.3370
0.1446 0.8890 0.8890 0.9933 0.6900 0.6900 0.8731 0.8731 0.4331 0.4331
0.0548 0.0734 0.3358 0.3358 0.5570 0.5570 0.7694 0.6050 0.6050 0.2636
0.3521 0.3521 0.3743 0.6002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.06250739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87106818
PAW double counting = 82354.69844426 -81958.09864289
entropy T*S EENTRO = 0.04143987
eigenvalues EBANDS = -5198.17822459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46059533 eV
energy without entropy = -846.50203520 energy(sigma->0) = -846.47440862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.8964137E-04 (-0.3329073E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6753727 magnetization
Broyden mixing:
rms(total) = 0.15367E-01 rms(broyden)= 0.15367E-01
rms(prec ) = 0.17687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.6472 2.4536 2.3169 2.2009 2.2009 1.0277 1.8331 1.5299 1.5299 0.7688
0.7688 1.3734 1.3734 0.3268 0.5991 0.5991 0.8914 0.8914 0.8177 0.8177
1.1852 0.9171 0.9171 0.8968 0.8968 0.6816 0.6816 0.4629 0.4629 0.0341
0.3216 0.3216 0.1384 0.1906 0.1906 0.6896 0.5969 0.4849 0.4849 0.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.99485881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87041055
PAW double counting = 82353.17783104 -81956.57713347
entropy T*S EENTRO = 0.04092294
eigenvalues EBANDS = -5198.24568444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46068497 eV
energy without entropy = -846.50160791 energy(sigma->0) = -846.47432595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) : 0.4271310E-02 (-0.9068192E-05)
number of electron 560.0000031 magnetization
augmentation part 41.6747586 magnetization
Broyden mixing:
rms(total) = 0.29632E-01 rms(broyden)= 0.29537E-01
rms(prec ) = 0.34604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
2.6634 2.6634 1.2753 2.4259 2.1920 2.1920 2.0933 2.0933 1.5393 1.5393
0.9857 0.9857 1.4718 1.2243 1.2243 0.5701 0.5701 1.0715 1.0715 0.5677
0.5677 0.8526 0.8526 0.6877 0.6877 0.0535 0.0535 0.4264 0.4264 0.2621
0.2621 0.2754 0.2754 0.7449 0.7449 0.6337 0.5157 0.5157 0.2296 0.2296
0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.27231207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87084240
PAW double counting = 82355.44809029 -81958.84361627
entropy T*S EENTRO = 0.06044615
eigenvalues EBANDS = -5198.98769137
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45641366 eV
energy without entropy = -846.51685980 energy(sigma->0) = -846.47656237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.2950954E-02 ( 0.6921455E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6752840 magnetization
Broyden mixing:
rms(total) = 0.16717E-01 rms(broyden)= 0.16652E-01
rms(prec ) = 0.19106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
2.9170 2.9170 2.4265 2.1905 2.1905 2.1055 2.1055 1.6502 1.6502 0.6457
0.9731 0.9731 1.4916 1.3041 1.3041 0.9291 0.9291 0.4007 0.4007 1.0834
1.0834 0.9190 0.9190 0.3995 0.3995 0.7769 0.6511 0.6511 0.5541 0.5541
0.6437 0.6437 0.5522 0.0252 0.3227 0.3227 0.2570 0.2570 0.1402 0.2167
0.3870 0.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.64090022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87059595
PAW double counting = 82353.53850435 -81956.93693072
entropy T*S EENTRO = 0.04468249
eigenvalues EBANDS = -5198.60314369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45936461 eV
energy without entropy = -846.50404710 energy(sigma->0) = -846.47425878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) :-0.1426330E-02 (-0.4133059E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6753099 magnetization
Broyden mixing:
rms(total) = 0.15033E-01 rms(broyden)= 0.15007E-01
rms(prec ) = 0.17271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
2.9274 2.9274 2.4441 2.3438 2.1609 2.1609 1.9084 1.9084 0.6875 0.8436
0.8436 1.6159 1.6159 0.7643 0.7643 0.9444 0.9444 1.3546 1.3546 1.1088
1.1088 0.8928 0.8928 0.6251 0.6251 0.6558 0.6558 0.8165 0.7593 0.2165
0.2165 0.3965 0.3965 0.0363 0.0831 0.2993 0.2993 0.4969 0.4969 0.5656
0.2096 0.3879 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.82170903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87184715
PAW double counting = 82349.79181943 -81953.19406155
entropy T*S EENTRO = 0.03990919
eigenvalues EBANDS = -5198.41642337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46079094 eV
energy without entropy = -846.50070014 energy(sigma->0) = -846.47409401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.5160384E-03 (-0.2068531E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6753651 magnetization
Broyden mixing:
rms(total) = 0.14104E-01 rms(broyden)= 0.14100E-01
rms(prec ) = 0.16563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
2.8723 2.8723 2.5336 2.3166 2.1967 2.1967 2.0220 2.0220 0.9842 1.7274
1.0688 1.0688 1.4036 1.4036 1.0276 1.0276 1.2822 1.1489 1.1489 0.2737
0.2737 0.9621 0.9621 0.7908 0.7908 0.4630 0.4630 0.6612 0.6612 0.7676
0.4675 0.4675 0.0210 0.3206 0.3206 0.2138 0.2138 0.6791 0.1962 0.2082
0.5330 0.5330 0.3108 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.85332691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87234913
PAW double counting = 82347.23894238 -81950.64370840
entropy T*S EENTRO = 0.03875804
eigenvalues EBANDS = -5198.38214844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46130698 eV
energy without entropy = -846.50006502 energy(sigma->0) = -846.47422633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.1052411E-03 (-0.5922050E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6754695 magnetization
Broyden mixing:
rms(total) = 0.14192E-01 rms(broyden)= 0.14192E-01
rms(prec ) = 0.16680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
1.2181 1.4494 1.4494 2.4882 2.4882 2.3557 2.3557 2.1901 2.0249 1.9148
1.9148 1.8003 0.5980 1.1231 1.1231 1.1414 1.1414 0.5732 0.5732 0.8851
0.8851 0.6421 0.6421 0.8382 0.3750 0.3750 0.7060 0.6423 0.6423 0.6200
0.5000 0.5000 0.0383 0.0383 0.3070 0.3070 0.1327 0.4043 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.79848212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87093100
PAW double counting = 82346.24915914 -81949.65531829
entropy T*S EENTRO = 0.03925103
eigenvalues EBANDS = -5198.43456972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46120174 eV
energy without entropy = -846.50045277 energy(sigma->0) = -846.47428541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.5666306E-04 (-0.3384295E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6752886 magnetization
Broyden mixing:
rms(total) = 0.14245E-01 rms(broyden)= 0.14245E-01
rms(prec ) = 0.16742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
1.2102 1.4907 1.4907 2.3830 2.3830 2.4203 2.4203 2.2833 2.0349 1.8603
1.7755 1.7755 0.6000 1.3422 1.3422 1.0219 1.0219 0.7055 0.7055 0.4041
0.4041 0.8765 0.8765 0.8404 0.8404 0.4513 0.4513 0.0182 0.1008 0.1008
0.3153 0.3153 0.2366 0.2366 0.5693 0.5693 0.6094 0.6094 0.6097 0.6097
0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.82201990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87353027
PAW double counting = 82344.04848855 -81947.45666642
entropy T*S EENTRO = 0.03927762
eigenvalues EBANDS = -5198.41169575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46125840 eV
energy without entropy = -846.50053603 energy(sigma->0) = -846.47435094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.2683554E-04 (-0.2569231E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751942 magnetization
Broyden mixing:
rms(total) = 0.13986E-01 rms(broyden)= 0.13986E-01
rms(prec ) = 0.16535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9920
1.0207 2.2370 2.2370 2.4865 2.4865 2.3291 2.0927 2.0927 2.1630 1.7967
1.4445 1.4445 0.5866 1.0395 1.0395 1.1729 1.1729 0.5802 0.5802 1.1196
1.0307 0.6937 0.6937 0.6824 0.6824 0.7628 0.6757 0.6241 0.6241 0.6118
0.6118 0.0332 0.3806 0.3806 0.1576 0.1576 0.3259 0.3259 0.1346 0.2108
0.3708 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.75671446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87297888
PAW double counting = 82343.80579620 -81947.21279252
entropy T*S EENTRO = 0.03933365
eigenvalues EBANDS = -5198.47766053
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46123157 eV
energy without entropy = -846.50056522 energy(sigma->0) = -846.47434278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.2812077E-03 (-0.9493163E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751100 magnetization
Broyden mixing:
rms(total) = 0.14803E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.17317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
1.1594 2.2434 2.2434 2.4698 2.4698 2.3268 2.1658 2.1658 1.5479 1.5479
2.0093 1.2563 1.2563 1.8078 0.5913 1.1835 1.1835 0.6880 0.6880 1.1364
0.7226 0.7226 0.9136 0.9136 0.6746 0.6746 0.7528 0.6201 0.6201 0.6522
0.5921 0.4050 0.4050 0.0351 0.0581 0.2189 0.2189 0.2703 0.2703 0.1923
0.1923 0.4047 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.72378926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87258022
PAW double counting = 82343.66184237 -81947.06597557
entropy T*S EENTRO = 0.03843495
eigenvalues EBANDS = -5198.51243271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46151277 eV
energy without entropy = -846.49994772 energy(sigma->0) = -846.47432442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.3518023E-03 (-0.2746891E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751474 magnetization
Broyden mixing:
rms(total) = 0.15003E-01 rms(broyden)= 0.15002E-01
rms(prec ) = 0.17549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
1.8852 1.8852 2.2873 2.2873 2.5641 2.4701 2.3295 2.3295 1.0648 2.0827
1.9618 1.8107 1.3702 1.3702 1.3093 1.3093 0.4214 1.2203 0.5887 0.5887
0.8155 0.8155 0.9172 0.9172 0.6549 0.6549 0.0467 0.0467 0.1179 0.3287
0.3287 0.2208 0.2208 0.4095 0.4095 0.7595 0.6231 0.6231 0.4065 0.4065
0.3459 0.6579 0.6033 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.77012588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87229181
PAW double counting = 82344.02923509 -81947.43347427
entropy T*S EENTRO = 0.03756088
eigenvalues EBANDS = -5198.46517943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46186458 eV
energy without entropy = -846.49942546 energy(sigma->0) = -846.47438487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1701673E-03 (-0.6580582E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6753065 magnetization
Broyden mixing:
rms(total) = 0.15432E-01 rms(broyden)= 0.15432E-01
rms(prec ) = 0.18044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0275
2.6878 2.1689 2.1689 1.9830 1.9830 2.4494 2.3883 2.0368 2.0368 2.0238
0.9615 0.9615 1.6588 1.6588 1.1477 1.1477 0.6350 0.6350 0.8076 0.8076
0.9666 0.8434 0.8434 0.7974 0.0610 0.0610 0.7029 0.0570 0.3657 0.3657
0.4369 0.4369 0.1820 0.1820 0.5550 0.3755 0.3755 0.2723 0.4032 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.79481831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87202083
PAW double counting = 82344.85383191 -81948.25773692
entropy T*S EENTRO = 0.03735333
eigenvalues EBANDS = -5198.44051281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46203474 eV
energy without entropy = -846.49938807 energy(sigma->0) = -846.47448585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.4264856E-03 (-0.9314049E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751102 magnetization
Broyden mixing:
rms(total) = 0.17046E-01 rms(broyden)= 0.17044E-01
rms(prec ) = 0.19450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
2.8069 2.8069 2.6927 1.9042 1.9042 2.4367 2.4076 2.0540 2.0540 2.1159
0.7953 0.7953 1.6636 1.6636 1.1781 1.1781 0.7076 0.7076 0.9669 0.9669
0.7820 0.7820 0.9578 0.7675 0.5476 0.5476 0.0711 0.0711 0.6908 0.3649
0.3649 0.1038 0.1959 0.1959 0.2674 0.2674 0.4364 0.4364 0.3759 0.5062
0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.76505212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87254959
PAW double counting = 82347.49894203 -81950.89850398
entropy T*S EENTRO = 0.03878861
eigenvalues EBANDS = -5198.47615961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46160826 eV
energy without entropy = -846.50039687 energy(sigma->0) = -846.47453779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.3876973E-03 (-0.1736535E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751594 magnetization
Broyden mixing:
rms(total) = 0.16735E-01 rms(broyden)= 0.16735E-01
rms(prec ) = 0.19222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
3.2553 2.4735 2.4735 1.1097 2.5452 2.5452 2.4121 2.3322 2.3322 1.8663
1.8663 1.8013 1.3526 1.3526 1.3589 0.8076 0.8076 0.6249 0.6249 0.9445
0.9445 0.7441 0.7441 0.1503 0.8015 0.8015 0.8001 0.0526 0.0526 0.3300
0.3300 0.1405 0.1405 0.6852 0.3795 0.3795 0.2592 0.2592 0.4696 0.4696
0.4524 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.92050820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87376532
PAW double counting = 82348.55360110 -81951.95282902
entropy T*S EENTRO = 0.03820314
eigenvalues EBANDS = -5198.32205552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46199596 eV
energy without entropy = -846.50019910 energy(sigma->0) = -846.47473034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.4405709E-04 (-0.3220313E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6749960 magnetization
Broyden mixing:
rms(total) = 0.16670E-01 rms(broyden)= 0.16670E-01
rms(prec ) = 0.19185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
2.9675 2.4272 2.4272 1.1727 2.4061 2.4061 2.4224 2.3442 2.3442 1.9438
1.7764 1.7764 1.4884 1.4884 1.4161 0.2976 0.8572 0.8572 0.9427 0.9427
0.7464 0.7464 0.5391 0.5391 0.8569 0.8569 0.8607 0.0185 0.1126 0.1126
0.1211 0.1211 0.2682 0.2682 0.6674 0.4458 0.4458 0.2690 0.2690 0.4239
0.4239 0.4833 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.94640632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87407372
PAW double counting = 82348.81805718 -81952.21744230
entropy T*S EENTRO = 0.03817837
eigenvalues EBANDS = -5198.29632788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46204001 eV
energy without entropy = -846.50021839 energy(sigma->0) = -846.47476614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7384502E-04 (-0.8660182E-07)
number of electron 560.0000032 magnetization
augmentation part 41.6750074 magnetization
Broyden mixing:
rms(total) = 0.16581E-01 rms(broyden)= 0.16581E-01
rms(prec ) = 0.19119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
1.4721 2.9597 2.4393 2.4393 2.3891 2.3891 2.4152 2.4152 2.3662 2.0161
1.7496 1.7496 1.5068 1.5068 1.4056 0.8519 0.8519 0.9458 0.9458 0.8890
0.8890 0.5648 0.5648 0.6483 0.6483 0.7344 0.7344 0.1357 0.1357 0.0533
0.0533 0.3379 0.3379 0.1541 0.1541 0.6874 0.2684 0.2684 0.5999 0.4376
0.4376 0.4995 0.4995 0.4640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.97587986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87426001
PAW double counting = 82349.03340615 -81952.43308315
entropy T*S EENTRO = 0.03803386
eigenvalues EBANDS = -5198.26667809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46211386 eV
energy without entropy = -846.50014771 energy(sigma->0) = -846.47479181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.7468426E-04 (-0.8575827E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6749049 magnetization
Broyden mixing:
rms(total) = 0.16988E-01 rms(broyden)= 0.16988E-01
rms(prec ) = 0.19524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
1.8171 2.8792 2.4031 2.4031 2.1067 2.1067 2.4030 2.4030 2.3274 1.8438
1.8438 1.3839 1.3839 1.3667 1.3667 0.7274 0.7274 0.8466 0.8466 0.4072
0.4072 0.8899 0.8899 0.6601 0.6601 0.7261 0.6228 0.6228 0.0071 0.4937
0.4937 0.1263 0.1659 0.1659 0.2994 0.2994 0.2230 0.2230 0.3727 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.98519309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87462807
PAW double counting = 82348.92672100 -81952.32623443
entropy T*S EENTRO = 0.03790769
eigenvalues EBANDS = -5198.25784501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46218854 eV
energy without entropy = -846.50009623 energy(sigma->0) = -846.47482444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.6127152E-04 (-0.1487409E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6753398 magnetization
Broyden mixing:
rms(total) = 0.18814E-01 rms(broyden)= 0.18813E-01
rms(prec ) = 0.21155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
2.8343 2.8481 2.1139 2.1139 2.4090 2.4090 2.3983 2.3983 2.1909 1.8988
1.8988 1.3776 1.3776 1.4063 1.2060 0.7588 0.7588 0.8924 0.8924 0.8366
0.8366 0.3180 0.3180 0.8064 0.6082 0.6082 0.6502 0.6502 0.0074 0.5888
0.5448 0.1644 0.1644 0.4385 0.4385 0.2828 0.2828 0.1454 0.2573 0.2573
0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.79316188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87001492
PAW double counting = 82348.04377420 -81951.44093047
entropy T*S EENTRO = 0.03735360
eigenvalues EBANDS = -5198.44700487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46212727 eV
energy without entropy = -846.49948087 energy(sigma->0) = -846.47457847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.1049422E-02 (-0.3456039E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6753023 magnetization
Broyden mixing:
rms(total) = 0.21153E-01 rms(broyden)= 0.21148E-01
rms(prec ) = 0.23570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.3718 2.8660 2.1302 2.1302 2.4173 2.4173 2.3528 2.3528 2.0907 1.9761
1.9761 0.6806 1.5107 1.3939 1.3939 1.0343 1.0343 1.1982 0.6526 0.6526
0.9422 0.9422 0.0787 0.6059 0.6059 0.7458 0.7458 0.7441 0.6546 0.6546
0.0112 0.3501 0.3501 0.1927 0.1927 0.5048 0.5048 0.1483 0.2958 0.2958
0.2567 0.3381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.93533093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87117903
PAW double counting = 82346.75744256 -81950.15313785
entropy T*S EENTRO = 0.03500916
eigenvalues EBANDS = -5198.30616589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46317669 eV
energy without entropy = -846.49818585 energy(sigma->0) = -846.47484641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.7190052E-03 (-0.6546099E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6749668 magnetization
Broyden mixing:
rms(total) = 0.23041E-01 rms(broyden)= 0.23038E-01
rms(prec ) = 0.25678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
3.7601 2.6414 2.2439 2.2439 2.3710 2.3710 2.2508 2.2508 2.0725 2.0725
2.0521 1.4903 1.4018 1.4018 0.9908 0.9908 1.2212 0.6400 0.6400 0.9339
0.9339 0.6134 0.6134 0.7931 0.6663 0.6663 0.0048 0.1215 0.1215 0.6269
0.6269 0.6230 0.6230 0.5889 0.4301 0.4301 0.1140 0.3173 0.3173 0.3595
0.2095 0.2890 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.98644953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87271652
PAW double counting = 82344.65144999 -81948.04835256
entropy T*S EENTRO = 0.03363886
eigenvalues EBANDS = -5198.25472620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46389570 eV
energy without entropy = -846.49753456 energy(sigma->0) = -846.47510865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.4383331E-03 (-0.3556280E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6749871 magnetization
Broyden mixing:
rms(total) = 0.24884E-01 rms(broyden)= 0.24883E-01
rms(prec ) = 0.27612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.9119 2.2444 2.2444 2.6260 2.3088 2.3088 2.3547 2.3547 0.7469 2.0084
2.0084 2.0439 1.0502 1.0502 1.5620 1.4067 1.4067 0.6460 0.6460 1.2377
0.9114 0.9114 0.7215 0.7215 0.7262 0.7262 0.7857 0.0162 0.0162 0.6269
0.6269 0.6590 0.6066 0.6066 0.4144 0.4144 0.1640 0.1640 0.2992 0.2992
0.1785 0.2711 0.3347 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.94620281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87329468
PAW double counting = 82342.88460392 -81946.28338986
entropy T*S EENTRO = 0.03285548
eigenvalues EBANDS = -5198.29332267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46433403 eV
energy without entropy = -846.49718951 energy(sigma->0) = -846.47528586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.1124354E-03 (-0.6250740E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6750089 magnetization
Broyden mixing:
rms(total) = 0.25579E-01 rms(broyden)= 0.25579E-01
rms(prec ) = 0.28290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
2.9745 2.6844 2.4659 2.4659 2.3347 2.3347 2.2838 1.5986 1.5986 1.8328
1.8328 1.6182 1.5819 1.5819 1.3048 0.6735 0.6735 0.8338 0.8338 0.2143
0.2143 0.8388 0.8388 0.7525 0.7525 0.6630 0.6630 0.6374 0.6374 0.0077
0.2200 0.2200 0.4629 0.3892 0.3892 0.3543 0.1729 0.1729 0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.93541381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87342529
PAW double counting = 82342.60525447 -81946.00450719
entropy T*S EENTRO = 0.03264919
eigenvalues EBANDS = -5198.30368164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46444647 eV
energy without entropy = -846.49709565 energy(sigma->0) = -846.47532953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.8834111E-03 (-0.6336120E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6751142 magnetization
Broyden mixing:
rms(total) = 0.25506E-01 rms(broyden)= 0.25506E-01
rms(prec ) = 0.28502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
1.6719 2.5297 2.5297 2.2837 2.2837 2.3741 2.3741 1.6421 1.6421 1.8302
1.8302 1.7754 1.7754 1.4308 1.4308 0.4869 0.6557 0.6557 1.0936 0.8731
0.8731 0.8035 0.6841 0.6841 0.6982 0.6982 0.6621 0.6621 0.1048 0.1048
0.0104 0.5154 0.5154 0.3715 0.3715 0.4172 0.1664 0.1664 0.1488 0.2412
0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.08016730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87269932
PAW double counting = 82341.16333343 -81944.56266920
entropy T*S EENTRO = 0.03176415
eigenvalues EBANDS = -5198.15811750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46532988 eV
energy without entropy = -846.49709403 energy(sigma->0) = -846.47591793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) : 0.5830848E-03 (-0.2378831E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6750884 magnetization
Broyden mixing:
rms(total) = 0.25221E-01 rms(broyden)= 0.25221E-01
rms(prec ) = 0.28092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
1.5292 1.5292 2.5225 2.5225 2.4094 2.3309 2.2517 2.2517 1.6521 1.6521
1.7870 1.7870 1.7910 1.7910 1.3993 1.3993 0.9955 0.9955 1.0479 0.4812
0.4812 0.7823 0.7823 0.8091 0.6921 0.6921 0.5959 0.5959 0.6152 0.4714
0.4714 0.2316 0.2316 0.0027 0.3379 0.3379 0.1461 0.1461 0.2075 0.2075
0.2342 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.00170882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87291459
PAW double counting = 82341.61359621 -81945.01363923
entropy T*S EENTRO = 0.03239069
eigenvalues EBANDS = -5198.23612746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46474679 eV
energy without entropy = -846.49713748 energy(sigma->0) = -846.47554369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.5894885E-03 (-0.6156959E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6751108 magnetization
Broyden mixing:
rms(total) = 0.24173E-01 rms(broyden)= 0.24173E-01
rms(prec ) = 0.26928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
5.2040 2.2764 2.2764 2.4678 2.4678 2.4072 2.4072 2.0366 2.0366 1.7253
1.7054 1.7054 1.2928 1.2928 1.3859 1.1622 1.1622 1.1023 0.6719 0.6719
0.8586 0.8586 0.8861 0.7579 0.7579 0.1418 0.1418 0.5620 0.5620 0.2722
0.2722 0.0170 0.1873 0.1873 0.1469 0.3528 0.3528 0.2537 0.3157 0.6084
0.6084 0.5954 0.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.93076347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87332866
PAW double counting = 82341.88309673 -81945.28432979
entropy T*S EENTRO = 0.03306156
eigenvalues EBANDS = -5198.30637822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46415730 eV
energy without entropy = -846.49721886 energy(sigma->0) = -846.47517782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3678107E-03 (-0.1333223E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6751096 magnetization
Broyden mixing:
rms(total) = 0.24545E-01 rms(broyden)= 0.24544E-01
rms(prec ) = 0.27356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
5.7179 2.3325 2.3325 2.4953 2.4953 2.3965 2.3965 2.0176 2.0176 1.6962
1.6805 1.6805 1.3664 1.3664 1.2931 1.2931 1.1008 1.1008 0.4729 0.4729
0.8572 0.8572 0.2025 0.2025 0.7216 0.7216 0.8919 0.0160 0.2877 0.2877
0.6729 0.6729 0.7143 0.5812 0.5812 0.5177 0.5177 0.3811 0.3811 0.2035
0.2035 0.1579 0.2221 0.3220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.95883972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87290522
PAW double counting = 82341.87304618 -81945.27350612
entropy T*S EENTRO = 0.03259942
eigenvalues EBANDS = -5198.27855733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46452511 eV
energy without entropy = -846.49712454 energy(sigma->0) = -846.47539159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.2670620E-03 (-0.2914325E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6751131 magnetization
Broyden mixing:
rms(total) = 0.25468E-01 rms(broyden)= 0.25468E-01
rms(prec ) = 0.28306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
1.5220 1.5220 2.5065 2.5065 2.3102 2.3102 1.8853 1.8853 2.0968 2.0968
1.8779 1.8779 1.5118 1.3154 1.3154 1.0898 1.0898 0.9005 0.9005 0.3119
0.3119 0.8027 0.8027 0.8810 0.6576 0.6576 0.7919 0.0139 0.5715 0.5715
0.4199 0.4199 0.1236 0.1236 0.2133 0.2133 0.2060 0.3869 0.3869 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.95309120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87226344
PAW double counting = 82342.12732779 -81945.52685323
entropy T*S EENTRO = 0.03224808
eigenvalues EBANDS = -5198.28451429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46479218 eV
energy without entropy = -846.49704026 energy(sigma->0) = -846.47554154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 4578
total energy-change (2. order) : 0.2471248E-02 (-0.8875706E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6750482 magnetization
Broyden mixing:
rms(total) = 0.20063E-01 rms(broyden)= 0.20054E-01
rms(prec ) = 0.22620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
1.8436 1.8436 1.9488 1.9488 2.4891 2.4891 2.2813 2.2813 2.2749 2.0152
1.8621 1.8621 1.5459 1.3205 1.3205 1.0764 1.0764 0.7514 0.7514 0.2669
0.2669 0.8610 0.8610 0.7037 0.7037 0.8700 0.0018 0.7993 0.1398 0.1398
0.2061 0.2061 0.2021 0.5347 0.5347 0.6199 0.3984 0.3984 0.5125 0.5125
0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.84178518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87508554
PAW double counting = 82339.84445183 -81943.25185241
entropy T*S EENTRO = 0.03585596
eigenvalues EBANDS = -5198.39190390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46232093 eV
energy without entropy = -846.49817689 energy(sigma->0) = -846.47427292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2774157E-04 (-0.8649020E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6747328 magnetization
Broyden mixing:
rms(total) = 0.17811E-01 rms(broyden)= 0.17809E-01
rms(prec ) = 0.20286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
1.4633 1.4633 2.5744 1.9085 1.9085 2.4475 2.2792 2.2792 2.2345 1.9725
1.8628 1.8628 1.4611 1.4611 1.4727 1.1321 1.1321 1.0380 0.8106 0.8106
0.8690 0.8690 0.7105 0.7105 0.2090 0.2090 0.7692 0.7692 0.0050 0.5570
0.5570 0.1291 0.1291 0.2682 0.2682 0.1406 0.2054 0.4074 0.4074 0.4690
0.4690 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88414119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87517763
PAW double counting = 82339.86867209 -81943.27606704
entropy T*S EENTRO = 0.03616355
eigenvalues EBANDS = -5198.34992546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46229319 eV
energy without entropy = -846.49845674 energy(sigma->0) = -846.47434771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.2102209E-03 (-0.8131095E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6747111 magnetization
Broyden mixing:
rms(total) = 0.18070E-01 rms(broyden)= 0.18070E-01
rms(prec ) = 0.20493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0263
1.2464 1.2464 2.6353 2.4389 1.9154 1.9154 2.2630 2.2630 2.2279 2.0523
2.0523 1.7376 1.6381 1.6381 1.3672 1.3672 0.3500 1.0513 1.0513 0.9695
0.9695 0.8701 0.8701 0.6967 0.6967 0.8406 0.1207 0.6170 0.6170 0.3596
0.3596 0.0463 0.1228 0.1228 0.1178 0.1888 0.5298 0.5298 0.4414 0.4414
0.2955 0.4501 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.83243360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87460943
PAW double counting = 82339.64351715 -81943.05046899
entropy T*S EENTRO = 0.03662727
eigenvalues EBANDS = -5198.40176145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46208297 eV
energy without entropy = -846.49871024 energy(sigma->0) = -846.47429206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) : 0.2029448E-03 (-0.2977360E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6747276 magnetization
Broyden mixing:
rms(total) = 0.18407E-01 rms(broyden)= 0.18407E-01
rms(prec ) = 0.20757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
3.6967 2.6190 2.5041 2.5041 2.4534 2.0031 2.0031 2.2418 2.0465 2.0465
1.7827 1.7827 1.5757 1.3450 1.3450 0.5681 0.5681 1.0902 1.0902 0.7191
0.7191 0.9137 0.9137 0.9013 0.9013 0.8407 0.6690 0.6690 0.0032 0.2459
0.2459 0.1514 0.1514 0.5850 0.5850 0.4699 0.4699 0.1431 0.1776 0.5020
0.3512 0.3512 0.4072 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.82309142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87422206
PAW double counting = 82339.51354722 -81942.91998878
entropy T*S EENTRO = 0.03722116
eigenvalues EBANDS = -5198.41161749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46188002 eV
energy without entropy = -846.49910119 energy(sigma->0) = -846.47428708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.1913128E-03 (-0.2345435E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6747721 magnetization
Broyden mixing:
rms(total) = 0.17800E-01 rms(broyden)= 0.17800E-01
rms(prec ) = 0.20193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
5.9598 2.7805 2.7805 2.4630 2.3967 2.3967 2.2961 2.1144 2.1144 1.8812
1.5680 1.5680 1.2677 1.2677 1.4504 0.3997 0.3997 1.0370 1.0370 1.0690
1.0690 0.8748 0.8748 0.6631 0.6631 0.0052 0.4557 0.4557 0.1798 0.1798
0.5877 0.5877 0.1890 0.2450 0.4579 0.4579 0.3377 0.4496 0.5794 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.80276921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87461690
PAW double counting = 82339.27036526 -81942.67746600
entropy T*S EENTRO = 0.03658638
eigenvalues EBANDS = -5198.43123188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46207133 eV
energy without entropy = -846.49865771 energy(sigma->0) = -846.47426679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.7822735E-03 (-0.4145015E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6745253 magnetization
Broyden mixing:
rms(total) = 0.14733E-01 rms(broyden)= 0.14727E-01
rms(prec ) = 0.17609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
6.9538 2.7747 2.7747 2.4705 2.3656 2.3656 2.1225 2.1225 2.0247 2.0247
1.8781 1.5796 1.4455 1.2159 1.2159 1.0690 1.0690 0.3554 0.3554 1.1387
1.0891 1.0891 0.6557 0.6557 0.9051 0.0040 0.5256 0.5256 0.2017 0.2017
0.1376 0.6547 0.6547 0.4591 0.4591 0.2671 0.5413 0.4194 0.4194 0.3666
0.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.90617919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87983997
PAW double counting = 82341.01686365 -81944.42720564
entropy T*S EENTRO = 0.03450807
eigenvalues EBANDS = -5198.32850769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46285361 eV
energy without entropy = -846.49736167 energy(sigma->0) = -846.47435630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.5958960E-03 (-0.2424150E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6744607 magnetization
Broyden mixing:
rms(total) = 0.15006E-01 rms(broyden)= 0.15003E-01
rms(prec ) = 0.18136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
7.1736 2.7617 2.7617 2.4675 2.3597 2.3597 2.1791 2.0252 2.0252 2.1040
1.8276 1.5837 1.2509 1.2509 1.4050 1.0748 1.0748 0.8776 0.8776 0.3908
0.3908 1.1494 1.0475 1.0475 0.0003 0.1522 0.1522 0.5042 0.5042 0.9156
0.1576 0.2578 0.2578 0.4054 0.4054 0.5381 0.5381 0.6576 0.6576 0.6409
0.4429 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88364206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87999392
PAW double counting = 82341.86163898 -81945.27271953
entropy T*S EENTRO = 0.03327055
eigenvalues EBANDS = -5198.34981858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46344950 eV
energy without entropy = -846.49672005 energy(sigma->0) = -846.47453969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.5566102E-03 (-0.1436892E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6743340 magnetization
Broyden mixing:
rms(total) = 0.15777E-01 rms(broyden)= 0.15775E-01
rms(prec ) = 0.19111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
8.6709 2.7912 2.5994 2.5994 2.4083 2.3258 2.1694 2.1694 1.9997 1.9997
1.8368 1.0608 1.0608 1.5909 1.2656 1.2656 1.4091 1.0582 1.0582 1.1084
1.0522 1.0522 0.9288 0.6123 0.6123 0.0398 0.0537 0.1612 0.1612 0.2968
0.2968 0.6745 0.6745 0.2061 0.2677 0.6316 0.6316 0.5089 0.5089 0.4335
0.4335 0.4562 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.90850242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87973803
PAW double counting = 82341.45657491 -81944.86818690
entropy T*S EENTRO = 0.03242838
eigenvalues EBANDS = -5198.32388534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46400611 eV
energy without entropy = -846.49643449 energy(sigma->0) = -846.47481557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3547014E-03 (-0.1291997E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6742007 magnetization
Broyden mixing:
rms(total) = 0.15992E-01 rms(broyden)= 0.15992E-01
rms(prec ) = 0.19182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
9.3085 2.7933 2.6065 2.6065 2.4083 2.2965 2.1753 2.1753 2.1209 1.8739
1.8739 1.6307 1.0592 1.0592 1.2597 1.2597 1.4080 1.0678 1.0678 1.1671
1.0838 1.0838 0.6019 0.6019 0.9170 0.0089 0.1442 0.1442 0.2934 0.2934
0.4091 0.4091 0.1839 0.6748 0.6748 0.2685 0.4291 0.4291 0.5050 0.5050
0.6329 0.6329 0.4485 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88307870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88006724
PAW double counting = 82342.03850357 -81945.45024900
entropy T*S EENTRO = 0.03302471
eigenvalues EBANDS = -5198.34974646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46365141 eV
energy without entropy = -846.49667612 energy(sigma->0) = -846.47465965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) :-0.5662226E-04 (-0.1186997E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6741830 magnetization
Broyden mixing:
rms(total) = 0.15889E-01 rms(broyden)= 0.15889E-01
rms(prec ) = 0.19098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
10.3509 2.8972 2.5410 2.4133 2.4133 2.3125 2.2062 2.0017 2.0017 1.9279
1.7276 1.4350 1.4350 1.0335 1.0335 1.2948 1.1241 1.1241 1.0512 0.6701
0.6701 0.8222 0.8222 0.0058 0.0058 0.2070 0.2070 0.5761 0.5761 0.1865
0.1865 0.4787 0.4787 0.1879 0.2830 0.4796 0.4796 0.6084 0.6084 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88288288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88010449
PAW double counting = 82341.95425688 -81945.36603902
entropy T*S EENTRO = 0.03292256
eigenvalues EBANDS = -5198.34989730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46370803 eV
energy without entropy = -846.49663060 energy(sigma->0) = -846.47468222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.2084300E-03 (-0.7039384E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6741465 magnetization
Broyden mixing:
rms(total) = 0.15930E-01 rms(broyden)= 0.15930E-01
rms(prec ) = 0.19071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
9.3422 2.8949 2.5385 2.4502 2.4502 2.3517 2.1759 2.1759 2.1501 2.0851
1.8301 1.2280 1.2280 1.4930 1.4930 1.2057 1.0812 1.0812 0.5845 0.5845
0.9807 0.9807 0.7982 0.7982 0.0038 0.1938 0.1938 0.0934 0.1506 0.1506
0.5818 0.5818 0.6228 0.6228 0.4992 0.4992 0.2322 0.3397 0.5640 0.5071
0.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88211611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88043308
PAW double counting = 82340.71868635 -81944.13134467
entropy T*S EENTRO = 0.03331849
eigenvalues EBANDS = -5198.35030397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46349960 eV
energy without entropy = -846.49681809 energy(sigma->0) = -846.47460577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) : 0.2891424E-03 (-0.3830264E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6740463 magnetization
Broyden mixing:
rms(total) = 0.15831E-01 rms(broyden)= 0.15831E-01
rms(prec ) = 0.18854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
9.4144 2.8895 2.4728 2.4728 2.1900 2.1900 2.3219 2.2849 2.2849 2.1402
1.2317 1.2317 1.6648 1.6648 1.6270 1.3790 1.3790 1.3100 0.6552 0.6552
0.9141 0.8002 0.8002 0.7394 0.7394 0.0070 0.2225 0.2225 0.0798 0.1684
0.1684 0.5343 0.5343 0.2121 0.2989 0.2989 0.5401 0.5401 0.6549 0.5161
0.5161 0.5737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.88232087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88063797
PAW double counting = 82339.94749602 -81943.35998511
entropy T*S EENTRO = 0.03386991
eigenvalues EBANDS = -5198.35073560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46321046 eV
energy without entropy = -846.49708037 energy(sigma->0) = -846.47450043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) : 0.1094885E-03 (-0.5056289E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6739668 magnetization
Broyden mixing:
rms(total) = 0.16031E-01 rms(broyden)= 0.16030E-01
rms(prec ) = 0.18962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
8.7815 2.6449 2.4095 2.4095 2.4853 2.4853 2.3587 2.0873 2.0873 2.0620
1.2477 1.2477 1.6969 1.6969 1.6318 1.4339 1.4339 0.5951 0.5951 1.1113
1.1113 0.9181 0.9181 0.6455 0.6455 0.0059 0.1954 0.1954 0.1072 0.1716
0.1716 0.6351 0.6351 0.4874 0.4874 0.2552 0.2929 0.7506 0.5877 0.5877
0.6192 0.5004 0.4671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.93531663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88047997
PAW double counting = 82339.49771102 -81942.90919391
entropy T*S EENTRO = 0.03424368
eigenvalues EBANDS = -5198.29885233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46310097 eV
energy without entropy = -846.49734466 energy(sigma->0) = -846.47451553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1599533E-03 (-0.1219539E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6740647 magnetization
Broyden mixing:
rms(total) = 0.16141E-01 rms(broyden)= 0.16141E-01
rms(prec ) = 0.19090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
7.7441 2.6335 2.4613 2.4613 2.4190 2.4190 2.3862 2.1779 2.1779 2.0629
1.2766 1.2766 1.7630 1.7630 1.5076 1.5076 1.3623 1.1948 1.1948 1.0916
1.0916 0.8732 0.8732 0.6177 0.6177 0.8351 0.0190 0.0190 0.2306 0.2306
0.6063 0.6063 0.5146 0.5146 0.1995 0.1995 0.1919 0.3304 0.3304 0.4364
0.4364 0.6287 0.6287 0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.91766419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87985412
PAW double counting = 82338.65529912 -81942.06649712
entropy T*S EENTRO = 0.03382984
eigenvalues EBANDS = -5198.31590992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46326093 eV
energy without entropy = -846.49709077 energy(sigma->0) = -846.47453754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.4089501E-03 (-0.4724231E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6740725 magnetization
Broyden mixing:
rms(total) = 0.16628E-01 rms(broyden)= 0.16627E-01
rms(prec ) = 0.19680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.2557 2.2557 2.6708 2.6708 2.4569 2.4569 2.2744 2.2744 1.8829 1.8829
1.9474 1.7430 1.6801 1.6801 1.1550 1.1550 1.3208 1.0153 1.0153 1.1888
0.7005 0.7005 0.1628 0.1628 0.0404 0.0404 0.9156 0.9156 0.1817 0.1817
0.2921 0.2921 0.5358 0.5358 0.6884 0.6884 0.6307 0.5129 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.95257639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87960228
PAW double counting = 82337.50846276 -81940.91961900
entropy T*S EENTRO = 0.03312765
eigenvalues EBANDS = -5198.28049440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46366988 eV
energy without entropy = -846.49679753 energy(sigma->0) = -846.47471243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3521520E-03 (-0.6243282E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6742283 magnetization
Broyden mixing:
rms(total) = 0.16997E-01 rms(broyden)= 0.16997E-01
rms(prec ) = 0.20191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.3600 2.3600 2.7781 2.6105 2.4506 2.4506 2.3263 2.1192 2.1192 1.8606
1.8606 1.7294 1.6449 1.6449 1.1368 1.1368 1.4007 1.1078 1.1078 1.1743
0.7330 0.7330 0.9492 0.9492 0.0028 0.2324 0.2324 0.7046 0.7046 0.1849
0.1849 0.1616 0.3041 0.3041 0.2429 0.5360 0.5360 0.3939 0.3939 0.5865
0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.97866843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87949139
PAW double counting = 82336.61044496 -81940.02202976
entropy T*S EENTRO = 0.03259238
eigenvalues EBANDS = -5198.25367979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46402203 eV
energy without entropy = -846.49661441 energy(sigma->0) = -846.47488616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2859
total energy-change (2. order) : 0.7658618E-04 (-0.4725147E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6742686 magnetization
Broyden mixing:
rms(total) = 0.17390E-01 rms(broyden)= 0.17390E-01
rms(prec ) = 0.20543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
3.1604 3.1604 2.8098 2.6367 2.4291 2.4291 2.3370 2.0821 2.0821 2.0943
1.7819 1.7819 1.7833 1.3106 1.3106 1.4121 1.3773 1.1834 1.1834 1.0575
1.0575 0.7511 0.7511 0.1885 0.1885 0.0006 0.9302 0.6773 0.6773 0.1694
0.1694 0.1255 0.2569 0.2569 0.5042 0.5042 0.3780 0.3780 0.6708 0.6708
0.6260 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.99115032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87979712
PAW double counting = 82336.55283935 -81939.96461511
entropy T*S EENTRO = 0.03276895
eigenvalues EBANDS = -5198.24141266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46394544 eV
energy without entropy = -846.49671439 energy(sigma->0) = -846.47486842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.5338375E-04 (-0.4061773E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6742286 magnetization
Broyden mixing:
rms(total) = 0.17325E-01 rms(broyden)= 0.17325E-01
rms(prec ) = 0.20470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
3.0589 3.0589 2.8111 2.6377 2.4628 2.4628 2.2433 2.2433 2.1275 1.8595
1.8595 1.7637 1.7637 1.4247 1.4247 1.4725 1.3710 1.2644 1.2644 0.3249
0.3249 0.7691 0.7691 1.0013 1.0013 0.0139 0.6562 0.6562 0.2070 0.2070
0.8003 0.8003 0.1152 0.2400 0.2400 0.3896 0.3896 0.5575 0.5575 0.3765
0.6469 0.5790 0.5790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.02348061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88017476
PAW double counting = 82336.34424570 -81939.75608239
entropy T*S EENTRO = 0.03293949
eigenvalues EBANDS = -5198.20951623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46389206 eV
energy without entropy = -846.49683155 energy(sigma->0) = -846.47487189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.2529318E-03 (-0.7153945E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6742688 magnetization
Broyden mixing:
rms(total) = 0.17443E-01 rms(broyden)= 0.17443E-01
rms(prec ) = 0.20647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.9411 2.6508 2.6508 2.3130 2.3130 2.6156 2.4514 2.4514 2.1060 2.1060
2.1331 0.6904 1.4863 1.4863 1.7042 1.7042 1.4358 1.4358 1.2469 1.2469
1.0183 1.0183 0.7604 0.7604 0.9402 0.7237 0.7237 0.1153 0.1153 0.0252
0.5582 0.5582 0.3808 0.3808 0.1642 0.1642 0.2278 0.2278 0.7038 0.5908
0.5908 0.3765 0.4475 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78040.01190195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87961569
PAW double counting = 82336.20900648 -81939.62061663
entropy T*S EENTRO = 0.03247287
eigenvalues EBANDS = -5198.22054867
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46414499 eV
energy without entropy = -846.49661786 energy(sigma->0) = -846.47496928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1994891E-03 (-0.3116249E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6742925 magnetization
Broyden mixing:
rms(total) = 0.17812E-01 rms(broyden)= 0.17811E-01
rms(prec ) = 0.21077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
3.0469 3.0469 2.9974 2.5286 2.5286 2.3495 2.3495 2.1660 2.0178 1.9598
1.3306 1.3306 1.7151 1.4836 1.4836 1.4711 1.3062 0.8279 0.8279 0.9704
0.9704 0.1744 0.1744 0.9020 0.9020 0.7859 0.7859 0.0802 0.1693 0.1693
0.1467 0.4596 0.4596 0.3477 0.3477 0.6258 0.6258 0.4519 0.7042 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.99725202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87936727
PAW double counting = 82336.19165166 -81939.60312265
entropy T*S EENTRO = 0.03212320
eigenvalues EBANDS = -5198.23493917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46434448 eV
energy without entropy = -846.49646768 energy(sigma->0) = -846.47505221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 4830
total energy-change (2. order) : 0.1719572E-01 (-0.1800959E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6720209 magnetization
Broyden mixing:
rms(total) = 0.53770E-01 rms(broyden)= 0.53379E-01
rms(prec ) = 0.66607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
3.0089 3.0089 2.9050 2.4582 2.4582 2.3629 2.3629 2.2164 2.0260 1.6223
1.6223 1.7560 1.7560 1.3448 1.3448 1.4752 1.3088 0.8095 0.8095 1.0725
0.8745 0.8745 0.8171 0.8171 0.8887 0.8887 0.0015 0.1099 0.1099 0.2181
0.2181 0.5996 0.5996 0.1506 0.2462 0.2919 0.2919 0.3823 0.3823 0.5887
0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.81647745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89035378
PAW double counting = 82339.37736408 -81942.79276052
entropy T*S EENTRO = 0.09103929
eigenvalues EBANDS = -5198.46449516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44714876 eV
energy without entropy = -846.53818805 energy(sigma->0) = -846.47749519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1166512E-02 (-0.1609763E-02)
number of electron 560.0000031 magnetization
augmentation part 41.6715874 magnetization
Broyden mixing:
rms(total) = 0.46558E-01 rms(broyden)= 0.46539E-01
rms(prec ) = 0.60046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
3.3080 3.3080 2.8587 2.5241 2.5241 2.2096 2.2096 2.2019 1.5422 1.5422
2.1057 1.5782 1.5782 1.7631 1.7402 1.7402 1.1987 0.7976 0.7976 1.0715
0.8489 0.8489 0.8971 0.8971 0.8094 0.8094 0.2122 0.2122 0.0410 0.0410
0.0063 0.6419 0.5642 0.5642 0.1257 0.5439 0.3147 0.3147 0.3469 0.3469
0.2725 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.80969239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89055211
PAW double counting = 82339.43580010 -81942.85114708
entropy T*S EENTRO = 0.09161729
eigenvalues EBANDS = -5198.47327253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44831527 eV
energy without entropy = -846.53993256 energy(sigma->0) = -846.47885437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5717351E-03 (-0.2867142E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6715212 magnetization
Broyden mixing:
rms(total) = 0.44081E-01 rms(broyden)= 0.44080E-01
rms(prec ) = 0.56781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.7457 2.7457 3.0506 2.5641 2.5641 1.6439 1.6439 2.2473 2.2473 2.1511
2.1511 1.5654 1.5654 1.8501 1.8501 1.7944 0.3965 0.3965 0.7905 0.7905
1.0558 1.0558 0.9175 0.9175 0.8556 0.8556 0.9354 0.7822 0.7822 0.0188
0.0046 0.1860 0.1860 0.5551 0.5551 0.5197 0.1575 0.2076 0.3083 0.3083
0.3695 0.3695 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.77554831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89195583
PAW double counting = 82338.77107710 -81942.18807476
entropy T*S EENTRO = 0.08885766
eigenvalues EBANDS = -5198.50498175
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44888700 eV
energy without entropy = -846.53774467 energy(sigma->0) = -846.47850623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 4866
total energy-change (2. order) :-0.5425367E-02 (-0.1109173E-03)
number of electron 560.0000031 magnetization
augmentation part 41.6723483 magnetization
Broyden mixing:
rms(total) = 0.25869E-01 rms(broyden)= 0.25735E-01
rms(prec ) = 0.31904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1043
2.9932 1.2117 1.7167 1.7167 2.5768 2.4792 2.3785 2.3785 1.7050 1.7050
2.1577 2.1363 1.9063 1.8468 1.8468 1.5251 1.5251 0.7693 0.7693 0.8198
0.8198 0.9451 0.9451 0.7339 0.7339 1.0146 0.9390 0.8324 0.8324 0.8344
0.5963 0.5963 0.1810 0.1810 0.0173 0.0053 0.0371 0.1927 0.1927 0.4961
0.3869 0.3228 0.3228 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.72514627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88684863
PAW double counting = 82337.10741563 -81940.52134871
entropy T*S EENTRO = 0.06611877
eigenvalues EBANDS = -5198.53602765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45431237 eV
energy without entropy = -846.52043114 energy(sigma->0) = -846.47635196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.5183582E-03 (-0.9120839E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6724644 magnetization
Broyden mixing:
rms(total) = 0.28407E-01 rms(broyden)= 0.28404E-01
rms(prec ) = 0.34913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0650
3.0652 1.1549 2.5818 2.5818 2.3587 2.2364 2.1164 2.1164 1.5195 1.5195
1.8238 1.7111 1.7111 0.9255 0.9255 1.4116 1.4116 0.7272 0.7272 0.8746
0.8746 0.9964 0.8756 0.8756 0.5633 0.5633 0.1262 0.1702 0.1702 0.0011
0.0229 0.2701 0.2701 0.1010 0.8642 0.3010 0.5614 0.5614 0.4661 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.78572508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88712517
PAW double counting = 82336.33901884 -81939.75325700
entropy T*S EENTRO = 0.06767430
eigenvalues EBANDS = -5198.47749419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45483073 eV
energy without entropy = -846.52250503 energy(sigma->0) = -846.47738883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.2477253E-02 (-0.7412085E-04)
number of electron 560.0000031 magnetization
augmentation part 41.6730791 magnetization
Broyden mixing:
rms(total) = 0.18915E-01 rms(broyden)= 0.18851E-01
rms(prec ) = 0.22703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
1.6711 2.9617 2.5798 2.5798 2.4402 2.0986 2.0986 2.0501 2.0501 1.7248
1.7248 1.4618 1.4618 0.7588 0.7588 1.4901 1.4901 0.3436 1.1044 1.1044
0.8404 0.8404 0.8103 0.8103 0.1379 0.0857 0.8021 0.6833 0.6833 0.0032
0.0203 0.2013 0.2013 0.2702 0.2702 0.3692 0.3692 0.5562 0.5562 0.5309
0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.60078003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88422419
PAW double counting = 82338.19554429 -81941.60854278
entropy T*S EENTRO = 0.05447251
eigenvalues EBANDS = -5198.65005339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45730798 eV
energy without entropy = -846.51178049 energy(sigma->0) = -846.47546548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1968229E-03 (-0.7657475E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6734831 magnetization
Broyden mixing:
rms(total) = 0.22278E-01 rms(broyden)= 0.22277E-01
rms(prec ) = 0.26149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0755
2.1178 3.0388 2.5617 2.5617 2.3700 1.9240 1.9240 2.1538 2.1538 2.0149
2.0149 0.9565 0.9565 1.3531 1.3531 1.5585 1.5585 0.4346 0.8945 0.8945
1.0860 0.9162 0.9162 0.9432 0.9432 0.0851 0.0851 0.5465 0.5465 0.0035
0.0195 0.2829 0.2829 0.2009 0.2009 0.6925 0.5701 0.5701 0.3192 0.3192
0.4223 0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.57285451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88182701
PAW double counting = 82336.46713388 -81939.87699846
entropy T*S EENTRO = 0.05554749
eigenvalues EBANDS = -5198.67998746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45750481 eV
energy without entropy = -846.51305230 energy(sigma->0) = -846.47602064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1002709E-03 (-0.3802716E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6734564 magnetization
Broyden mixing:
rms(total) = 0.22485E-01 rms(broyden)= 0.22485E-01
rms(prec ) = 0.26269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0850
3.0445 3.0141 2.5912 2.5912 2.3969 2.2631 2.1298 2.1298 1.8828 1.8828
1.9325 1.5351 1.5351 1.3359 1.3359 1.1740 1.1740 0.6074 0.6074 1.0468
1.0468 0.9310 0.9310 0.6885 0.6885 0.1228 0.8694 0.0018 0.0339 0.0848
0.0848 0.1970 0.1970 0.2490 0.2490 0.3956 0.3956 0.4788 0.4788 0.7074
0.5985 0.5985 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.57409880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88181280
PAW double counting = 82334.82035892 -81938.22996111
entropy T*S EENTRO = 0.05531547
eigenvalues EBANDS = -5198.67885959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45760508 eV
energy without entropy = -846.51292055 energy(sigma->0) = -846.47604357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1932523E-03 (-0.4227512E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6735389 magnetization
Broyden mixing:
rms(total) = 0.21991E-01 rms(broyden)= 0.21991E-01
rms(prec ) = 0.25603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
3.9684 3.0204 2.5985 2.5985 2.3084 2.3084 2.1886 2.1886 1.9364 1.8032
1.8032 1.6388 1.6388 1.3654 1.3654 1.1491 1.1491 1.1911 1.1911 1.2004
0.2408 0.8935 0.8935 0.2191 0.2191 0.6099 0.6099 0.3354 0.3354 0.8057
0.8057 0.0029 0.0223 0.4538 0.4538 0.1762 0.1762 0.2481 0.2481 0.7156
0.5219 0.5219 0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.58030876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88135192
PAW double counting = 82334.12532237 -81937.53485971
entropy T*S EENTRO = 0.05442135
eigenvalues EBANDS = -5198.67155272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45779833 eV
energy without entropy = -846.51221968 energy(sigma->0) = -846.47593878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 4866
total energy-change (2. order) :-0.3397517E-02 ( 0.4282121E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6742757 magnetization
Broyden mixing:
rms(total) = 0.16939E-01 rms(broyden)= 0.16825E-01
rms(prec ) = 0.18905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
5.0885 3.4072 2.5361 2.3568 2.1897 2.1897 2.1473 1.8687 1.8687 1.6247
1.6247 1.3675 1.3675 0.8808 0.8808 1.4404 1.0067 1.0067 0.5688 0.5688
0.1344 0.1344 0.0318 0.0029 0.0271 0.7506 0.7506 0.1403 0.5176 0.5176
0.2698 0.2698 0.9955 0.8763 0.8763 0.7430 0.7430 0.4318 0.5855 0.5855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.89274484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87647004
PAW double counting = 82329.44075455 -81932.84812245
entropy T*S EENTRO = 0.03884223
eigenvalues EBANDS = -5198.34422260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46119585 eV
energy without entropy = -846.50003808 energy(sigma->0) = -846.47414326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7668041E-03 (-0.2366174E-03)
number of electron 560.0000032 magnetization
augmentation part 41.6746169 magnetization
Broyden mixing:
rms(total) = 0.18635E-01 rms(broyden)= 0.18626E-01
rms(prec ) = 0.20992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
5.7121 3.3225 2.5922 2.3259 2.3259 2.3694 2.1381 1.9479 1.9479 1.6733
1.6733 1.3885 1.3885 1.4411 0.8877 0.8877 1.1655 1.1655 1.0211 0.9048
0.9048 0.7779 0.7779 0.5325 0.5325 0.1838 0.1838 0.0343 0.0116 0.0005
0.5603 0.5603 0.1336 0.2700 0.2700 0.2442 0.6112 0.6112 0.6326 0.6326
0.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.79966586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87604938
PAW double counting = 82330.86531855 -81934.27276050
entropy T*S EENTRO = 0.03772507
eigenvalues EBANDS = -5198.43645652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46196265 eV
energy without entropy = -846.49968772 energy(sigma->0) = -846.47453767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6296115E-04 (-0.9528239E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6745992 magnetization
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.19070E-01
rms(prec ) = 0.21411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
4.6201 3.4558 2.5829 2.2847 2.2847 2.3275 2.2139 1.9609 1.9609 1.4983
1.4983 1.6910 1.6910 1.6015 0.8901 0.8901 1.1238 1.1238 0.6607 0.6607
0.9428 0.9428 0.2735 0.2735 0.7687 0.7687 0.3707 0.3707 0.0264 0.0218
0.0030 0.1806 0.2442 0.2442 0.8352 0.6873 0.6873 0.6038 0.6038 0.4958
0.4958 0.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.82313250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87652653
PAW double counting = 82331.58033324 -81934.98780765
entropy T*S EENTRO = 0.03816334
eigenvalues EBANDS = -5198.41380987
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46189969 eV
energy without entropy = -846.50006302 energy(sigma->0) = -846.47462080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.4644205E-03 (-0.4467761E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6746976 magnetization
Broyden mixing:
rms(total) = 0.19455E-01 rms(broyden)= 0.19453E-01
rms(prec ) = 0.21793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.7232 3.5156 2.6339 2.2106 2.2106 2.3241 2.2609 1.6654 1.6654 2.0064
1.9851 0.8715 0.8715 1.6648 1.6648 1.5403 1.0696 1.0696 0.5714 0.5714
1.1111 1.1111 1.0424 1.0424 0.7382 0.7382 0.3677 0.3677 0.0277 0.0076
0.0077 0.0941 0.1728 0.1728 0.2171 0.5112 0.5112 0.7993 0.4143 0.6540
0.6540 0.5461 0.6531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.74520574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87575700
PAW double counting = 82331.07396299 -81934.48101220
entropy T*S EENTRO = 0.03670677
eigenvalues EBANDS = -5198.49040015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46236411 eV
energy without entropy = -846.49907088 energy(sigma->0) = -846.47459970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.2226343E-04 (-0.4980680E-05)
number of electron 560.0000032 magnetization
augmentation part 41.6747469 magnetization
Broyden mixing:
rms(total) = 0.20035E-01 rms(broyden)= 0.20035E-01
rms(prec ) = 0.22398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
3.4775 3.5106 2.6687 1.1330 1.1330 2.3112 2.0852 2.0852 2.1421 2.1421
2.0583 1.7042 1.7042 1.7446 1.7446 1.6481 1.0601 1.0601 1.1009 1.1009
1.0599 0.4925 0.4925 0.0518 0.0302 0.0017 0.0123 0.0638 0.1538 0.1538
0.7018 0.7018 0.3899 0.3899 0.9560 0.7953 0.7953 0.7714 0.2738 0.4448
0.4448 0.5304 0.5304 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.74799042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87575016
PAW double counting = 82331.08806901 -81934.49512416
entropy T*S EENTRO = 0.03671340
eigenvalues EBANDS = -5198.48763159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46238637 eV
energy without entropy = -846.49909977 energy(sigma->0) = -846.47462417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1170562E-04 (-0.1083101E-06)
number of electron 560.0000032 magnetization
augmentation part 41.6747533 magnetization
Broyden mixing:
rms(total) = 0.20015E-01 rms(broyden)= 0.20015E-01
rms(prec ) = 0.22376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
6.5188 2.9089 2.6758 2.2671 2.2353 2.2353 1.9951 1.9951 1.8432 1.8432
1.7170 1.4494 1.4494 1.2674 1.2674 0.9077 0.9077 1.2771 1.0602 1.0602
0.1005 0.0739 0.1563 0.1563 0.0025 0.0025 0.4171 0.4171 0.7751 0.7751
0.4856 0.4856 0.7101 0.7101 0.6059 0.6059 0.4485 0.2744 0.2744 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.74177363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87574458
PAW double counting = 82331.11186708 -81934.51898164
entropy T*S EENTRO = 0.03664847
eigenvalues EBANDS = -5198.49373017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46239808 eV
energy without entropy = -846.49904655 energy(sigma->0) = -846.47461424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 4353
total energy-change (2. order) :-0.1344965E-02 (-0.8221460E-04)
number of electron 560.0000032 magnetization
augmentation part 41.6751410 magnetization
Broyden mixing:
rms(total) = 0.17268E-01 rms(broyden)= 0.17251E-01
rms(prec ) = 0.20145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
7.1760 2.8664 2.4893 2.2725 2.2725 2.2713 1.9981 1.9698 1.9698 1.8511
1.8511 1.3373 1.3373 0.8980 0.8980 1.2920 1.2920 1.3364 1.1395 1.1395
0.9670 0.1006 0.0782 0.1571 0.1571 0.0025 0.0025 0.4306 0.4306 0.8589
0.7712 0.7712 0.3945 0.3945 0.6386 0.6386 0.5435 0.5435 0.4491 0.2412
0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.66413723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87644903
PAW double counting = 82333.70639704 -81937.11758950
entropy T*S EENTRO = 0.03258593
eigenvalues EBANDS = -5198.56527554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46374304 eV
energy without entropy = -846.49632898 energy(sigma->0) = -846.47460502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.1779900E-02 (-0.1737385E-03)
number of electron 560.0000033 magnetization
augmentation part 41.6750771 magnetization
Broyden mixing:
rms(total) = 0.20528E-01 rms(broyden)= 0.20516E-01
rms(prec ) = 0.23896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
9.3110 2.8522 2.4644 2.2756 2.2756 2.2176 2.0878 2.0878 1.9177 1.9177
1.8301 1.4635 1.4635 1.2202 1.2202 0.8363 0.8363 1.3644 1.1346 1.1346
1.0814 0.0953 0.0953 0.0404 0.0012 0.0037 0.1810 0.1810 0.4072 0.4072
0.4423 0.4423 0.6948 0.6948 0.8189 0.7621 0.7621 0.6330 0.6330 0.4591
0.3522 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.63616844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87604781
PAW double counting = 82334.61360102 -81938.02522021
entropy T*S EENTRO = 0.02967957
eigenvalues EBANDS = -5198.59128993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46552294 eV
energy without entropy = -846.49520251 energy(sigma->0) = -846.47541613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3205252E-03 (-0.7458008E-04)
number of electron 560.0000033 magnetization
augmentation part 41.6750674 magnetization
Broyden mixing:
rms(total) = 0.22338E-01 rms(broyden)= 0.22337E-01
rms(prec ) = 0.25518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
9.2935 2.8680 2.4272 2.2876 2.2876 2.2427 2.0607 2.0607 1.8633 1.8633
1.8275 1.4908 1.4908 1.3591 1.2327 1.2327 0.8282 0.8282 1.1583 1.1319
1.1319 0.2118 0.1510 0.6968 0.6968 0.0661 0.0068 0.0068 0.0122 0.1797
0.1797 0.4082 0.4082 0.4474 0.4474 0.8273 0.7397 0.7397 0.6698 0.6698
0.2891 0.3786 0.4936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.62444850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87565052
PAW double counting = 82335.47447131 -81938.88561198
entropy T*S EENTRO = 0.03024589
eigenvalues EBANDS = -5198.60333688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46520242 eV
energy without entropy = -846.49544830 energy(sigma->0) = -846.47528438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.1800348E-05 (-0.4563209E-05)
number of electron 560.0000033 magnetization
augmentation part 41.6750674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46036.55065623
-Hartree energ DENC = -78039.60579917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87540868
PAW double counting = 82335.65620967 -81939.06734974
entropy T*S EENTRO = 0.03021070
eigenvalues EBANDS = -5198.62171159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46520422 eV
energy without entropy = -846.49541492 energy(sigma->0) = -846.47527445
--------------------------------------------------------------------------------------------------------
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 -90.1285 2 -90.2421 3 -89.9189 4 -90.0784 5 -89.7803
6 -90.2597 7 -90.0280 8 -90.0538 9 -90.1959 10 -89.6389
11 -90.0655 12 -90.1913 13 -90.2544 14 -89.9840 15 -90.3024
16 -90.2237 17 -90.8767 18 -90.0865 19 -90.1577 20 -90.2338
21 -90.1538 22 -90.1015 23 -90.1318 24 -90.3984 25 -90.0770
26 -90.3490 27 -90.2384 28 -91.0441 29 -90.5078 30 -90.2863
31 -90.1205 32 -75.6335 33 -76.0707 34 -76.1446 35 -75.5931
36 -76.6153 37 -75.8732 38 -76.1440 39 -75.5030 40 -76.1530
41 -76.0034 42 -76.1563 43 -75.3181 44 -76.0787 45 -75.9784
46 -76.0890 47 -76.3610 48 -75.6449 49 -75.7767 50 -76.1068
51 -75.8111 52 -76.6002 53 -76.0607 54 -76.1579 55 -75.9275
56 -76.1516 57 -76.0619 58 -76.1486 59 -76.1128 60 -76.0266
61 -76.0031 62 -76.2361 63 -75.6474 64 -76.2971 65 -76.1385
66 -76.6077 67 -76.6546 68 -76.2369 69 -76.1151 70 -76.2584
71 -76.1698 72 -76.0717 73 -76.1446 74 -76.2688 75 -76.1630
76 -76.3918 77 -76.1921 78 -75.9986 79 -75.6616 80 -75.9105
81 -76.1091 82 -76.3098 83 -76.6553 84 -76.0623 85 -76.1557
86 -76.5810 87 -76.1642 88 -76.2882 89 -76.1397 90 -76.2307
91 -76.0858 92 -75.8577 93 -76.1066 94 -75.9804 95 -76.1085
96 -76.1055 97 -76.0150 98 -76.0606 99 -75.7174 100 -75.3346
101 -75.8393 102 -39.1008 103 -40.8315 104 -39.1313 105 -40.8084
106 -39.1007 107 -40.8629 108 -39.1290 109 -40.8655 110 -40.0882
111 -39.9910 112 -40.3216 113 -39.9374 114 -39.8566 115 -39.6658
116 -39.9580 117 -40.0359
E-fermi : -1.9927 XC(G=0): -6.1330 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7784 2.00000
3 -21.5951 2.00000
4 -21.4954 2.00000
5 -21.4849 2.00000
6 -21.4612 2.00000
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116 -7.9011 2.00000
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250 -3.1506 2.00000
251 -3.1212 2.00000
252 -3.1084 2.00000
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254 -3.0824 2.00000
255 -3.0579 2.00000
256 -3.0380 2.00000
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258 -2.9928 2.00000
259 -2.9799 2.00000
260 -2.9535 2.00000
261 -2.9405 2.00000
262 -2.9042 2.00000
263 -2.8825 2.00000
264 -2.8519 2.00000
265 -2.8403 2.00000
266 -2.7849 2.00000
267 -2.7519 2.00000
268 -2.7410 2.00000
269 -2.7128 2.00000
270 -2.6987 2.00001
271 -2.6747 2.00002
272 -2.6501 2.00003
273 -2.6150 2.00010
274 -2.5990 2.00016
275 -2.5682 2.00037
276 -2.5417 2.00072
277 -2.4658 2.00414
278 -2.3711 2.02232
279 -2.1583 1.99361
280 -2.1491 1.97045
281 2.7587 -0.00000
282 3.0131 -0.00000
283 3.6688 0.00000
284 4.1109 0.00000
285 4.2679 0.00000
286 4.2916 0.00000
287 4.5011 0.00000
288 4.6724 0.00000
289 4.7548 0.00000
290 4.9200 0.00000
291 4.9940 0.00000
292 5.0402 0.00000
293 5.1189 0.00000
294 5.2096 0.00000
295 5.2245 0.00000
296 5.3668 0.00000
297 5.3857 0.00000
298 5.4327 0.00000
299 5.5744 0.00000
300 5.5931 0.00000
301 5.6481 0.00000
302 5.7295 0.00000
303 5.8456 0.00000
304 5.8924 0.00000
305 5.9437 0.00000
306 5.9830 0.00000
307 6.0844 0.00000
308 6.1182 0.00000
309 6.1580 0.00000
310 6.1885 0.00000
311 6.2168 0.00000
312 6.3085 0.00000
313 6.3389 0.00000
314 6.3645 0.00000
315 6.3946 0.00000
316 6.4403 0.00000
317 6.4772 0.00000
318 6.5210 0.00000
319 6.5482 0.00000
320 6.5653 0.00000
321 6.5666 0.00000
322 6.5969 0.00000
323 6.6580 0.00000
324 6.6596 0.00000
325 6.6976 0.00000
326 6.7393 0.00000
327 6.7662 0.00000
328 6.8059 0.00000
329 6.8197 0.00000
330 6.8610 0.00000
331 6.8801 0.00000
332 6.9329 0.00000
333 6.9671 0.00000
334 6.9841 0.00000
335 6.9961 0.00000
336 7.0492 0.00000
337 7.0722 0.00000
338 7.0862 0.00000
339 7.1017 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0591 2.00000
2 -21.6918 2.00000
3 -21.6531 2.00000
4 -21.5805 2.00000
5 -21.5369 2.00000
6 -21.4343 2.00000
7 -21.4068 2.00000
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273 -2.6673 2.00002
274 -2.6315 2.00006
275 -2.6276 2.00007
276 -2.6129 2.00011
277 -2.5280 2.00102
278 -2.3941 2.01564
279 -2.1820 2.03722
280 -2.1425 1.95158
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283 3.8494 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.189 26.777 -0.002 -0.002 -0.001 -0.004 -0.003 -0.002
26.777 37.371 -0.003 -0.003 -0.001 -0.006 -0.005 -0.003
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-0.004 -0.006 7.982 -0.000 0.000 14.896 -0.001 0.000
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-0.002 -0.003 0.000 -0.000 7.982 0.000 -0.001 14.896
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.195 -0.002 0.073 -0.080 -0.002 -0.032
-7.078 3.882 -0.114 0.005 -0.041 0.046 0.000 0.019
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-0.032 0.019 0.046 -0.009 -1.966 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57506.25632 57423.52480-68893.41911 15.99839 303.37945 -161.46571
Hartree 67592.56301 67192.92851-56747.78830 36.76465 299.24923 -44.60079
E(xc) -2610.99500 -2609.32640 -2610.76592 0.80538 -0.14809 -0.36789
Local ************************117750.11149 -29.04945 -604.68815 160.82578
n-local -803.53572 -795.35753 -779.48013 -8.81411 -0.76374 -4.44088
augment 336.95249 331.34779 328.89886 -0.40710 0.23415 3.26345
Kinetic 10556.30414 10466.76751 10427.05356 -8.51257 3.01479 48.79507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6040993 -25.8070464 -41.7923537 6.7851900 0.2776401 2.0090406
in kB -11.9589637 -18.5873094 -30.1005932 4.8869764 0.1999679 1.4469947
external PRESSURE = -20.2156221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.623E+02 -.119E+03 -.649E+03 -.802E+02 0.122E+03 0.631E+03 0.178E+02 -.222E+01 0.184E+02 0.311E-01 -.951E-01 0.129E+00
-.236E+02 -.527E+02 0.302E+03 0.292E+02 0.658E+02 -.313E+03 -.568E+01 -.131E+02 0.111E+02 -.172E-01 -.102E-01 0.215E+00
0.405E+02 -.137E+03 -.819E+03 -.131E+02 0.123E+03 0.815E+03 -.275E+02 0.144E+02 0.444E+01 0.572E-01 -.358E-01 0.505E-01
0.535E+02 0.992E+02 -.912E+03 -.600E+02 -.103E+03 0.925E+03 0.646E+01 0.345E+01 -.132E+02 0.108E+00 0.648E-01 0.317E-01
-.129E+01 -.117E+02 -.498E+03 -.191E+02 0.365E+02 0.491E+03 0.205E+02 -.248E+02 0.746E+01 -.606E-01 -.397E-01 0.559E-01
-.907E+02 -.170E+03 -.941E+03 0.121E+03 0.164E+03 0.965E+03 -.305E+02 0.598E+01 -.237E+02 -.312E-01 -.603E-01 -.173E-01
-.101E+03 0.103E+02 -.922E+03 0.122E+03 0.209E+02 0.933E+03 -.213E+02 -.311E+02 -.104E+02 -.131E-01 -.317E-01 -.548E-01
0.819E+02 -.155E+03 -.693E+03 -.943E+02 0.180E+03 0.667E+03 0.124E+02 -.246E+02 0.255E+02 -.647E-02 -.230E-01 -.216E-02
-.106E+03 0.895E+02 -.916E+03 0.977E+02 -.121E+03 0.935E+03 0.812E+01 0.311E+02 -.198E+02 -.268E-01 0.184E-01 -.133E+00
0.160E+03 -.121E+03 -.864E+03 -.194E+03 0.132E+03 0.851E+03 0.339E+02 -.111E+02 0.139E+02 0.127E+00 -.794E-01 -.967E-01
-.122E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.112E-01 0.360E-01 -.123E-01
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.866E-02 0.307E-02 -.322E-01
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.124E-01 0.203E-01 -.158E-01
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.900E-02 -.419E-02 -.336E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.721E-02 0.264E-01 -.133E-01
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.269E-02 0.173E-02 -.295E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.525E-02 0.145E-01 -.144E-01
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.344E-02 -.273E-02 -.325E-01
-.309E+02 0.415E+02 -.298E+02 0.364E+02 -.449E+02 0.254E+02 -.544E+01 0.342E+01 0.441E+01 -.204E-01 0.703E-02 0.229E-01
0.461E+02 0.540E+02 -.957E+02 -.519E+02 -.587E+02 0.924E+02 0.582E+01 0.463E+01 0.325E+01 0.182E-01 0.180E-01 0.460E-02
0.500E+02 -.755E+02 -.149E+03 -.552E+02 0.820E+02 0.149E+03 0.522E+01 -.644E+01 0.122E+00 0.603E-03 -.862E-02 -.461E-02
-.261E+02 0.756E+02 -.160E+03 0.286E+02 -.834E+02 0.160E+03 -.251E+01 0.776E+01 -.356E+00 0.231E-03 0.705E-03 -.146E-01
0.261E+02 -.296E+01 -.197E+03 -.303E+02 0.231E+00 0.204E+03 0.416E+01 0.274E+01 -.657E+01 -.778E-02 -.841E-02 0.518E-02
-.795E+02 -.487E+02 -.151E+03 0.862E+02 0.536E+02 0.151E+03 -.659E+01 -.490E+01 0.520E-01 -.837E-01 -.637E-01 -.168E-01
-.157E+02 -.182E+02 -.194E+03 0.188E+02 0.184E+02 0.201E+03 -.317E+01 -.314E+00 -.742E+01 0.174E-01 -.170E-01 -.570E-01
0.490E+02 -.678E+02 -.203E+03 -.518E+02 0.718E+02 0.210E+03 0.274E+01 -.388E+01 -.697E+01 0.124E-01 -.811E-02 0.393E-02
-----------------------------------------------------------------------------------------------
-.990E+02 -.783E+02 0.537E+02 0.355E-12 0.000E+00 0.242E-11 0.989E+02 0.785E+02 -.626E+02 0.141E+00 -.263E+00 0.892E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.008893 0.133388 0.293612
3.59852 1.21201 7.19910 -0.080914 -0.053579 0.113523
2.94204 0.86506 14.26449 -0.002794 0.173963 -0.108706
0.93550 3.87752 3.50982 -0.000524 -0.039688 0.096486
0.86725 3.72603 10.84013 -0.043858 0.359365 -0.419170
3.38170 3.61775 5.35951 -0.002285 0.010393 0.072602
3.33676 3.38663 12.57214 -0.299612 -0.226240 0.073000
1.21249 6.15458 8.95201 -0.113053 -0.253050 0.382304
3.65594 6.08705 7.18763 -0.020383 0.005331 0.211251
3.07885 5.78988 14.37166 0.071819 0.021903 -0.024644
1.06302 8.73520 3.43736 0.006267 -0.006749 0.088455
0.81718 8.54004 10.86348 0.198312 -0.006608 -0.001894
3.46113 8.49872 5.35635 -0.008168 -0.035326 0.075600
3.31775 8.20099 12.62142 0.053019 -0.003738 0.087337
6.04509 1.69179 9.06343 0.021525 -0.032836 -0.049896
8.42924 0.96791 7.22369 0.097422 -0.005964 0.076898
7.88078 1.22179 14.48129 0.095704 0.033095 0.010228
5.77098 3.59982 3.48316 0.044722 -0.014460 0.113586
5.80366 4.14238 10.80307 -0.289570 0.830656 -0.135869
8.20936 3.39079 5.37960 0.027926 0.026438 0.072461
8.12370 3.45151 12.55894 0.101475 0.044801 0.122083
6.11699 6.61877 9.02632 -0.076278 -0.066730 0.274136
8.49158 5.89577 7.15046 0.063790 0.037256 0.185299
7.92520 6.44874 15.32263 0.114247 0.059086 0.146290
5.84218 8.47711 3.46119 0.038118 -0.002209 0.118715
5.70641 9.01642 10.85556 0.286910 -0.658027 0.665399
8.30775 8.28976 5.30811 -0.002719 0.007042 0.058563
8.14147 8.34629 12.78121 0.120643 0.153740 0.086148
9.38522 3.80349 15.24969 -0.004860 -0.043867 0.025076
5.24192 2.20554 15.29103 -0.092895 -0.016345 -0.128221
5.81593 4.91259 16.84552 0.371826 -0.074676 0.359770
0.65333 0.17188 2.42458 -0.001599 -0.001768 -0.003476
0.74994 0.30361 10.27605 -0.138799 0.044772 -0.203761
2.89341 2.36961 6.29161 0.003084 0.050742 -0.049420
2.95841 1.81143 12.92059 0.064424 -0.053005 0.095270
1.46045 2.64167 2.52413 0.007748 0.030193 -0.031304
1.47769 2.71859 9.72552 -0.038057 -0.232165 -0.236435
4.03057 4.79419 6.27937 0.017240 -0.111630 -0.085216
3.41744 4.27606 13.93566 0.024979 0.067298 0.055746
4.48867 3.03385 4.31613 0.056587 -0.012842 -0.059642
4.32554 3.67707 11.26406 -0.280624 -0.631747 1.090221
2.12600 4.26732 4.55778 -0.074530 0.021896 -0.056125
1.88917 3.95103 12.04136 -0.030022 0.063986 -0.105658
2.56083 0.70821 8.35057 0.078955 -0.012037 -0.114159
1.45481 0.70944 14.91739 -0.035976 -0.029298 -0.013153
0.09234 1.43359 7.87808 -0.091895 0.009705 -0.135311
8.73217 2.27172 15.43298 -0.056636 0.008635 -0.028619
0.45069 5.09392 2.57366 0.003603 0.008048 -0.003518
0.64666 5.15975 10.10701 -0.253379 0.217357 -0.500591
2.96019 7.25541 6.28748 -0.015887 0.090870 -0.091475
3.61892 6.69668 13.12200 -0.036757 -0.004937 0.012687
1.57142 7.45479 2.50207 0.003549 -0.007058 -0.024787
1.35941 7.60751 9.65855 -0.010261 0.099750 0.009793
4.06550 9.69238 6.28906 0.020399 -0.074723 -0.064779
3.64162 9.19540 13.87050 -0.008886 -0.089221 -0.012991
4.59993 7.91068 4.35144 0.048653 0.011392 -0.045658
4.24174 8.50351 11.33393 0.354510 0.203002 -0.411413
2.23129 9.13437 4.50555 -0.061997 0.021303 -0.053088
1.77219 8.46836 12.17868 0.015296 -0.039137 -0.006778
2.65578 5.64968 8.40041 0.093797 0.034474 -0.154632
0.23574 6.28246 7.66394 -0.052548 0.064767 -0.156609
9.00187 5.29353 15.89989 0.046571 -0.088822 -0.050509
5.39286 9.64919 2.45196 0.016629 -0.008281 -0.017781
5.56414 0.80571 10.34677 0.105157 -0.026420 0.164633
7.92117 1.92295 6.01240 -0.030127 0.063976 -0.040776
7.60102 1.97721 13.04761 -0.020376 -0.059911 -0.011722
6.29447 2.33133 2.54012 -0.012669 0.012060 -0.026629
6.37552 3.18754 9.61375 0.082011 -0.099031 0.106177
8.52188 4.35878 6.64657 -0.013600 -0.124381 -0.119288
8.93810 4.19643 13.73147 -0.021084 0.003444 -0.039710
9.45771 3.23266 4.35854 0.090287 -0.015100 -0.070774
9.17844 3.20512 11.41567 1.006046 -0.354788 -1.739271
6.93539 3.97313 4.56129 -0.078099 0.015937 -0.056406
6.84049 4.26541 12.05116 -0.048842 0.043199 -0.040674
7.34988 0.97375 8.43341 -0.054272 0.013803 -0.007247
6.46336 1.06147 15.30924 0.117393 -0.094778 -0.019695
4.90850 1.83569 7.92020 0.029362 0.003452 -0.002060
3.79892 1.49359 15.52033 -0.049388 -0.079947 0.021814
5.35614 4.78866 2.48025 -0.000518 0.017812 -0.043124
5.68422 5.66589 10.26642 -0.184538 0.108291 -0.429685
8.00619 6.80270 5.89388 -0.031619 0.077544 -0.078118
8.05162 7.01599 13.76176 -0.024955 -0.028622 -0.038785
6.33458 7.19421 2.52223 0.007819 0.010748 -0.027194
6.27448 8.11851 9.63065 0.002067 0.083700 -0.133295
8.62408 9.22829 6.60010 0.004330 -0.074040 -0.073893
8.57025 9.54982 13.94198 -0.043084 0.001500 -0.068718
9.55504 8.15649 4.28762 0.096058 -0.010749 -0.058151
9.08290 8.09782 11.38952 -1.008126 0.286174 2.078087
7.03777 8.88650 4.49301 -0.093178 0.043288 -0.076300
6.71091 8.84600 12.16733 -0.086788 0.021277 -0.093681
7.51958 6.08489 8.43223 0.013341 -0.016404 -0.096243
6.47232 5.76146 15.58097 -0.123891 -0.040631 -0.058970
5.02470 6.66391 7.83341 -0.039889 0.016099 -0.131849
3.94365 5.90770 15.75829 -0.069921 0.059498 -0.133152
5.37283 3.41405 16.34284 0.059002 0.060718 0.031887
5.25407 2.70719 13.71493 0.081452 0.044952 -0.073370
8.17883 7.66648 16.39959 0.042793 -0.019099 -0.024139
1.17059 3.60822 15.76416 -0.074500 0.070576 -0.009557
1.56471 6.34014 14.64335 0.023997 0.017022 -0.100464
7.06871 4.55275 17.91958 -0.071701 0.057272 -0.176873
4.77374 5.63892 17.93182 0.178886 0.042337 0.380361
0.96103 1.11568 2.52083 -0.000977 -0.023908 -0.006629
1.90207 2.92574 1.70741 0.004970 -0.018518 0.010627
0.89076 5.98822 2.57460 0.002731 -0.007188 0.000768
2.00258 7.70348 1.66802 -0.002530 -0.014076 0.026903
5.72800 0.84158 2.53904 0.002776 -0.016984 -0.020827
6.67070 2.59686 1.68494 0.002825 -0.012686 0.011968
5.73064 5.71084 2.54542 0.011337 0.005814 0.000147
6.72419 7.44694 1.66909 0.007734 -0.019223 0.021598
5.95227 2.26259 13.18251 -0.011645 0.035806 0.009206
0.76781 0.15081 14.50161 0.046713 0.038327 0.006430
7.55388 8.40938 16.35893 0.021963 0.036348 0.018630
1.45009 2.67043 15.79316 0.024549 -0.017691 -0.009720
1.09449 5.99969 15.42493 -0.106984 -0.003068 0.069433
7.83552 5.15247 17.89521 0.025571 -0.090855 -0.042151
5.17855 5.66703 18.82370 -0.079008 -0.105185 -0.328128
3.60069 6.36636 16.54134 -0.043951 0.074425 0.061350
-----------------------------------------------------------------------------------
total drift: -0.007984 -0.019343 0.047508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4652042181 eV
energy without entropy= -846.4954149222 energy(sigma->0) = -846.47527445
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.980 0.497 2.107
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.476 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.992 0.505 2.128
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.626 0.995 0.524 2.145
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
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 0.636 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.463 2.018
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.518 2.116
28 0.598 0.883 0.424 1.904
29 0.622 0.952 0.471 2.045
30 0.623 0.971 0.493 2.088
31 0.609 0.917 0.447 1.973
32 1.239 2.976 0.009 4.224
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.235 2.971 0.006 4.212
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.238 3.006 0.006 4.250
40 1.235 2.991 0.006 4.231
41 1.234 2.979 0.005 4.218
42 1.234 2.992 0.005 4.231
43 1.237 3.005 0.006 4.247
44 1.235 2.991 0.006 4.232
45 1.239 2.969 0.010 4.217
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.974 0.009 4.222
49 1.232 2.999 0.005 4.235
50 1.235 2.988 0.006 4.229
51 1.238 2.990 0.006 4.234
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 2.983 0.007 4.230
56 1.235 2.992 0.006 4.232
57 1.232 3.005 0.005 4.242
58 1.234 2.993 0.005 4.232
59 1.234 2.996 0.005 4.235
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.240 2.973 0.009 4.222
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.007 0.005 4.241
72 1.232 3.021 0.006 4.259
73 1.233 2.997 0.005 4.234
74 1.238 2.999 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
79 1.239 2.974 0.009 4.223
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.228 2.965 0.004 4.198
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.011 0.004 4.244
88 1.238 2.951 0.005 4.195
89 1.233 2.996 0.005 4.234
90 1.229 2.982 0.004 4.216
91 1.232 3.008 0.005 4.244
92 1.238 2.975 0.006 4.219
93 1.231 3.007 0.005 4.243
94 1.241 2.985 0.010 4.235
95 1.227 3.000 0.004 4.231
96 1.245 2.979 0.010 4.235
97 1.244 2.952 0.011 4.207
98 1.245 2.957 0.011 4.213
99 1.244 2.963 0.011 4.218
100 1.245 2.932 0.010 4.188
101 1.248 2.939 0.011 4.198
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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.152 0.006 0.000 0.158
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.26 16.08 363.46
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1500.618
User time (sec): 1117.025
System time (sec): 383.593
Elapsed time (sec): 1503.192
Maximum memory used (kb): 962124.
Average memory used (kb): N/A
Minor page faults: 511720
Major page faults: 0
Voluntary context switches: 83703