./iterations/neb0_image09_iter1_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 19:26:34
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.614- 39 1.62 94 1.63 99 1.64 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.657 0.653- 92 1.64 97 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.216 0.653- 95 1.61 78 1.63 96 1.64 76 1.67
31 0.632 0.478 0.720- 100 1.59 95 1.61 92 1.64 101 1.86
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.657- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.371 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.63 12 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.936 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.978 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.676 0.568 0.664- 24 1.64 31 1.64
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.615 0.675- 117 1.10 10 1.63
95 0.569 0.332 0.701- 30 1.61 31 1.61
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.621- 114 0.98 10 1.64
100 0.760 0.433 0.757- 115 0.94 31 1.59
101 0.526 0.576 0.772- 116 0.91 31 1.86
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.234 0.564- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.145 0.267 0.672- 98 0.98
114 0.106 0.618 0.654- 99 0.98
115 0.833 0.493 0.765- 100 0.94
116 0.555 0.554 0.808- 101 0.91
117 0.372 0.696 0.705- 94 1.10
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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304392880 0.089526120 0.609459710
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340249380 0.350646780 0.537156090
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318158180 0.597877650 0.614104870
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339186630 0.841258690 0.538630220
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812445580 0.121878530 0.616509460
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831526380 0.353804220 0.536188140
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816157750 0.657469280 0.652993010
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834465250 0.856504590 0.545182470
0.964275880 0.388813800 0.650561050
0.545400870 0.215506230 0.653428310
0.632131260 0.477720540 0.719878820
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.308066600 0.188631130 0.552958060
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353307490 0.441637200 0.595565770
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191134270 0.405744090 0.514712260
0.260968990 0.073721060 0.356579720
0.150848770 0.076037370 0.636766610
0.007642540 0.148162020 0.336411780
0.895850950 0.231360630 0.657426850
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373999060 0.687929470 0.559899920
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371465260 0.942798130 0.592209180
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180543230 0.868288470 0.519879500
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935677780 0.546836000 0.676641070
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780784280 0.200243350 0.555741670
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913802640 0.430481450 0.586423850
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699513700 0.437242170 0.514788910
0.752439570 0.100971920 0.360115750
0.668159020 0.095351840 0.651475020
0.501895550 0.189427200 0.338209490
0.395003440 0.147493630 0.663449620
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823084390 0.719419440 0.586900530
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885354060 0.978489130 0.593342520
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687112550 0.908988260 0.519538950
0.769855280 0.625497020 0.360065400
0.676354100 0.568088180 0.663845940
0.513820880 0.684917630 0.334504850
0.399718440 0.615492900 0.674501010
0.568504360 0.331766450 0.701342870
0.545178040 0.278027960 0.588234740
0.831570330 0.782606460 0.699345360
0.120929090 0.364737080 0.671759460
0.160049980 0.651188220 0.621483230
0.760484780 0.432531070 0.756959500
0.526079710 0.576423590 0.771773050
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613720250 0.233797540 0.563607520
0.081266350 0.018877890 0.618298760
0.770300640 0.860771020 0.695528830
0.145435840 0.267100940 0.672418650
0.105647810 0.617600210 0.653685020
0.832732750 0.492725560 0.765388640
0.554892950 0.553839200 0.807515650
0.372367090 0.695989740 0.705398050
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30439288 0.08952612 0.60945971
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34024938 0.35064678 0.53715609
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31815818 0.59787765 0.61410487
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33918663 0.84125869 0.53863022
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81244558 0.12187853 0.61650946
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83152638 0.35380422 0.53618814
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81615775 0.65746928 0.65299301
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83446525 0.85650459 0.54518247
0.96427588 0.38881380 0.65056105
0.54540087 0.21550623 0.65342831
0.63213126 0.47772054 0.71987882
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30806660 0.18863113 0.55295806
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35330749 0.44163720 0.59556577
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19113427 0.40574409 0.51471226
0.26096899 0.07372106 0.35657972
0.15084877 0.07603737 0.63676661
0.00764254 0.14816202 0.33641178
0.89585095 0.23136063 0.65742685
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37399906 0.68792947 0.55989992
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37146526 0.94279813 0.59220918
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18054323 0.86828847 0.51987950
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93567778 0.54683600 0.67664107
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78078428 0.20024335 0.55574167
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91380264 0.43048145 0.58642385
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69951370 0.43724217 0.51478891
0.75243957 0.10097192 0.36011575
0.66815902 0.09535184 0.65147502
0.50189555 0.18942720 0.33820949
0.39500344 0.14749363 0.66344962
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82308439 0.71941944 0.58690053
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88535406 0.97848913 0.59334252
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68711255 0.90898826 0.51953895
0.76985528 0.62549702 0.36006540
0.67635410 0.56808818 0.66384594
0.51382088 0.68491763 0.33450485
0.39971844 0.61549290 0.67450101
0.56850436 0.33176645 0.70134287
0.54517804 0.27802796 0.58823474
0.83157033 0.78260646 0.69934536
0.12092909 0.36473708 0.67175946
0.16004998 0.65118822 0.62148323
0.76048478 0.43253107 0.75695950
0.52607971 0.57642359 0.77177305
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61372025 0.23379754 0.56360752
0.08126635 0.01887789 0.61829876
0.77030064 0.86077102 0.69552883
0.14543584 0.26710094 0.67241865
0.10564781 0.61760021 0.65368502
0.83273275 0.49272556 0.76538864
0.55489295 0.55383920 0.80751565
0.37236709 0.69598974 0.70539805
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96610163 0.87237116 14.27822706
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31549884 3.41681443 12.58432099
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10023512 5.82591114 14.38705238
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30514306 8.19749388 12.61885643
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91672971 1.18762340 14.44338635
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10265914 3.44758154 12.56164416
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95290229 6.40659105 15.29811128
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13129642 8.34605481 12.77236045
9.39621274 3.78872609 15.24113610
5.31456061 2.09996167 15.30830935
6.15968928 4.65506181 16.86509063
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00189953 1.83808209 12.95452448
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44274124 4.30345420 13.95272428
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86247349 3.95370025 12.05851412
2.54296535 0.71836160 8.35383557
1.46991869 0.74093247 14.91796437
0.07447136 1.44373813 7.88134753
8.72945833 2.25445201 15.40198587
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64436652 6.70340489 13.11715616
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.61967636 9.18692667 13.87408716
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75927101 8.46088070 12.17957056
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11754371 5.32854497 15.85213046
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60821188 1.95123528 13.01973801
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90438534 4.19474900 13.73855030
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81628534 4.26062762 12.06030985
7.33201195 0.98390270 8.43667655
6.51075530 0.92913884 15.26254830
4.89063085 1.84583925 7.92346370
3.84903992 1.43722513 15.54308539
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02039768 7.01025324 13.74971781
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62717327 9.53471120 13.90063869
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69544456 8.85747248 12.17159227
7.50171620 6.09504312 8.43549697
6.59061078 5.53563301 15.55237025
5.00683508 6.67405656 7.83667258
3.89498439 5.99755978 15.80199382
5.53968841 3.23283845 16.43083633
5.31238928 2.70919341 13.78097525
8.10308740 7.62596778 16.38403930
1.17837175 3.55411482 15.73776567
1.55957822 6.34538640 14.55991024
7.41040705 4.21472116 17.73380494
5.12628904 5.61685592 18.08085205
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98028651 2.27819804 13.20401662
0.79188532 0.18395220 14.48530549
7.50605593 8.38762827 16.29462686
1.41717336 2.60271703 15.75320896
1.02946607 6.01809408 15.31432347
8.11441439 4.80127553 17.93128013
5.40705447 5.39678639 18.91821824
3.62846408 6.78194674 16.52583979
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1352
Maximum index for augmentation-charges 1352 (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) : 0.4235582E+04 (-0.2386248E+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 = 46181.29641232
-Hartree energ DENC = -76288.11135144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75772231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00988783
eigenvalues EBANDS = -1930.43024208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.58234534 eV
energy without entropy = 4235.57245751 energy(sigma->0) = 4235.57904940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4662769E+04 (-0.4563033E+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 = 46181.29641232
-Hartree energ DENC = -76288.11135144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75772231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00677081
eigenvalues EBANDS = -6593.19651472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.18704432 eV
energy without entropy = -427.19381513 energy(sigma->0) = -427.18930126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5149555E+03 (-0.5127289E+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 = 46181.29641232
-Hartree energ DENC = -76288.11135144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75772231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01843667
eigenvalues EBANDS = -7108.16366157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.14252531 eV
energy without entropy = -942.16096198 energy(sigma->0) = -942.14867087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1230650E+02 (-0.1226158E+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 = 46181.29641232
-Hartree energ DENC = -76288.11135144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75772231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01820881
eigenvalues EBANDS = -7120.46993328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.44902488 eV
energy without entropy = -954.46723369 energy(sigma->0) = -954.45509449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4055546E+00 (-0.4050370E+00)
number of electron 560.0000436 magnetization
augmentation part 51.8845227 magnetization
Broyden mixing:
rms(total) = 0.81284E+01 rms(broyden)= 0.81228E+01
rms(prec ) = 0.84408E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -76288.11135144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.75772231
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01804380
eigenvalues EBANDS = -7120.87532284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.85457946 eV
energy without entropy = -954.87262325 energy(sigma->0) = -954.86059406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082545E+03 (-0.4713805E+02)
number of electron 560.0000367 magnetization
augmentation part 42.2240547 magnetization
Broyden mixing:
rms(total) = 0.37697E+01 rms(broyden)= 0.37673E+01
rms(prec ) = 0.38027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -77604.54031648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.66498966
PAW double counting = 45902.91278706 -45506.28570577
entropy T*S EENTRO = 0.01177490
eigenvalues EBANDS = -5756.37717590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60006323 eV
energy without entropy = -846.61183813 energy(sigma->0) = -846.60398820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4951759E+00 (-0.1448101E+01)
number of electron 560.0000365 magnetization
augmentation part 41.5469607 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.2758 1.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -77819.99061671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.71092750
PAW double counting = 65555.64185939 -65158.67242090
entropy T*S EENTRO = 0.01174325
eigenvalues EBANDS = -5551.81996321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10488737 eV
energy without entropy = -846.11663062 energy(sigma->0) = -846.10880179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3665172E+00 (-0.9550854E-01)
number of electron 560.0000367 magnetization
augmentation part 41.7594715 magnetization
Broyden mixing:
rms(total) = 0.59889E+00 rms(broyden)= 0.59888E+00
rms(prec ) = 0.61708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0855 1.0855 2.5075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -77925.41337047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.65803499
PAW double counting = 75539.80495522 -75142.88711189
entropy T*S EENTRO = 0.01297695
eigenvalues EBANDS = -5449.92743825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.73837014 eV
energy without entropy = -845.75134709 energy(sigma->0) = -845.74269579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.7788873E-01 (-0.4300447E-01)
number of electron 560.0000367 magnetization
augmentation part 41.6848500 magnetization
Broyden mixing:
rms(total) = 0.87896E-01 rms(broyden)= 0.87848E-01
rms(prec ) = 0.10121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.5190 1.0335 1.0335 1.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78061.73918797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59735665
PAW double counting = 83465.64180988 -83069.29224508
entropy T*S EENTRO = 0.01375689
eigenvalues EBANDS = -5318.89555508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66048141 eV
energy without entropy = -845.67423830 energy(sigma->0) = -845.66506704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6272205E-02 (-0.6710889E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6451059 magnetization
Broyden mixing:
rms(total) = 0.59038E-01 rms(broyden)= 0.59004E-01
rms(prec ) = 0.70819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5523 1.6404 1.0209 1.0209 0.6999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78089.12819952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12625700
PAW double counting = 82999.72511092 -82603.33506598
entropy T*S EENTRO = 0.01650782
eigenvalues EBANDS = -5292.07240275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.65420920 eV
energy without entropy = -845.67071702 energy(sigma->0) = -845.65971181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8757247E-02 (-0.8056035E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6572573 magnetization
Broyden mixing:
rms(total) = 0.38708E-01 rms(broyden)= 0.38643E-01
rms(prec ) = 0.51997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
2.5440 1.8329 1.0070 1.0070 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78104.95552402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26114354
PAW double counting = 82782.91919553 -82386.44111793
entropy T*S EENTRO = 0.02269356
eigenvalues EBANDS = -5276.46542595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64545196 eV
energy without entropy = -845.66814552 energy(sigma->0) = -845.65301648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) : 0.1045178E-01 (-0.1100671E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6583485 magnetization
Broyden mixing:
rms(total) = 0.30852E-01 rms(broyden)= 0.30760E-01
rms(prec ) = 0.40925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
2.5119 2.3922 1.0394 1.0394 0.9803 0.9803 0.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78120.25021865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35514966
PAW double counting = 82597.71800854 -82201.19823268
entropy T*S EENTRO = 0.03066303
eigenvalues EBANDS = -5261.30395339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63500018 eV
energy without entropy = -845.66566320 energy(sigma->0) = -845.64522119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4119355E-02 (-0.5605553E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6584663 magnetization
Broyden mixing:
rms(total) = 0.30544E-01 rms(broyden)= 0.30506E-01
rms(prec ) = 0.37708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.5661 2.5661 1.0758 1.0758 0.9266 0.9266 0.7256 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78135.43903714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45330397
PAW double counting = 82435.40710863 -82038.84457298
entropy T*S EENTRO = 0.03307608
eigenvalues EBANDS = -5246.25434268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63088082 eV
energy without entropy = -845.66395690 energy(sigma->0) = -845.64190618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3986595E-03 (-0.5959766E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6610916 magnetization
Broyden mixing:
rms(total) = 0.31812E-01 rms(broyden)= 0.31508E-01
rms(prec ) = 0.39554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.9161 2.5321 1.1553 1.1553 0.9289 0.8925 0.8925 0.5198 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78145.02433891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49304572
PAW double counting = 82408.03763969 -82011.45649919
entropy T*S EENTRO = 0.03537086
eigenvalues EBANDS = -5236.72928365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63048216 eV
energy without entropy = -845.66585302 energy(sigma->0) = -845.64227245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.1325238E-02 (-0.1914105E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6613731 magnetization
Broyden mixing:
rms(total) = 0.25579E-01 rms(broyden)= 0.25201E-01
rms(prec ) = 0.30349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.8831 2.5332 1.1581 1.1581 0.9455 0.8585 0.8585 0.5437 0.5437 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78157.60883515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54140977
PAW double counting = 82400.33857609 -82003.74001170
entropy T*S EENTRO = 0.04316884
eigenvalues EBANDS = -5224.21704808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62915692 eV
energy without entropy = -845.67232576 energy(sigma->0) = -845.64354654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1229679E-03 (-0.2128229E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6611830 magnetization
Broyden mixing:
rms(total) = 0.24072E-01 rms(broyden)= 0.24052E-01
rms(prec ) = 0.29458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.9293 2.5130 1.2071 1.1017 1.0343 0.9083 0.9083 0.5418 0.4909 0.4909
0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78159.25446308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54351905
PAW double counting = 82417.29431231 -82020.69863679
entropy T*S EENTRO = 0.04596381
eigenvalues EBANDS = -5222.57331256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62903396 eV
energy without entropy = -845.67499777 energy(sigma->0) = -845.64435523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2150411E-03 (-0.1938128E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6614086 magnetization
Broyden mixing:
rms(total) = 0.25465E-01 rms(broyden)= 0.25463E-01
rms(prec ) = 0.30535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.9545 2.5125 1.4781 1.1472 1.1472 0.9725 0.9725 0.9519 0.6265 0.6265
0.4380 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78158.74625042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54386713
PAW double counting = 82411.92070410 -82015.32377684
entropy T*S EENTRO = 0.04434757
eigenvalues EBANDS = -5223.08172385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.62924900 eV
energy without entropy = -845.67359656 energy(sigma->0) = -845.64403152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) :-0.8428969E-03 (-0.6225924E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6602198 magnetization
Broyden mixing:
rms(total) = 0.24415E-01 rms(broyden)= 0.24398E-01
rms(prec ) = 0.28808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
1.9928 2.9844 2.5289 1.5684 0.9674 0.9674 1.0069 1.0069 0.7012 0.6902
0.6902 0.4851 0.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78158.21767737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54996987
PAW double counting = 82406.31307260 -82009.71642062
entropy T*S EENTRO = 0.03914821
eigenvalues EBANDS = -5223.61176790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63009189 eV
energy without entropy = -845.66924011 energy(sigma->0) = -845.64314130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) :-0.3146808E-02 (-0.2086724E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6587966 magnetization
Broyden mixing:
rms(total) = 0.23051E-01 rms(broyden)= 0.23013E-01
rms(prec ) = 0.26410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
3.5385 2.2763 2.5561 2.2175 1.0469 1.0469 1.0353 1.0353 0.8400 0.8400
0.7357 0.7357 0.4669 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78163.97574061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56698661
PAW double counting = 82442.02725300 -82045.43162617
entropy T*S EENTRO = 0.03262091
eigenvalues EBANDS = -5217.86631576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63323870 eV
energy without entropy = -845.66585962 energy(sigma->0) = -845.64411234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3921
total energy-change (2. order) :-0.4875073E-02 (-0.3648732E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6575665 magnetization
Broyden mixing:
rms(total) = 0.13859E-01 rms(broyden)= 0.13788E-01
rms(prec ) = 0.16055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3273
3.6415 2.4453 2.5501 2.1789 1.1913 1.1913 1.0291 1.0291 0.8126 0.8126
0.7282 0.7282 0.6387 0.4665 0.4665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78171.58400019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59313540
PAW double counting = 82475.51071399 -82078.91673053
entropy T*S EENTRO = 0.02766853
eigenvalues EBANDS = -5210.28248430
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63811377 eV
energy without entropy = -845.66578231 energy(sigma->0) = -845.64733662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) :-0.2872970E-02 (-0.3269969E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6570464 magnetization
Broyden mixing:
rms(total) = 0.18899E-01 rms(broyden)= 0.18880E-01
rms(prec ) = 0.21336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
3.8609 2.1017 2.5938 2.3005 0.7916 1.2210 1.2210 0.9904 0.9904 0.9011
0.9011 0.8020 0.8020 0.6939 0.4678 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78171.19001311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59177670
PAW double counting = 82473.37368290 -82076.77991071
entropy T*S EENTRO = 0.02570143
eigenvalues EBANDS = -5210.67580726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64098675 eV
energy without entropy = -845.66668818 energy(sigma->0) = -845.64955389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.8521436E-03 (-0.2468413E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6575160 magnetization
Broyden mixing:
rms(total) = 0.17507E-01 rms(broyden)= 0.17504E-01
rms(prec ) = 0.19367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
4.2416 1.7961 1.7961 2.6335 2.2514 1.2715 1.2715 1.0443 0.9788 0.9788
0.8493 0.8493 0.7371 0.6925 0.4681 0.4681 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78173.99155539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59481353
PAW double counting = 82486.13705170 -82089.54578119
entropy T*S EENTRO = 0.02756742
eigenvalues EBANDS = -5207.87581396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64013460 eV
energy without entropy = -845.66770202 energy(sigma->0) = -845.64932374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) : 0.1115974E-02 (-0.3613462E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6581614 magnetization
Broyden mixing:
rms(total) = 0.15350E-01 rms(broyden)= 0.15316E-01
rms(prec ) = 0.17065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
4.7630 2.1808 2.1808 2.7118 2.3941 1.1686 1.1686 1.1091 1.0291 1.0291
0.8850 0.8850 0.8757 0.6739 0.6495 0.6495 0.4681 0.4681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.56130091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60169910
PAW double counting = 82490.58772510 -82093.99826956
entropy T*S EENTRO = 0.03359266
eigenvalues EBANDS = -5204.31604832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63901863 eV
energy without entropy = -845.67261129 energy(sigma->0) = -845.65021618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4497
total energy-change (2. order) : 0.3634992E-02 (-0.5502591E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6583307 magnetization
Broyden mixing:
rms(total) = 0.24926E-01 rms(broyden)= 0.24784E-01
rms(prec ) = 0.28198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
4.7798 2.3903 2.3903 2.6929 2.3727 1.1708 1.1708 1.1532 0.8717 0.8717
0.9950 0.9950 0.9030 0.6827 0.6827 0.6513 0.4682 0.4682 0.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.47110821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61212560
PAW double counting = 82508.85558478 -82112.27025445
entropy T*S EENTRO = 0.04924537
eigenvalues EBANDS = -5198.42456002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63538364 eV
energy without entropy = -845.68462900 energy(sigma->0) = -845.65179876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8720924E-03 (-0.6752948E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6572286 magnetization
Broyden mixing:
rms(total) = 0.14063E-01 rms(broyden)= 0.14041E-01
rms(prec ) = 0.16938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3001
4.7526 2.3280 2.3280 2.6681 2.3308 1.4161 1.1472 1.1472 0.8883 0.8883
0.9537 0.9537 0.9108 0.6584 0.6406 0.6406 0.4681 0.4681 0.2064 0.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78184.58714166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61381809
PAW double counting = 82508.00355758 -82111.41865507
entropy T*S EENTRO = 0.05275078
eigenvalues EBANDS = -5197.31242457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63451154 eV
energy without entropy = -845.68726233 energy(sigma->0) = -845.65209514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.8746529E-03 (-0.8208561E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6574619 magnetization
Broyden mixing:
rms(total) = 0.18208E-01 rms(broyden)= 0.18196E-01
rms(prec ) = 0.21600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
4.7960 2.3061 2.3061 2.6377 2.3390 1.3642 1.1744 1.1744 0.9255 0.9255
0.9576 0.9389 0.9389 0.5902 0.5902 0.4684 0.4684 0.5897 0.4983 0.2979
0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.75320741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61092325
PAW double counting = 82506.73095036 -82110.14547170
entropy T*S EENTRO = 0.05116449
eigenvalues EBANDS = -5198.14332849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63538620 eV
energy without entropy = -845.68655068 energy(sigma->0) = -845.65244102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5437023E-04 (-0.2016762E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6581100 magnetization
Broyden mixing:
rms(total) = 0.19368E-01 rms(broyden)= 0.19367E-01
rms(prec ) = 0.22833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
4.8273 2.2368 2.2368 2.6309 2.3614 1.2363 1.2363 1.1765 0.9640 0.9640
0.9863 0.9384 0.9384 0.4900 0.4900 0.6503 0.6503 0.6319 0.4681 0.4681
0.3902 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.79893599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60862661
PAW double counting = 82508.23996211 -82111.65340953
entropy T*S EENTRO = 0.05125454
eigenvalues EBANDS = -5198.09652161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63544057 eV
energy without entropy = -845.68669510 energy(sigma->0) = -845.65252541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.8075901E-03 (-0.2698674E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6581765 magnetization
Broyden mixing:
rms(total) = 0.22256E-01 rms(broyden)= 0.22255E-01
rms(prec ) = 0.25830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
4.8739 2.0792 2.0792 2.5812 2.3840 0.7914 0.7914 1.2700 1.2700 1.0123
1.0123 1.1015 1.0161 0.9338 0.9338 0.6681 0.6681 0.4678 0.4678 0.5800
0.5800 0.4705 0.4705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.41515417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60600267
PAW double counting = 82511.16328459 -82114.57634270
entropy T*S EENTRO = 0.05000176
eigenvalues EBANDS = -5198.47762361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63624816 eV
energy without entropy = -845.68624992 energy(sigma->0) = -845.65291541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1349963E-02 (-0.9833597E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6585261 magnetization
Broyden mixing:
rms(total) = 0.27740E-01 rms(broyden)= 0.27738E-01
rms(prec ) = 0.31124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
4.8752 2.0919 2.0919 2.5829 2.3830 0.7610 0.7610 1.2676 1.2676 1.0242
1.0242 1.0940 1.0200 0.9335 0.9335 0.6756 0.6756 0.5889 0.5889 0.4678
0.4678 0.4706 0.4706 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.21473107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60026725
PAW double counting = 82514.50927978 -82117.92083443
entropy T*S EENTRO = 0.04897285
eigenvalues EBANDS = -5198.67413581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63759812 eV
energy without entropy = -845.68657097 energy(sigma->0) = -845.65392240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5389944E-04 (-0.3186700E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6593882 magnetization
Broyden mixing:
rms(total) = 0.29921E-01 rms(broyden)= 0.29921E-01
rms(prec ) = 0.33368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2084
4.9246 1.9513 1.9513 2.6405 2.3823 1.2326 1.2326 1.2422 1.2422 1.0399
1.0399 0.9848 0.9848 0.9135 0.9135 0.7166 0.7166 0.5952 0.5952 0.4681
0.4681 0.5512 0.5512 0.4359 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.30252682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59880800
PAW double counting = 82515.61225548 -82119.02357534
entropy T*S EENTRO = 0.04972470
eigenvalues EBANDS = -5198.58581354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63754422 eV
energy without entropy = -845.68726892 energy(sigma->0) = -845.65411912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.9322364E-04 (-0.2267823E-07)
number of electron 560.0000368 magnetization
augmentation part 41.6592260 magnetization
Broyden mixing:
rms(total) = 0.31627E-01 rms(broyden)= 0.31626E-01
rms(prec ) = 0.35254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
4.8298 2.4611 2.4611 2.6299 2.3897 1.9061 1.9061 0.7548 0.7548 1.1525
1.1525 1.0669 1.0669 1.0577 0.9944 0.9247 0.9247 0.6961 0.6961 0.6363
0.5265 0.4677 0.4677 0.4725 0.4725 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.33517912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60026976
PAW double counting = 82517.21692292 -82120.62857872
entropy T*S EENTRO = 0.05056570
eigenvalues EBANDS = -5198.55522128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63763744 eV
energy without entropy = -845.68820315 energy(sigma->0) = -845.65449268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.8702697E-03 (-0.3734616E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6586379 magnetization
Broyden mixing:
rms(total) = 0.36942E-01 rms(broyden)= 0.36941E-01
rms(prec ) = 0.40687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
4.8485 2.3813 2.3813 2.6260 2.3891 1.9082 1.9082 0.7588 0.7588 1.1564
1.1564 1.0846 1.0846 1.0625 0.9851 0.9063 0.9063 0.7055 0.7055 0.6484
0.5174 0.4677 0.4677 0.4733 0.4733 0.1961 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.98709339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59913898
PAW double counting = 82519.13927145 -82122.54964732
entropy T*S EENTRO = 0.05146316
eigenvalues EBANDS = -5198.90522391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63850771 eV
energy without entropy = -845.68997087 energy(sigma->0) = -845.65566210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.1029464E-02 (-0.1540192E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6587385 magnetization
Broyden mixing:
rms(total) = 0.32289E-01 rms(broyden)= 0.32281E-01
rms(prec ) = 0.35242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
5.0907 2.4748 2.4748 1.9311 1.9311 1.8446 2.4873 2.4873 1.2981 1.2981
0.7735 0.7735 1.1286 1.0408 1.0408 0.8665 0.8665 0.8970 0.7318 0.7318
0.6218 0.5653 0.5653 0.4676 0.4676 0.4743 0.4743 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.57202849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60066324
PAW double counting = 82519.09888502 -82122.51007846
entropy T*S EENTRO = 0.04642725
eigenvalues EBANDS = -5199.31698905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63953718 eV
energy without entropy = -845.68596443 energy(sigma->0) = -845.65501293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4434
total energy-change (2. order) :-0.2320313E-02 (-0.5291679E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6586472 magnetization
Broyden mixing:
rms(total) = 0.29020E-01 rms(broyden)= 0.28996E-01
rms(prec ) = 0.30877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
6.4123 4.2092 1.9135 1.9135 2.6239 2.6239 2.0028 2.0028 1.3023 1.3023
0.7763 0.7763 1.0544 1.0544 1.0127 1.0127 0.8674 0.8674 0.7871 0.7871
0.6642 0.6642 0.6575 0.5326 0.4677 0.4677 0.4732 0.4732 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.63456804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59550585
PAW double counting = 82524.98327509 -82128.39406157
entropy T*S EENTRO = 0.03963841
eigenvalues EBANDS = -5199.24523055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64185749 eV
energy without entropy = -845.68149590 energy(sigma->0) = -845.65507029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) :-0.1747918E-02 (-0.6128716E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6584425 magnetization
Broyden mixing:
rms(total) = 0.19655E-01 rms(broyden)= 0.19598E-01
rms(prec ) = 0.20743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
6.4200 4.3714 1.9135 1.9135 2.6246 2.6246 1.9900 1.9900 1.2998 1.2998
0.7764 0.7764 1.0546 1.0546 1.0115 1.0115 0.8674 0.8674 0.7839 0.7839
0.6606 0.6606 0.6536 0.5328 0.4676 0.4676 0.4733 0.4733 0.3782 0.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.17633573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58852825
PAW double counting = 82519.42685145 -82122.83915744
entropy T*S EENTRO = 0.03208179
eigenvalues EBANDS = -5199.68915704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64360541 eV
energy without entropy = -845.67568720 energy(sigma->0) = -845.65429934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4334752E-03 (-0.2391535E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6590588 magnetization
Broyden mixing:
rms(total) = 0.22146E-01 rms(broyden)= 0.22143E-01
rms(prec ) = 0.23493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
6.4283 4.3343 1.9138 1.9138 2.6101 2.6101 1.9870 1.9870 1.2998 1.2998
0.7764 0.7764 1.0578 1.0578 1.0168 1.0168 0.8638 0.8638 0.7880 0.7880
0.6631 0.6631 0.6618 0.5359 0.4677 0.4677 0.4733 0.4733 0.3788 0.0436
0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.14915645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58872821
PAW double counting = 82519.05656212 -82122.46894307
entropy T*S EENTRO = 0.03194048
eigenvalues EBANDS = -5199.71675350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64403888 eV
energy without entropy = -845.67597936 energy(sigma->0) = -845.65468571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.1450266E-04 (-0.4900550E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6590362 magnetization
Broyden mixing:
rms(total) = 0.22592E-01 rms(broyden)= 0.22592E-01
rms(prec ) = 0.23950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
6.4742 4.4523 1.9132 1.9132 2.6426 2.6426 2.2623 1.5462 1.2915 1.2915
0.7764 0.7764 1.1564 1.0297 1.0297 1.0075 0.8792 0.8792 0.7827 0.7827
0.6829 0.6829 0.6596 0.5419 0.4676 0.4676 0.4735 0.4735 0.3807 0.1645
0.1645 0.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.16545762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58860436
PAW double counting = 82518.73488095 -82122.14721710
entropy T*S EENTRO = 0.03199679
eigenvalues EBANDS = -5199.70044408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64405339 eV
energy without entropy = -845.67605017 energy(sigma->0) = -845.65471898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.8512363E-04 (-0.2819722E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6590712 magnetization
Broyden mixing:
rms(total) = 0.22248E-01 rms(broyden)= 0.22248E-01
rms(prec ) = 0.23614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2649
6.4778 3.5992 1.9347 1.9347 2.6748 2.6748 1.9694 1.9694 0.8494 1.2983
1.2983 0.7777 0.7777 1.0671 1.0490 1.0490 0.9147 0.9147 0.8550 0.8550
0.7492 0.7492 0.5404 0.5404 0.6724 0.5622 0.5622 0.4676 0.4676 0.4745
0.4745 0.3906 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.10766135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58703471
PAW double counting = 82518.88093744 -82122.29322645
entropy T*S EENTRO = 0.03179082
eigenvalues EBANDS = -5199.75659699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64413851 eV
energy without entropy = -845.67592933 energy(sigma->0) = -845.65473545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.7545346E-03 (-0.1155306E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6590693 magnetization
Broyden mixing:
rms(total) = 0.22891E-01 rms(broyden)= 0.22885E-01
rms(prec ) = 0.24456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
6.5855 3.7213 1.9531 1.9531 2.7804 2.5612 1.9327 1.9327 1.1440 1.2545
1.2545 0.7791 0.7791 1.1275 1.0683 1.0683 0.9483 0.9483 0.8334 0.8334
0.6266 0.6266 0.6961 0.6961 0.6714 0.6714 0.4676 0.4676 0.4733 0.4733
0.5443 0.3787 0.1511 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.03197669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59582156
PAW double counting = 82514.77042256 -82118.18424876
entropy T*S EENTRO = 0.03453823
eigenvalues EBANDS = -5198.84152418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64338397 eV
energy without entropy = -845.67792221 energy(sigma->0) = -845.65489672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.1141602E-02 (-0.1081674E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6578460 magnetization
Broyden mixing:
rms(total) = 0.24034E-01 rms(broyden)= 0.24014E-01
rms(prec ) = 0.26157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
6.5941 3.7164 1.9531 1.9531 2.7823 2.5783 1.9761 1.9761 1.0853 1.2583
1.2583 0.7790 0.7790 1.0898 1.0898 1.0484 0.9498 0.9498 0.8308 0.8308
0.6295 0.6295 0.6823 0.6823 0.6898 0.6898 0.4676 0.4676 0.4733 0.4733
0.5452 0.1380 0.3781 0.3781 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78184.32488966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60286184
PAW double counting = 82509.93479347 -82113.35039012
entropy T*S EENTRO = 0.03892813
eigenvalues EBANDS = -5197.55712935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64224237 eV
energy without entropy = -845.68117051 energy(sigma->0) = -845.65521842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1583813E-04 (-0.4905993E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6576686 magnetization
Broyden mixing:
rms(total) = 0.21736E-01 rms(broyden)= 0.21735E-01
rms(prec ) = 0.23875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
6.5964 3.7415 1.9521 1.9521 2.7839 2.5807 1.9694 1.9694 1.0650 1.2577
1.2577 0.7790 0.7790 1.0914 1.0914 1.0486 0.9493 0.9493 0.8313 0.8313
0.6288 0.6288 0.1821 0.6821 0.6821 0.6908 0.6908 0.4676 0.4676 0.4733
0.4733 0.5437 0.0350 0.3770 0.3770 0.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78184.30849334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60398826
PAW double counting = 82510.51415908 -82113.93000719
entropy T*S EENTRO = 0.03880937
eigenvalues EBANDS = -5197.57429770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64225821 eV
energy without entropy = -845.68106758 energy(sigma->0) = -845.65519467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.1923575E-03 (-0.6489253E-06)
number of electron 560.0000368 magnetization
augmentation part 41.6576098 magnetization
Broyden mixing:
rms(total) = 0.21069E-01 rms(broyden)= 0.21069E-01
rms(prec ) = 0.23077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
6.6463 3.9251 2.8426 2.4842 1.8845 1.8845 1.9000 1.9000 1.2922 1.2922
1.2577 1.2577 0.7799 0.7799 1.1594 1.0585 1.0585 0.9750 0.9750 0.7482
0.7482 0.8119 0.8119 0.7229 0.7229 0.6880 0.6880 0.5516 0.4676 0.4676
0.4730 0.4730 0.4099 0.4099 0.3557 0.3557 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78184.12936373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60326811
PAW double counting = 82511.66909674 -82115.08508961
entropy T*S EENTRO = 0.03804451
eigenvalues EBANDS = -5197.75198989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64245057 eV
energy without entropy = -845.68049508 energy(sigma->0) = -845.65513207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) :-0.8456620E-03 (-0.5027532E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6572212 magnetization
Broyden mixing:
rms(total) = 0.19222E-01 rms(broyden)= 0.19206E-01
rms(prec ) = 0.20633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
6.6713 4.3173 2.8519 1.8456 1.8456 2.4752 1.4902 1.4902 1.8657 1.8657
1.2350 1.2350 1.2449 0.7803 0.7803 1.0374 1.0374 0.9709 0.9709 0.8065
0.8065 0.8107 0.8107 0.7085 0.7085 0.7231 0.6911 0.4729 0.4729 0.4677
0.4677 0.5419 0.3653 0.3653 0.1506 0.3878 0.3878 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.11485735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60350080
PAW double counting = 82515.75071082 -82119.16816237
entropy T*S EENTRO = 0.03422763
eigenvalues EBANDS = -5198.76229907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64329623 eV
energy without entropy = -845.67752386 energy(sigma->0) = -845.65470544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) :-0.6135003E-03 (-0.4460695E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6570223 magnetization
Broyden mixing:
rms(total) = 0.17988E-01 rms(broyden)= 0.17977E-01
rms(prec ) = 0.19255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
6.8482 4.6744 2.9131 2.5283 1.8100 1.8100 1.6816 1.6816 1.8466 1.8466
1.2653 1.2653 1.2838 0.7808 0.7808 0.8661 0.8661 0.9576 0.9576 1.0055
1.0055 0.8317 0.8317 0.7302 0.7302 0.7263 0.5782 0.5782 0.5422 0.5422
0.4676 0.4676 0.4734 0.4734 0.4065 0.4065 0.3695 0.3695 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.33472961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60472579
PAW double counting = 82517.59993444 -82121.01847167
entropy T*S EENTRO = 0.03170419
eigenvalues EBANDS = -5199.54065617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64390973 eV
energy without entropy = -845.67561392 energy(sigma->0) = -845.65447779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4299
total energy-change (2. order) :-0.9876838E-03 (-0.3691694E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6565624 magnetization
Broyden mixing:
rms(total) = 0.17536E-01 rms(broyden)= 0.17524E-01
rms(prec ) = 0.18778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
6.8653 5.1798 2.8775 2.5656 1.8025 1.8025 1.7570 1.7570 1.8607 1.8607
1.2964 1.2964 0.9420 0.9420 0.7810 0.7810 1.2341 0.9748 0.9748 1.0170
1.0170 0.8078 0.8078 0.8277 0.6701 0.6701 0.7162 0.7162 0.6555 0.4676
0.4676 0.4729 0.4729 0.5270 0.3679 0.3679 0.1506 0.4157 0.4157 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.81816082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60318128
PAW double counting = 82522.52648572 -82125.94556619
entropy T*S EENTRO = 0.02836524
eigenvalues EBANDS = -5201.05278596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64489741 eV
energy without entropy = -845.67326265 energy(sigma->0) = -845.65435249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4002
total energy-change (2. order) :-0.1250097E-02 (-0.1144412E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6556457 magnetization
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.19064E-01
rms(prec ) = 0.20791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
6.9167 5.8985 2.9223 2.5203 1.7986 1.7986 1.8071 1.8071 1.9279 1.9279
1.2767 1.2767 1.0693 1.0693 0.7807 0.7807 1.1680 0.9525 0.9525 1.0062
1.0062 0.7516 0.7516 0.8128 0.8128 0.8328 0.6601 0.6601 0.6269 0.6269
0.4724 0.4724 0.4676 0.4676 0.5276 0.5276 0.3660 0.3660 0.4047 0.4047
0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78179.12857057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60810299
PAW double counting = 82525.61815308 -82129.03847313
entropy T*S EENTRO = 0.02628164
eigenvalues EBANDS = -5202.74522482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64614751 eV
energy without entropy = -845.67242915 energy(sigma->0) = -845.65490806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) :-0.2276219E-02 (-0.1648575E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6553726 magnetization
Broyden mixing:
rms(total) = 0.24906E-01 rms(broyden)= 0.24903E-01
rms(prec ) = 0.27503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
6.9020 5.8331 2.9254 2.5213 1.7991 1.7991 1.8022 1.8022 1.9244 1.9244
1.2750 1.2750 1.0648 1.0648 0.7807 0.7807 1.1700 0.9492 0.9492 1.0056
1.0056 0.7492 0.7492 0.8108 0.8108 0.8229 0.1147 0.6642 0.6642 0.6458
0.6458 0.4725 0.4725 0.4676 0.4676 0.5293 0.5293 0.3662 0.3662 0.4048
0.4048 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.15909506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60668620
PAW double counting = 82529.86607765 -82133.28645808
entropy T*S EENTRO = 0.02516458
eigenvalues EBANDS = -5204.71438232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64842373 eV
energy without entropy = -845.67358831 energy(sigma->0) = -845.65681192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1866771E-03 (-0.2049843E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6554694 magnetization
Broyden mixing:
rms(total) = 0.29635E-01 rms(broyden)= 0.29634E-01
rms(prec ) = 0.32161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
6.9070 5.8725 2.9282 2.5013 1.7990 1.7990 1.8036 1.8036 1.9230 1.9230
1.2765 1.2765 1.0666 1.0666 0.7807 0.7807 1.1883 0.9513 0.9513 1.0088
1.0088 0.7525 0.7525 0.8074 0.8074 0.8122 0.6649 0.6649 0.6570 0.6570
0.4725 0.4725 0.4676 0.4676 0.5277 0.5277 0.1120 0.3663 0.3663 0.0110
0.4047 0.4047 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.18321443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60667953
PAW double counting = 82529.81011432 -82133.23047964
entropy T*S EENTRO = 0.02517298
eigenvalues EBANDS = -5204.69046648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64861041 eV
energy without entropy = -845.67378339 energy(sigma->0) = -845.65700140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.3288013E-03 (-0.2065561E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6553432 magnetization
Broyden mixing:
rms(total) = 0.30065E-01 rms(broyden)= 0.30065E-01
rms(prec ) = 0.32686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
6.8943 5.9277 2.9301 2.5114 1.7988 1.7988 1.8052 1.8052 1.9143 1.9143
1.2779 1.2779 1.0769 1.0769 0.7807 0.7807 1.1762 1.0141 1.0141 0.9542
0.9542 0.7497 0.7497 0.8038 0.8038 0.8119 0.6606 0.6606 0.6624 0.6624
0.0777 0.1662 0.1662 0.4725 0.4725 0.4676 0.4676 0.5223 0.5223 0.3665
0.3665 0.4048 0.4048 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78176.93940056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60694280
PAW double counting = 82530.14065762 -82133.56118844
entropy T*S EENTRO = 0.02509586
eigenvalues EBANDS = -5204.93462980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64893921 eV
energy without entropy = -845.67403506 energy(sigma->0) = -845.65730449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) : 0.2959516E-04 (-0.2781472E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6553554 magnetization
Broyden mixing:
rms(total) = 0.30729E-01 rms(broyden)= 0.30729E-01
rms(prec ) = 0.33340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1733
6.8176 6.0335 2.4510 2.4510 2.7726 2.2384 1.0958 1.0958 1.3995 1.3995
1.1048 1.1048 0.8236 0.8236 1.4282 1.4282 0.4202 0.4202 0.0794 0.9440
0.9440 0.8216 0.8216 0.4668 0.4668 0.1541 0.1541 0.5187 0.5187 0.5877
0.5877 0.7296 0.6695 0.6695 0.5582 0.5582 0.4289 0.4289 0.2469 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78176.96541115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60695692
PAW double counting = 82530.13979376 -82133.56029465
entropy T*S EENTRO = 0.02510083
eigenvalues EBANDS = -5204.90863863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64890961 eV
energy without entropy = -845.67401045 energy(sigma->0) = -845.65727656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.2042923E-04 (-0.5778941E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6554485 magnetization
Broyden mixing:
rms(total) = 0.30280E-01 rms(broyden)= 0.30280E-01
rms(prec ) = 0.32908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
6.8297 6.0798 2.5691 2.5691 2.7426 2.4425 1.1256 1.1256 0.9902 0.9902
1.5998 1.5998 1.3625 1.3625 0.4920 0.4920 0.7647 0.7647 0.9478 0.9478
0.8751 0.8751 0.0736 0.5174 0.5174 0.1282 0.1282 0.3251 0.3251 0.5586
0.5586 0.7448 0.6453 0.6453 0.2608 0.2608 0.6034 0.5325 0.5325 0.4911
0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78176.94271364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60746288
PAW double counting = 82529.06376227 -82132.48323484
entropy T*S EENTRO = 0.02509298
eigenvalues EBANDS = -5204.93284213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64888918 eV
energy without entropy = -845.67398216 energy(sigma->0) = -845.65725351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.9681269E-04 (-0.5071313E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6554624 magnetization
Broyden mixing:
rms(total) = 0.29874E-01 rms(broyden)= 0.29874E-01
rms(prec ) = 0.32488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
6.8283 5.9268 2.8191 2.8191 2.7549 2.4508 1.4859 1.4859 1.6121 1.6121
1.3572 1.3572 0.9041 0.9041 0.5610 0.5610 0.2913 0.7956 0.7956 0.9612
0.9612 0.8755 0.8755 0.0483 0.0921 0.0921 0.4448 0.4448 0.2924 0.2924
0.5500 0.5500 0.6460 0.6460 0.7456 0.2540 0.2540 0.5935 0.5422 0.5422
0.4833 0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.00389501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60754489
PAW double counting = 82528.87020877 -82132.28958202
entropy T*S EENTRO = 0.02511511
eigenvalues EBANDS = -5204.87176742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64879237 eV
energy without entropy = -845.67390749 energy(sigma->0) = -845.65716408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.8089429E-03 (-0.1079429E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6558010 magnetization
Broyden mixing:
rms(total) = 0.29451E-01 rms(broyden)= 0.29451E-01
rms(prec ) = 0.31765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
6.8486 5.7931 2.8357 2.8357 2.6147 2.6147 1.3763 1.3763 1.1211 1.1211
1.7890 1.6277 1.3505 1.3505 0.2886 0.4818 0.4818 0.8911 0.8911 0.1277
0.9697 0.9697 0.5125 0.5125 0.8782 0.8782 0.2046 0.2046 0.1033 0.5475
0.5475 0.7259 0.6579 0.6579 0.4755 0.4755 0.5977 0.5977 0.5179 0.5179
0.2726 0.2726 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.76573580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60554328
PAW double counting = 82526.52129904 -82129.94011375
entropy T*S EENTRO = 0.02537027
eigenvalues EBANDS = -5204.10792978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64798343 eV
energy without entropy = -845.67335370 energy(sigma->0) = -845.65644019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4950946E-03 (-0.1284558E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6563623 magnetization
Broyden mixing:
rms(total) = 0.32170E-01 rms(broyden)= 0.32170E-01
rms(prec ) = 0.34493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
6.8483 5.8663 2.8738 2.8738 2.6128 2.6128 1.4279 1.4279 1.2050 1.2050
1.8000 1.6216 1.3090 1.3090 0.3941 0.3941 0.9105 0.9105 0.9607 0.9607
0.8899 0.8899 0.5390 0.5390 0.0572 0.3199 0.3199 0.1380 0.1380 0.7400
0.6590 0.6590 0.5471 0.5471 0.4783 0.4783 0.5930 0.5930 0.5226 0.5226
0.2728 0.2728 0.3680 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.70702114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60078581
PAW double counting = 82524.78986919 -82128.20769889
entropy T*S EENTRO = 0.02529923
eigenvalues EBANDS = -5204.16329605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64847852 eV
energy without entropy = -845.67377776 energy(sigma->0) = -845.65691160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.5436593E-03 (-0.8515361E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6561938 magnetization
Broyden mixing:
rms(total) = 0.34086E-01 rms(broyden)= 0.34086E-01
rms(prec ) = 0.36550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
4.3150 4.3150 4.0297 3.0579 2.5560 2.2493 2.2493 2.1630 1.0837 1.0837
1.2542 1.2542 1.3336 0.9338 0.9338 1.0310 1.0310 0.5906 0.5906 0.1898
0.1898 0.4264 0.4264 0.0406 0.5407 0.5407 0.7689 0.6847 0.6847 0.7177
0.6336 0.6336 0.0767 0.0767 0.1574 0.3088 0.3088 0.5322 0.3247 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.40439143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60061440
PAW double counting = 82525.75893687 -82129.17709075
entropy T*S EENTRO = 0.02516605
eigenvalues EBANDS = -5204.46584063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64902218 eV
energy without entropy = -845.67418823 energy(sigma->0) = -845.65741087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) :-0.9111341E-03 (-0.1102220E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6560011 magnetization
Broyden mixing:
rms(total) = 0.33946E-01 rms(broyden)= 0.33945E-01
rms(prec ) = 0.36777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
5.5892 5.5892 4.2764 2.5729 2.2034 2.2034 1.4640 2.0130 1.7723 1.3000
1.3000 1.2854 1.2175 1.2175 0.8323 0.8323 1.0157 1.0157 0.6893 0.6893
0.2924 0.2924 0.7724 0.7724 0.5491 0.5491 0.2152 0.2152 0.0418 0.7076
0.6095 0.5605 0.5605 0.3437 0.3437 0.0937 0.0937 0.4436 0.1696 0.2956
0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78176.30537283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60135170
PAW double counting = 82527.78955934 -82131.20883208
entropy T*S EENTRO = 0.02497653
eigenvalues EBANDS = -5205.56519930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64993332 eV
energy without entropy = -845.67490985 energy(sigma->0) = -845.65825883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.6172246E-04 (-0.1647253E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6559406 magnetization
Broyden mixing:
rms(total) = 0.36037E-01 rms(broyden)= 0.36037E-01
rms(prec ) = 0.38828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
5.3291 5.3291 4.3244 2.2045 2.2045 1.4697 2.6364 1.3966 1.3966 1.9695
1.9695 1.0088 1.0088 1.2803 1.1526 1.1526 0.3569 0.3569 1.0252 1.0252
0.9141 0.2885 0.2885 0.4924 0.4924 0.6727 0.6727 0.7652 0.7652 0.0425
0.0497 0.0868 0.5832 0.4992 0.4992 0.1745 0.3194 0.3194 0.4411 0.3541
0.3541 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78176.28225996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60251701
PAW double counting = 82528.06160662 -82131.48207653
entropy T*S EENTRO = 0.02498900
eigenvalues EBANDS = -5205.58823105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64987159 eV
energy without entropy = -845.67486060 energy(sigma->0) = -845.65820126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.6139016E-03 (-0.2172646E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6562672 magnetization
Broyden mixing:
rms(total) = 0.38460E-01 rms(broyden)= 0.38460E-01
rms(prec ) = 0.40962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
4.9629 4.9629 4.3967 2.5101 2.5101 2.4734 1.6160 2.0674 2.0674 1.3873
1.3873 1.2660 1.2660 1.0850 1.0850 1.2360 0.4582 0.9330 0.9330 0.9608
0.7727 0.7727 0.5193 0.5193 0.1826 0.7655 0.7655 0.3229 0.3229 0.4264
0.4264 0.0338 0.5710 0.5710 0.3261 0.3261 0.0895 0.0895 0.1559 0.5735
0.4325 0.3365 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.16115745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60143286
PAW double counting = 82528.79857551 -82132.22088457
entropy T*S EENTRO = 0.02517044
eigenvalues EBANDS = -5204.70597779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64925769 eV
energy without entropy = -845.67442813 energy(sigma->0) = -845.65764784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1905000E-03 (-0.1359501E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6564051 magnetization
Broyden mixing:
rms(total) = 0.38560E-01 rms(broyden)= 0.38560E-01
rms(prec ) = 0.40975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1284
5.0632 5.0632 4.4688 2.5423 2.5423 2.4735 2.0652 2.0652 1.5101 1.3787
1.3787 1.2819 1.2819 1.3028 1.0969 1.0969 0.5820 0.9576 0.9576 0.9339
0.7799 0.7799 0.5498 0.5498 0.7362 0.7362 0.1160 0.4339 0.4339 0.2762
0.2762 0.5628 0.5628 0.0127 0.1140 0.1140 0.0946 0.3145 0.3145 0.1628
0.5666 0.4610 0.3484 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.35096786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60167141
PAW double counting = 82528.84297081 -82132.26582328
entropy T*S EENTRO = 0.02522939
eigenvalues EBANDS = -5204.51573097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64906719 eV
energy without entropy = -845.67429658 energy(sigma->0) = -845.65747699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2943926E-04 (-0.2798198E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6563379 magnetization
Broyden mixing:
rms(total) = 0.38002E-01 rms(broyden)= 0.38002E-01
rms(prec ) = 0.40430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
4.5603 4.5603 3.0731 2.0071 2.0071 1.4053 1.4053 2.1793 2.1793 1.3550
1.3550 1.3362 1.2521 1.2521 0.8291 0.8291 0.4045 0.4045 0.2986 0.8276
0.8276 0.6471 0.6471 0.8077 0.7210 0.7210 0.5388 0.5388 0.0514 0.0514
0.3296 0.3296 0.0661 0.0661 0.1266 0.1266 0.4093 0.2581 0.2581 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.34016149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60160844
PAW double counting = 82528.76871523 -82132.19154694
entropy T*S EENTRO = 0.02522411
eigenvalues EBANDS = -5204.52651929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64909663 eV
energy without entropy = -845.67432074 energy(sigma->0) = -845.65750467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6575494E-03 (-0.6151235E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6563762 magnetization
Broyden mixing:
rms(total) = 0.36314E-01 rms(broyden)= 0.36314E-01
rms(prec ) = 0.38593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0374
4.3027 4.3027 3.1666 2.0066 2.0066 2.1976 2.1976 1.3422 1.3422 1.4721
1.4721 1.4886 1.2840 1.2840 0.9101 0.9101 0.3941 0.9140 0.9140 0.7011
0.7011 0.3479 0.3479 0.7451 0.7451 0.4850 0.4850 0.5814 0.5814 0.5333
0.5333 0.0333 0.2546 0.2546 0.0468 0.1023 0.1023 0.1503 0.2232 0.3629
0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.79524565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60386988
PAW double counting = 82528.19772834 -82131.62106820
entropy T*S EENTRO = 0.02540098
eigenvalues EBANDS = -5204.07270774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64843908 eV
energy without entropy = -845.67384007 energy(sigma->0) = -845.65690608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.6058039E-03 (-0.5099861E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6560886 magnetization
Broyden mixing:
rms(total) = 0.36761E-01 rms(broyden)= 0.36761E-01
rms(prec ) = 0.39172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
4.8220 4.8220 3.4161 1.3028 1.3028 2.2566 2.2566 1.7776 1.7776 1.6262
1.6262 1.0966 1.0966 0.4892 1.4456 1.3185 1.3185 0.3996 0.3996 0.7303
0.7303 0.9173 0.9173 0.7858 0.7858 0.8052 0.0318 0.0489 0.0942 0.0942
0.2599 0.2599 0.3831 0.3831 0.6413 0.5875 0.5334 0.5334 0.1673 0.3769
0.2463 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78177.49341093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60489279
PAW double counting = 82530.02330098 -82133.44722596
entropy T*S EENTRO = 0.02523096
eigenvalues EBANDS = -5204.37541604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64904489 eV
energy without entropy = -845.67427585 energy(sigma->0) = -845.65745521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 4398
total energy-change (2. order) : 0.1291708E-02 (-0.3245250E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6556369 magnetization
Broyden mixing:
rms(total) = 0.33332E-01 rms(broyden)= 0.33331E-01
rms(prec ) = 0.35435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
4.8346 4.8346 3.4134 1.3072 2.2261 2.2261 1.8369 1.8369 0.9592 0.9592
1.6647 1.4283 1.4283 1.2171 1.2171 1.3252 1.3252 0.8231 0.8231 0.3353
0.3353 0.8398 0.8398 0.8522 0.8522 0.7926 0.4079 0.4079 0.0305 0.6125
0.5882 0.5882 0.0587 0.0587 0.0963 0.1180 0.2308 0.2308 0.4653 0.3940
0.3940 0.3034 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78178.72677257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61045240
PAW double counting = 82526.54647306 -82129.97156046
entropy T*S EENTRO = 0.02570399
eigenvalues EBANDS = -5203.14563292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64775318 eV
energy without entropy = -845.67345717 energy(sigma->0) = -845.65632117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.7193476E-03 (-0.6879412E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6549212 magnetization
Broyden mixing:
rms(total) = 0.29217E-01 rms(broyden)= 0.29216E-01
rms(prec ) = 0.31046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
4.8519 4.8519 3.6103 2.2162 2.2162 1.2908 1.2908 1.8350 1.8350 0.9002
1.6334 1.4221 1.4221 1.1912 1.1912 1.3194 1.3194 0.8460 0.8460 0.3512
0.3512 0.8251 0.8251 0.8663 0.8663 0.7753 0.4243 0.4243 0.0245 0.0545
0.0924 0.0924 0.2316 0.2316 0.6636 0.5757 0.5757 0.1749 0.4670 0.3909
0.3909 0.3553 0.3553 0.3016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78179.34406017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61287684
PAW double counting = 82523.10349902 -82126.52899869
entropy T*S EENTRO = 0.02612401
eigenvalues EBANDS = -5202.53005815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64703383 eV
energy without entropy = -845.67315784 energy(sigma->0) = -845.65574183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.8011243E-04 (-0.1553990E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6552138 magnetization
Broyden mixing:
rms(total) = 0.28342E-01 rms(broyden)= 0.28342E-01
rms(prec ) = 0.30118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
2.9497 2.9497 2.8969 2.0156 2.0156 1.9068 0.9127 0.9127 1.4002 1.4002
1.6529 0.9570 0.9570 0.5469 1.1933 1.1933 1.2212 0.8073 0.8073 0.3905
0.3905 0.7887 0.7887 0.6496 0.6496 0.4162 0.4162 0.0150 0.0516 0.0516
0.5920 0.5920 0.1172 0.1495 0.5672 0.3526 0.3526 0.4641 0.3578 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78179.42525290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61309272
PAW double counting = 82525.80437248 -82129.23002984
entropy T*S EENTRO = 0.02619202
eigenvalues EBANDS = -5202.44891152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64695372 eV
energy without entropy = -845.67314574 energy(sigma->0) = -845.65568439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.2666040E-03 (-0.2279038E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6542343 magnetization
Broyden mixing:
rms(total) = 0.25941E-01 rms(broyden)= 0.25940E-01
rms(prec ) = 0.27636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9512
3.2020 3.2020 2.9124 2.2098 2.2098 1.8757 1.0736 1.0736 1.6503 0.9791
0.9791 1.2964 1.2964 0.5769 1.3347 1.2731 1.2731 0.7895 0.7895 0.3838
0.3838 0.6555 0.6555 0.8292 0.4212 0.4212 0.0105 0.0392 0.0392 0.7064
0.7064 0.5868 0.5868 0.1069 0.1453 0.3275 0.3275 0.3162 0.4146 0.4146
0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78179.28146029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61857176
PAW double counting = 82527.51848675 -82130.94473902
entropy T*S EENTRO = 0.02625923
eigenvalues EBANDS = -5202.59738885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64668712 eV
energy without entropy = -845.67294634 energy(sigma->0) = -845.65544019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.4039124E-03 (-0.7273112E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6543025 magnetization
Broyden mixing:
rms(total) = 0.25429E-01 rms(broyden)= 0.25428E-01
rms(prec ) = 0.26968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9552
3.2661 3.2661 2.5253 2.5253 2.3022 1.0397 1.0397 1.8800 1.6692 1.2473
1.2473 0.8643 0.8643 0.4503 1.3335 1.3335 1.1753 1.1753 0.4403 0.4403
0.8150 0.8150 0.8843 0.6235 0.6235 0.7358 0.7358 0.4451 0.4451 0.0154
0.0514 0.0514 0.5895 0.5895 0.1110 0.1496 0.5594 0.3234 0.3234 0.4684
0.3160 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78179.75387433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62165905
PAW double counting = 82526.66826004 -82130.09422793
entropy T*S EENTRO = 0.02670731
eigenvalues EBANDS = -5202.12839064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64628320 eV
energy without entropy = -845.67299051 energy(sigma->0) = -845.65518564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3822
total energy-change (2. order) : 0.4252568E-03 (-0.2366230E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6541448 magnetization
Broyden mixing:
rms(total) = 0.24129E-01 rms(broyden)= 0.24128E-01
rms(prec ) = 0.25502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9365
3.3143 3.3143 2.5245 2.4402 2.3572 1.9573 1.1522 1.1522 1.6664 1.2287
1.2287 1.2908 1.2908 1.1585 1.1585 0.4178 0.5414 0.5414 0.6415 0.6415
0.8216 0.8216 0.9665 0.1418 0.6008 0.6008 0.7669 0.7669 0.0397 0.2305
0.2305 0.0384 0.6078 0.6078 0.1116 0.1432 0.1835 0.5287 0.5287 0.3873
0.3873 0.3589 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.18271865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62185423
PAW double counting = 82524.34983485 -82127.77532923
entropy T*S EENTRO = 0.02728037
eigenvalues EBANDS = -5201.70036283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64585795 eV
energy without entropy = -845.67313831 energy(sigma->0) = -845.65495140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1038767E-05 (-0.1056684E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6541760 magnetization
Broyden mixing:
rms(total) = 0.23149E-01 rms(broyden)= 0.23149E-01
rms(prec ) = 0.24509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
3.5581 3.5581 2.6590 2.3216 2.3216 1.2653 1.2653 1.9856 1.7279 0.6865
1.1934 1.1934 1.3840 1.1578 1.1578 0.7730 0.7730 0.4491 0.4491 0.2573
1.0586 1.0586 0.8269 0.8269 0.5986 0.5986 0.7488 0.7488 0.0283 0.2215
0.2215 0.0375 0.5249 0.5249 0.5632 0.5632 0.1093 0.1850 0.1850 0.4900
0.3728 0.3728 0.3679 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.14038472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62108863
PAW double counting = 82524.63973811 -82128.06481460
entropy T*S EENTRO = 0.02727079
eigenvalues EBANDS = -5201.74234051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64585898 eV
energy without entropy = -845.67312978 energy(sigma->0) = -845.65494925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.1489471E-03 (-0.2843547E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6542958 magnetization
Broyden mixing:
rms(total) = 0.22848E-01 rms(broyden)= 0.22848E-01
rms(prec ) = 0.24183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.6108 2.6108 2.5016 2.4112 2.4112 2.2319 1.8497 1.8497 0.7216 1.2027
1.2027 1.5114 1.5114 1.2162 1.2162 0.9344 0.9344 0.4900 0.4900 0.9543
0.9543 0.3404 0.3404 0.5477 0.5477 0.6715 0.6715 0.0833 0.0449 0.0202
0.3344 0.3344 0.5109 0.5109 0.1485 0.2025 0.2025 0.3212 0.4666 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.25284341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61955050
PAW double counting = 82523.85849244 -82127.28263859
entropy T*S EENTRO = 0.02749035
eigenvalues EBANDS = -5201.62934463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64571004 eV
energy without entropy = -845.67320039 energy(sigma->0) = -845.65487349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) : 0.3473010E-02 (-0.3291986E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6571862 magnetization
Broyden mixing:
rms(total) = 0.26772E-01 rms(broyden)= 0.26696E-01
rms(prec ) = 0.28843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
1.6622 2.0565 2.0565 2.6231 2.4090 2.4090 2.2476 1.4400 1.4400 1.8742
1.8742 1.4073 1.4073 1.2256 1.2256 0.9519 0.9519 1.0543 1.0543 0.5700
0.5700 0.1822 0.7225 0.7225 0.5599 0.5599 0.0450 0.1004 0.1004 0.0202
0.3687 0.3687 0.4736 0.4736 0.6144 0.5166 0.4077 0.1460 0.2258 0.2258
0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78183.67426810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60104331
PAW double counting = 82512.90536074 -82116.31981715
entropy T*S EENTRO = 0.03883392
eigenvalues EBANDS = -5198.20697306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64223703 eV
energy without entropy = -845.68107095 energy(sigma->0) = -845.65518167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1141477E-02 (-0.3596921E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6584582 magnetization
Broyden mixing:
rms(total) = 0.30149E-01 rms(broyden)= 0.30120E-01
rms(prec ) = 0.32758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
3.0582 2.1681 2.1681 2.5267 1.7243 1.7243 2.2383 2.1030 1.8786 1.8786
0.6588 1.4081 1.4081 1.2129 1.2129 0.9442 0.9442 1.0268 1.0268 0.5868
0.5868 0.2018 0.2018 0.7010 0.7010 0.5583 0.5583 0.0469 0.0469 0.4147
0.4147 0.5995 0.5628 0.4729 0.4729 0.0297 0.3831 0.0911 0.2779 0.2779
0.2017 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78185.02195384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60157043
PAW double counting = 82512.58624855 -82116.00153858
entropy T*S EENTRO = 0.04400167
eigenvalues EBANDS = -5196.86300709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64109555 eV
energy without entropy = -845.68509721 energy(sigma->0) = -845.65576277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) : 0.1972478E-02 (-0.1109571E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6585195 magnetization
Broyden mixing:
rms(total) = 0.30461E-01 rms(broyden)= 0.30449E-01
rms(prec ) = 0.33331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
5.6294 3.0842 2.5343 2.2596 1.9658 1.8859 1.8859 1.6241 1.6241 1.4023
1.4023 1.7799 1.3058 1.3058 1.1904 0.8585 0.8585 0.6220 0.6220 0.9328
0.9328 0.2396 0.1974 0.6878 0.6878 0.6681 0.3766 0.3766 0.5309 0.5309
0.0422 0.5300 0.4592 0.4592 0.0101 0.2427 0.2427 0.1046 0.1046 0.2163
0.2163 0.3576 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.50771567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60454338
PAW double counting = 82510.41383760 -82113.83079550
entropy T*S EENTRO = 0.04938423
eigenvalues EBANDS = -5195.38196043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63912307 eV
energy without entropy = -845.68850730 energy(sigma->0) = -845.65558448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3876534E-03 (-0.1196734E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6583032 magnetization
Broyden mixing:
rms(total) = 0.25909E-01 rms(broyden)= 0.25907E-01
rms(prec ) = 0.28767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
6.5276 3.0947 2.5378 2.2511 1.9352 1.8659 1.8659 1.7953 1.5360 1.5360
1.3413 1.3413 1.3082 1.3082 1.1871 0.8657 0.8657 0.6513 0.6513 0.9065
0.9065 0.2470 0.7186 0.7186 0.1740 0.6693 0.5366 0.5366 0.3857 0.3857
0.5348 0.4631 0.4631 0.0460 0.4133 0.3647 0.0181 0.0605 0.1142 0.1142
0.2045 0.2045 0.2029 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.80397453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60518196
PAW double counting = 82509.75721932 -82113.17428881
entropy T*S EENTRO = 0.05031627
eigenvalues EBANDS = -5195.08677294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63873542 eV
energy without entropy = -845.68905169 energy(sigma->0) = -845.65550751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.8161044E-04 (-0.2954121E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6582759 magnetization
Broyden mixing:
rms(total) = 0.25964E-01 rms(broyden)= 0.25964E-01
rms(prec ) = 0.28849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
6.2879 2.5130 2.5130 2.3286 2.3286 2.0312 1.8643 1.3787 1.3787 1.6131
0.5884 1.2537 0.7763 0.7763 0.9324 0.9324 0.7373 0.7373 0.2019 0.7858
0.3148 0.3148 0.6933 0.5845 0.5845 0.5680 0.5680 0.3536 0.3536 0.4311
0.3887 0.3887 0.2161 0.2161 0.0316 0.0136 0.0470 0.0470 0.1122 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.74675966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60514579
PAW double counting = 82509.97168255 -82113.38880259
entropy T*S EENTRO = 0.05011983
eigenvalues EBANDS = -5195.14378626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63881703 eV
energy without entropy = -845.68893686 energy(sigma->0) = -845.65552364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1164962E-04 (-0.6425477E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6585072 magnetization
Broyden mixing:
rms(total) = 0.29180E-01 rms(broyden)= 0.29179E-01
rms(prec ) = 0.32353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
10.6928 2.5019 2.5019 2.2272 2.0094 2.0094 1.8758 1.3687 1.3687 1.5996
1.1815 1.1815 1.2887 0.5265 0.5265 0.7881 0.7881 0.8668 0.8668 0.8663
0.5873 0.5873 0.6043 0.6043 0.5287 0.5287 0.2969 0.2969 0.3015 0.3015
0.3998 0.2969 0.1929 0.1929 0.1832 0.0420 0.0420 0.0954 0.0366 0.0366
0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.25970863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59871621
PAW double counting = 82510.26330562 -82113.67629275
entropy T*S EENTRO = 0.05151119
eigenvalues EBANDS = -5195.62994363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63882868 eV
energy without entropy = -845.69033987 energy(sigma->0) = -845.65599907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.1723708E-02 (-0.2201273E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6580139 magnetization
Broyden mixing:
rms(total) = 0.15696E-01 rms(broyden)= 0.15594E-01
rms(prec ) = 0.18056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
10.5213 2.5297 2.5297 2.1460 1.9372 1.9372 1.8798 1.3971 1.3971 1.4579
1.1946 1.1946 1.2819 0.6327 0.6327 0.9260 0.9260 0.9228 0.6326 0.6326
0.6105 0.6105 0.6157 0.6157 0.6079 0.2490 0.2490 0.3393 0.3393 0.4277
0.4277 0.3504 0.2392 0.2392 0.1024 0.1024 0.0297 0.0264 0.0264 0.0136
0.1912 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.49325532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61048215
PAW double counting = 82506.11085838 -82109.52964082
entropy T*S EENTRO = 0.05563437
eigenvalues EBANDS = -5193.40476704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63710497 eV
energy without entropy = -845.69273934 energy(sigma->0) = -845.65564976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1482212E-03 (-0.5095024E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6575751 magnetization
Broyden mixing:
rms(total) = 0.14233E-01 rms(broyden)= 0.14231E-01
rms(prec ) = 0.16707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
10.6290 2.4975 2.4975 2.1016 2.0011 2.0011 1.9075 1.3817 1.3817 1.5127
1.1789 1.1789 1.1812 0.6710 0.6710 0.3619 0.6471 0.6471 0.8768 0.8768
0.9176 0.6212 0.6212 0.2937 0.2937 0.6623 0.1555 0.5757 0.5757 0.4502
0.4331 0.4331 0.0713 0.1866 0.1866 0.0333 0.0235 0.0235 0.0137 0.2022
0.2022 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.37424784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61039564
PAW double counting = 82506.52213284 -82109.94089514
entropy T*S EENTRO = 0.05533563
eigenvalues EBANDS = -5193.52355763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63725319 eV
energy without entropy = -845.69258882 energy(sigma->0) = -845.65569840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.4044190E-03 (-0.1637386E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6576184 magnetization
Broyden mixing:
rms(total) = 0.16354E-01 rms(broyden)= 0.16343E-01
rms(prec ) = 0.18632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
10.2110 2.4987 2.4987 2.1022 2.1022 1.6243 1.6243 1.8580 1.8580 1.3921
1.3921 1.6237 0.8497 0.8497 1.1778 0.7923 0.7923 0.4216 0.4216 0.8792
0.8229 0.8229 0.6046 0.6046 0.5963 0.5963 0.5989 0.2947 0.2947 0.3681
0.3681 0.4366 0.4366 0.3250 0.0977 0.0738 0.0738 0.1922 0.1922 0.0875
0.0875 0.0186 0.0012 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.99273644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61155165
PAW double counting = 82507.39837676 -82110.81700450
entropy T*S EENTRO = 0.05332554
eigenvalues EBANDS = -5193.90475393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63765761 eV
energy without entropy = -845.69098315 energy(sigma->0) = -845.65543279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) :-0.1615720E-03 (-0.1119546E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6573015 magnetization
Broyden mixing:
rms(total) = 0.12580E-01 rms(broyden)= 0.12577E-01
rms(prec ) = 0.14595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
7.8920 2.8149 2.4789 2.2498 2.2498 2.1061 1.7840 1.6269 1.2585 1.2585
1.0991 1.0991 1.1700 1.1700 0.6334 0.6334 0.3400 0.3400 0.6680 0.6680
0.7144 0.7144 0.2189 0.5470 0.5470 0.2972 0.2972 0.4500 0.3312 0.3312
0.3343 0.2577 0.1601 0.1601 0.0603 0.0603 0.0182 0.1094 0.0485 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.38812558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61785082
PAW double counting = 82506.29171825 -82109.71215601
entropy T*S EENTRO = 0.05204271
eigenvalues EBANDS = -5193.51273269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63781918 eV
energy without entropy = -845.68986189 energy(sigma->0) = -845.65516675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.5306380E-03 (-0.1157951E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6572055 magnetization
Broyden mixing:
rms(total) = 0.27264E-01 rms(broyden)= 0.27248E-01
rms(prec ) = 0.30293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
9.1869 2.9108 2.4690 2.2727 2.2727 2.1032 1.8268 1.8268 1.1988 1.1988
1.2365 1.2365 1.0799 1.0799 0.8065 0.8065 0.7247 0.7247 0.3737 0.3737
0.6298 0.4183 0.4183 0.2029 0.2177 0.2177 0.5591 0.4772 0.4772 0.3662
0.3662 0.3315 0.3237 0.1790 0.1790 0.0575 0.0575 0.0182 0.0955 0.0636
0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.51863366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59626597
PAW double counting = 82513.53989001 -82116.95847956
entropy T*S EENTRO = 0.05695016
eigenvalues EBANDS = -5194.36686477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63728854 eV
energy without entropy = -845.69423870 energy(sigma->0) = -845.65627193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 4569
total energy-change (2. order) :-0.1130376E-02 (-0.2583280E-02)
number of electron 560.0000368 magnetization
augmentation part 41.6577677 magnetization
Broyden mixing:
rms(total) = 0.59499E-01 rms(broyden)= 0.59057E-01
rms(prec ) = 0.69731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
9.4427 2.5274 2.5274 2.4012 2.4012 1.9811 1.9811 1.8089 1.2539 1.2539
1.0815 1.0815 0.8213 0.8213 0.9365 0.9365 0.3244 0.3244 0.4454 0.4454
0.7325 0.7325 0.3155 0.3155 0.6344 0.5555 0.4765 0.4765 0.3763 0.3763
0.3441 0.3441 0.1075 0.1075 0.1739 0.1739 0.0457 0.0934 0.0934 0.0005
0.0133 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78190.53248112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59557219
PAW double counting = 82507.95985050 -82111.37813191
entropy T*S EENTRO = 0.07257095
eigenvalues EBANDS = -5191.36938284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63841892 eV
energy without entropy = -845.71098987 energy(sigma->0) = -845.66260924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5137986E-03 (-0.2083872E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6583679 magnetization
Broyden mixing:
rms(total) = 0.75783E-01 rms(broyden)= 0.75714E-01
rms(prec ) = 0.88888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
9.2672 2.5973 2.5973 2.3852 2.3852 2.0499 1.8101 1.8101 1.2524 1.2524
0.8545 0.8545 0.9654 0.9654 1.0115 1.0115 0.5942 0.5942 0.4959 0.4959
0.7343 0.7343 0.6337 0.2038 0.2038 0.5532 0.4776 0.4776 0.3136 0.3136
0.3777 0.3777 0.3620 0.2738 0.0758 0.0758 0.0516 0.0178 0.1422 0.1422
0.0939 0.0939 0.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78191.20980293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59871746
PAW double counting = 82507.90650402 -82111.32589373
entropy T*S EENTRO = 0.07631080
eigenvalues EBANDS = -5190.69835164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63893272 eV
energy without entropy = -845.71524352 energy(sigma->0) = -845.66436965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.1063020E-02 (-0.2870239E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6581483 magnetization
Broyden mixing:
rms(total) = 0.77761E-01 rms(broyden)= 0.77756E-01
rms(prec ) = 0.91118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
8.3155 2.6129 2.6129 2.3689 2.3689 2.0502 1.8392 1.7953 1.2747 1.2747
0.7069 0.7069 0.8641 0.8641 0.9262 0.9262 0.9996 0.9996 0.5029 0.5029
0.7793 0.6892 0.6892 0.2620 0.5629 0.4825 0.4825 0.3159 0.3159 0.3807
0.3807 0.1233 0.1354 0.1354 0.3555 0.2864 0.0545 0.0545 0.0162 0.1511
0.1511 0.0805 0.0805 0.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78191.26121432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59921746
PAW double counting = 82507.82105222 -82111.24036980
entropy T*S EENTRO = 0.07650737
eigenvalues EBANDS = -5190.64664593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63786970 eV
energy without entropy = -845.71437707 energy(sigma->0) = -845.66337215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.9670056E-03 (-0.1528160E-06)
number of electron 560.0000367 magnetization
augmentation part 41.6582515 magnetization
Broyden mixing:
rms(total) = 0.73271E-01 rms(broyden)= 0.73271E-01
rms(prec ) = 0.85986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
4.4983 2.5202 2.5202 2.4732 2.3532 2.0296 1.5908 1.5908 1.5922 1.3887
0.8714 0.8714 1.0251 1.0251 0.9384 0.9384 0.6743 0.6743 0.3683 0.6298
0.4068 0.4068 0.4999 0.4436 0.4053 0.4053 0.1917 0.1917 0.1140 0.1016
0.1016 0.3414 0.2634 0.2149 0.2149 0.0268 0.0026 0.1356 0.0772 0.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78191.07952703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59854186
PAW double counting = 82508.18884455 -82111.60784059
entropy T*S EENTRO = 0.07556683
eigenvalues EBANDS = -5190.82607162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63690269 eV
energy without entropy = -845.71246953 energy(sigma->0) = -845.66209164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) :-0.8403420E-02 (-0.1315069E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6571062 magnetization
Broyden mixing:
rms(total) = 0.11235E+00 rms(broyden)= 0.11229E+00
rms(prec ) = 0.12995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
3.0657 1.7689 1.7689 2.4998 2.4998 2.4675 2.3239 2.0529 1.6458 1.5701
1.5701 1.2582 0.9029 0.9029 0.8812 0.8812 0.3627 0.5610 0.5610 0.7351
0.5990 0.5990 0.5562 0.3472 0.3472 0.4527 0.1138 0.1169 0.1169 0.1840
0.1840 0.3425 0.2859 0.2499 0.1860 0.1860 0.0704 0.0804 0.0046 0.0165
0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78192.68359913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60425042
PAW double counting = 82502.21936241 -82105.63711332
entropy T*S EENTRO = 0.07945762
eigenvalues EBANDS = -5189.24124742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64530611 eV
energy without entropy = -845.72476373 energy(sigma->0) = -845.67179199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.7897867E-02 (-0.3324412E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6576488 magnetization
Broyden mixing:
rms(total) = 0.84670E-01 rms(broyden)= 0.84642E-01
rms(prec ) = 0.98142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
2.8513 2.4637 2.3946 2.3946 2.3234 1.6589 1.6589 2.0499 1.6365 1.3420
1.3037 1.3037 1.1453 1.0148 1.0148 0.5240 0.8344 0.7245 0.6061 0.6061
0.6107 0.6107 0.5353 0.5353 0.2884 0.2884 0.1221 0.3549 0.3549 0.3893
0.2668 0.2668 0.2915 0.2915 0.1780 0.0627 0.0931 0.0301 0.0491 0.0491
0.0386 0.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78191.42521093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60075151
PAW double counting = 82503.63760079 -82107.05328187
entropy T*S EENTRO = 0.07305034
eigenvalues EBANDS = -5190.48390138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63740825 eV
energy without entropy = -845.71045858 energy(sigma->0) = -845.66175836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.1370136E-02 ( 0.2482506E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6584926 magnetization
Broyden mixing:
rms(total) = 0.54283E-01 rms(broyden)= 0.54143E-01
rms(prec ) = 0.62437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
2.1505 2.1505 2.4871 2.3842 2.3842 2.3216 1.9932 1.8480 1.4538 1.1552
1.1552 1.2500 1.2500 0.9642 0.9642 1.1488 0.6111 0.6111 0.7984 0.6753
0.6753 0.3275 0.3275 0.6372 0.6372 0.4353 0.4353 0.4850 0.2802 0.2802
0.3194 0.3194 0.3001 0.3001 0.1192 0.1993 0.0933 0.0535 0.0527 0.0527
0.0367 0.0374 0.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78190.38280784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59987540
PAW double counting = 82503.56737411 -82106.98312446
entropy T*S EENTRO = 0.06116814
eigenvalues EBANDS = -5191.51210677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63603811 eV
energy without entropy = -845.69720625 energy(sigma->0) = -845.65642749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.7022617E-04 (-0.1086328E-03)
number of electron 560.0000368 magnetization
augmentation part 41.6587769 magnetization
Broyden mixing:
rms(total) = 0.20321E-01 rms(broyden)= 0.19799E-01
rms(prec ) = 0.22712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
4.3025 2.9234 2.4939 2.3425 2.3425 2.3197 1.9878 1.8201 1.5656 1.5656
1.3639 1.1226 1.1226 1.0350 1.0350 1.0743 0.4200 0.8701 0.6116 0.6116
0.6867 0.6867 0.5874 0.5874 0.2289 0.5642 0.4783 0.3083 0.3083 0.3472
0.3472 0.0999 0.0999 0.3070 0.3070 0.2579 0.2579 0.2132 0.0306 0.0197
0.0197 0.0741 0.0741 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.84179958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59755503
PAW double counting = 82502.86167771 -82106.27595664
entropy T*S EENTRO = 0.05406188
eigenvalues EBANDS = -5193.04508959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63596788 eV
energy without entropy = -845.69002976 energy(sigma->0) = -845.65398851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1537673E-02 (-0.9441214E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6586548 magnetization
Broyden mixing:
rms(total) = 0.14369E-01 rms(broyden)= 0.14235E-01
rms(prec ) = 0.15859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
4.3158 3.1255 2.4630 2.4224 2.2463 2.0889 2.0889 1.5664 1.5664 1.1387
1.1387 1.2763 1.2763 0.9032 0.7795 0.7795 0.6343 0.6343 0.2409 0.6468
0.6468 0.5236 0.5236 0.4636 0.4636 0.3946 0.3946 0.2288 0.2288 0.2487
0.2487 0.1343 0.2276 0.2276 0.0655 0.0539 0.0539 0.0562 0.0562 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.42199125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59987414
PAW double counting = 82501.80916814 -82105.22277247
entropy T*S EENTRO = 0.05151953
eigenvalues EBANDS = -5193.46688695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63750556 eV
energy without entropy = -845.68902508 energy(sigma->0) = -845.65467873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.9619935E-04 (-0.7327027E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6584232 magnetization
Broyden mixing:
rms(total) = 0.98635E-02 rms(broyden)= 0.98145E-02
rms(prec ) = 0.11824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
4.9472 3.1601 2.5584 2.2929 2.2929 2.1011 2.1011 1.5380 1.5380 1.3749
0.9817 0.9817 1.1159 0.6933 0.6933 0.7560 0.7560 0.8584 0.5299 0.5299
0.6497 0.6497 0.6549 0.2553 0.2211 0.2211 0.5324 0.1677 0.3172 0.3172
0.3864 0.3864 0.2850 0.0690 0.1886 0.1886 0.0555 0.0555 0.0658 0.0658
0.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78188.07293803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59786147
PAW double counting = 82502.61823319 -82106.03234632
entropy T*S EENTRO = 0.05197256
eigenvalues EBANDS = -5193.81396794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63760176 eV
energy without entropy = -845.68957431 energy(sigma->0) = -845.65492594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.8418708E-03 (-0.8756242E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6590298 magnetization
Broyden mixing:
rms(total) = 0.15686E-01 rms(broyden)= 0.15628E-01
rms(prec ) = 0.18258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
4.8936 3.1040 2.5585 2.2895 2.1858 2.1858 2.0683 1.1715 1.1715 1.4314
1.4314 1.4027 1.1563 0.9548 0.9548 0.8262 0.5784 0.5784 0.6129 0.6129
0.6846 0.6846 0.6511 0.2413 0.2413 0.5434 0.3817 0.3817 0.4050 0.4050
0.3010 0.3010 0.1542 0.3065 0.0711 0.0711 0.0401 0.1264 0.1264 0.0669
0.0669 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.17032239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59630735
PAW double counting = 82504.38085451 -82107.79462257
entropy T*S EENTRO = 0.04928893
eigenvalues EBANDS = -5194.71353277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63844363 eV
energy without entropy = -845.68773256 energy(sigma->0) = -845.65487327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.5247708E-04 (-0.2944010E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6592753 magnetization
Broyden mixing:
rms(total) = 0.16901E-01 rms(broyden)= 0.16898E-01
rms(prec ) = 0.19593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
4.2579 3.1507 2.5279 2.2829 2.2435 2.0738 2.0738 1.2179 1.2179 1.4395
1.4395 1.3943 1.1216 0.9425 0.9425 0.4149 0.7510 0.7510 0.5231 0.5231
0.6116 0.6116 0.6763 0.6763 0.6564 0.2234 0.2234 0.3540 0.3540 0.3744
0.3744 0.3545 0.3545 0.3571 0.0724 0.0954 0.0954 0.0495 0.0495 0.0788
0.0788 0.1682 0.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.09359152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59622154
PAW double counting = 82504.26869636 -82107.68218493
entropy T*S EENTRO = 0.04908004
eigenvalues EBANDS = -5194.79030091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63849611 eV
energy without entropy = -845.68757615 energy(sigma->0) = -845.65485612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) : 0.4008809E-03 (-0.8247149E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6592273 magnetization
Broyden mixing:
rms(total) = 0.14093E-01 rms(broyden)= 0.14090E-01
rms(prec ) = 0.16462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
4.1778 3.1261 2.5225 2.2613 2.2613 2.0819 2.0819 1.3883 1.3883 1.4601
1.4601 1.4012 0.8498 0.8498 1.0069 1.0069 0.9406 0.9406 0.4761 0.6941
0.6941 0.6341 0.6341 0.5404 0.5404 0.5054 0.5054 0.4236 0.4236 0.3539
0.3539 0.2047 0.2047 0.2866 0.2866 0.2307 0.1012 0.1012 0.0478 0.0519
0.0519 0.1026 0.1026 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.50481011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59741686
PAW double counting = 82503.32624054 -82106.74006766
entropy T*S EENTRO = 0.05002936
eigenvalues EBANDS = -5194.38048753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63809522 eV
energy without entropy = -845.68812459 energy(sigma->0) = -845.65477168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) : 0.7094914E-04 (-0.8365119E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6589344 magnetization
Broyden mixing:
rms(total) = 0.12771E-01 rms(broyden)= 0.12770E-01
rms(prec ) = 0.15070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
3.3636 2.1841 2.3988 2.3805 2.1582 1.7922 1.7922 0.9544 0.9544 1.4842
1.2255 1.2255 1.2255 1.2255 1.2027 1.1391 0.5597 0.5597 0.5832 0.5832
0.7420 0.6976 0.6068 0.6068 0.1469 0.4465 0.3815 0.3815 0.2298 0.2298
0.2975 0.2975 0.2015 0.1254 0.1254 0.0299 0.0299 0.0677 0.0677 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.57645294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59879136
PAW double counting = 82502.34544026 -82105.75919701
entropy T*S EENTRO = 0.05034125
eigenvalues EBANDS = -5194.31053051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63802428 eV
energy without entropy = -845.68836552 energy(sigma->0) = -845.65480469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1825649E-03 (-0.1285043E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6589156 magnetization
Broyden mixing:
rms(total) = 0.15628E-01 rms(broyden)= 0.15624E-01
rms(prec ) = 0.18389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8971
3.7377 3.0081 2.4422 2.3446 2.1328 1.7818 1.7818 1.0206 1.0206 1.6013
1.2463 1.2463 1.3609 1.1930 1.1930 0.8123 0.8123 0.9965 0.4232 0.4232
0.7069 0.7069 0.6205 0.6205 0.1676 0.4439 0.4439 0.4512 0.3455 0.3455
0.2523 0.2523 0.1811 0.1811 0.1095 0.1095 0.0334 0.0334 0.0336 0.0827
0.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.02330537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59993309
PAW double counting = 82499.84783873 -82103.25889251
entropy T*S EENTRO = 0.05032523
eigenvalues EBANDS = -5194.86768931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63820684 eV
energy without entropy = -845.68853207 energy(sigma->0) = -845.65498192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2877
total energy-change (2. order) : 0.8929085E-04 (-0.4919213E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6585501 magnetization
Broyden mixing:
rms(total) = 0.15649E-01 rms(broyden)= 0.15648E-01
rms(prec ) = 0.18451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
3.6728 2.8643 2.4331 2.3235 2.0677 1.7475 1.7475 1.5948 0.9462 0.9462
1.3746 0.9856 0.9856 1.1731 1.1731 1.2168 1.2168 1.0285 0.3436 0.3436
0.2099 0.6533 0.6533 0.5062 0.5062 0.6554 0.6554 0.1610 0.4374 0.4374
0.4557 0.3132 0.3132 0.3096 0.0988 0.0988 0.1371 0.1371 0.0656 0.0287
0.0287 0.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.99567604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60159009
PAW double counting = 82497.89360374 -82101.30447062
entropy T*S EENTRO = 0.05059478
eigenvalues EBANDS = -5194.89734281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63811755 eV
energy without entropy = -845.68871233 energy(sigma->0) = -845.65498248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.4680004E-03 (-0.4559689E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6584059 magnetization
Broyden mixing:
rms(total) = 0.17147E-01 rms(broyden)= 0.17145E-01
rms(prec ) = 0.20059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9291
3.6615 3.6745 2.3616 2.3616 2.0417 2.0417 1.6217 1.6217 1.6019 1.6019
0.8833 0.8833 1.3704 1.2394 1.2394 1.1083 1.1083 1.0538 0.7135 0.7135
0.7162 0.7162 0.2599 0.3256 0.3256 0.5439 0.5439 0.4394 0.4394 0.5010
0.5010 0.3705 0.3705 0.1304 0.2118 0.1098 0.1098 0.0248 0.0248 0.1203
0.1203 0.0716 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78186.87181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60287132
PAW double counting = 82499.84281009 -82103.25451916
entropy T*S EENTRO = 0.04910897
eigenvalues EBANDS = -5195.02062974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63858555 eV
energy without entropy = -845.68769452 energy(sigma->0) = -845.65495521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4224753E-03 (-0.2142688E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6583706 magnetization
Broyden mixing:
rms(total) = 0.13137E-01 rms(broyden)= 0.13128E-01
rms(prec ) = 0.15423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
3.2233 3.0322 2.3673 2.3673 2.0378 2.0378 1.7874 1.7874 1.4861 1.4861
1.5854 0.8962 0.8962 0.5623 1.1061 1.1061 1.2079 1.2079 1.0535 0.7145
0.7145 0.2949 0.2949 0.6831 0.6513 0.6513 0.5691 0.5691 0.1579 0.4572
0.4572 0.5394 0.4656 0.3312 0.3312 0.2110 0.2110 0.1149 0.1149 0.0267
0.0267 0.0661 0.0661 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.74149808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60398521
PAW double counting = 82502.39700270 -82105.81019813
entropy T*S EENTRO = 0.04985188
eigenvalues EBANDS = -5194.15088996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63816307 eV
energy without entropy = -845.68801495 energy(sigma->0) = -845.65478037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.4369791E-03 (-0.3306931E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6583020 magnetization
Broyden mixing:
rms(total) = 0.14053E-01 rms(broyden)= 0.14053E-01
rms(prec ) = 0.16322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
2.5204 2.3959 1.7642 1.7642 2.1078 1.4645 1.4645 1.9066 1.7734 1.7734
1.4009 1.4009 1.2026 1.2026 1.1493 1.0866 1.0866 0.8345 0.7537 0.7537
0.5142 0.5142 0.6412 0.5448 0.5448 0.1882 0.4068 0.3662 0.3662 0.1338
0.2557 0.2557 0.1433 0.1433 0.1981 0.1981 0.0145 0.0145 0.0575 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78187.84752415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60265813
PAW double counting = 82507.87367310 -82111.28746029
entropy T*S EENTRO = 0.04845832
eigenvalues EBANDS = -5194.04198848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.63860005 eV
energy without entropy = -845.68705838 energy(sigma->0) = -845.65475283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 5019
total energy-change (2. order) :-0.5019382E-02 (-0.1019384E-02)
number of electron 560.0000367 magnetization
augmentation part 41.6576153 magnetization
Broyden mixing:
rms(total) = 0.99411E-02 rms(broyden)= 0.96199E-02
rms(prec ) = 0.10916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
1.6435 1.6435 2.5591 2.3421 2.3421 2.1879 1.7584 1.5151 1.5151 1.5375
1.4502 1.3483 1.3483 1.0632 1.0632 1.1358 0.7755 0.7755 0.9387 0.8499
0.5802 0.5802 0.4877 0.4877 0.6209 0.5259 0.5259 0.1893 0.3980 0.3980
0.1329 0.1372 0.1372 0.0291 0.0278 0.0278 0.1049 0.1049 0.2705 0.2705
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78181.70080886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58667435
PAW double counting = 82520.48856727 -82123.89661860
entropy T*S EENTRO = 0.03076712
eigenvalues EBANDS = -5200.16578403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64361944 eV
energy without entropy = -845.67438655 energy(sigma->0) = -845.65387514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1344293E-02 (-0.7475904E-03)
number of electron 560.0000367 magnetization
augmentation part 41.6593806 magnetization
Broyden mixing:
rms(total) = 0.15182E-01 rms(broyden)= 0.15163E-01
rms(prec ) = 0.16690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
2.5636 2.3354 2.2521 2.2521 1.5298 1.5298 1.6125 1.6125 1.7508 1.5249
1.5249 1.4351 1.4351 1.1020 1.1020 0.9714 0.9714 0.8830 0.6561 0.6561
0.7069 0.7069 0.2143 0.4892 0.4892 0.5343 0.5343 0.5968 0.4398 0.4398
0.1222 0.2020 0.2020 0.1068 0.1068 0.0245 0.0281 0.0281 0.1131 0.2184
0.2184 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78181.08410858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58081710
PAW double counting = 82522.02806421 -82125.43455175
entropy T*S EENTRO = 0.02948548
eigenvalues EBANDS = -5200.77825348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64496373 eV
energy without entropy = -845.67444921 energy(sigma->0) = -845.65479222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) :-0.2557139E-03 (-0.3395149E-04)
number of electron 560.0000367 magnetization
augmentation part 41.6592344 magnetization
Broyden mixing:
rms(total) = 0.16331E-01 rms(broyden)= 0.16329E-01
rms(prec ) = 0.17873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
1.5719 1.5719 2.5196 2.5196 2.3541 2.1761 1.7562 1.7562 1.7436 1.6236
1.6236 1.3986 1.3986 0.8862 0.8862 0.9241 0.9241 0.8925 0.8925 0.6762
0.6762 0.6137 0.6137 0.6750 0.6750 0.2277 0.4160 0.4160 0.4647 0.4647
0.1672 0.1672 0.2209 0.2209 0.0457 0.0457 0.0756 0.0756 0.0012 0.2538
0.2538 0.2421 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.90529420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58060827
PAW double counting = 82522.94901747 -82126.35564243
entropy T*S EENTRO = 0.02902502
eigenvalues EBANDS = -5200.95651687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64521944 eV
energy without entropy = -845.67424446 energy(sigma->0) = -845.65489445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.2855530E-04 (-0.3970955E-05)
number of electron 560.0000367 magnetization
augmentation part 41.6593469 magnetization
Broyden mixing:
rms(total) = 0.16801E-01 rms(broyden)= 0.16801E-01
rms(prec ) = 0.18347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
1.7181 1.7181 2.6227 2.3863 2.2321 2.2321 1.5388 1.5388 1.6584 1.6584
1.7938 1.6133 1.6133 0.9661 0.9661 0.9546 0.9546 0.6026 0.6026 0.8782
0.8782 0.7478 0.7478 0.2063 0.5098 0.5098 0.5111 0.5111 0.5783 0.0982
0.4705 0.1847 0.1847 0.3768 0.3768 0.0206 0.0206 0.0090 0.1241 0.1241
0.1997 0.1997 0.1838 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78180.91201658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58024921
PAW double counting = 82523.51834633 -82126.92453640
entropy T*S EENTRO = 0.02901008
eigenvalues EBANDS = -5200.94988395
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64524800 eV
energy without entropy = -845.67425808 energy(sigma->0) = -845.65491802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4369190E-03 (-0.6940463E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6594920 magnetization
Broyden mixing:
rms(total) = 0.16839E-01 rms(broyden)= 0.16837E-01
rms(prec ) = 0.18373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
3.5308 2.5822 1.6495 1.6495 2.1538 1.8960 1.8960 1.5173 1.5173 1.6487
1.6487 1.4024 1.1671 1.1671 0.8554 0.8554 0.6967 0.6967 0.7817 0.7817
0.7783 0.3102 0.3102 0.5582 0.4643 0.4643 0.3787 0.3787 0.1255 0.1255
0.0587 0.0299 0.0299 0.0006 0.2304 0.2304 0.1830 0.1830 0.3058 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78181.67453302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58303334
PAW double counting = 82522.83648020 -82126.24310700
entropy T*S EENTRO = 0.03042050
eigenvalues EBANDS = -5200.19068840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64481108 eV
energy without entropy = -845.67523158 energy(sigma->0) = -845.65495125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.3131257E-03 (-0.1764632E-04)
number of electron 560.0000368 magnetization
augmentation part 41.6592429 magnetization
Broyden mixing:
rms(total) = 0.16616E-01 rms(broyden)= 0.16614E-01
rms(prec ) = 0.18107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
3.3693 2.6094 1.6047 1.6047 1.7670 1.7670 2.1489 1.9323 1.9323 1.5360
1.5360 1.5505 1.3310 0.9118 0.9118 1.0334 0.7980 0.7980 0.8097 0.8097
0.6621 0.6621 0.2112 0.2112 0.1678 0.5350 0.5350 0.4110 0.4110 0.3455
0.3455 0.3550 0.0244 0.0321 0.0321 0.0003 0.2083 0.2083 0.1715 0.1715
0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.16637420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58444634
PAW double counting = 82523.54280003 -82126.94971031
entropy T*S EENTRO = 0.03151511
eigenvalues EBANDS = -5199.70075822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64449795 eV
energy without entropy = -845.67601306 energy(sigma->0) = -845.65500299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2016983E-05 (-0.9804977E-05)
number of electron 560.0000368 magnetization
augmentation part 41.6592429 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46181.29641232
-Hartree energ DENC = -78182.17733064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58453000
PAW double counting = 82523.52699424 -82126.93393134
entropy T*S EENTRO = 0.03153750
eigenvalues EBANDS = -5199.68988305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64449997 eV
energy without entropy = -845.67603747 energy(sigma->0) = -845.65501247
--------------------------------------------------------------------------------------------------------
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 -90.1687 2 -90.2394 3 -90.0073 4 -90.0420 5 -89.8983
6 -90.2383 7 -90.1159 8 -90.0812 9 -90.1921 10 -89.3559
11 -90.0213 12 -90.2191 13 -90.2282 14 -89.9233 15 -90.3090
16 -90.2197 17 -90.8956 18 -90.0543 19 -90.1878 20 -90.2098
21 -90.1926 22 -90.1119 23 -90.1256 24 -90.4818 25 -90.0373
26 -90.3571 27 -90.2088 28 -91.0169 29 -90.5871 30 -90.3529
31 -90.2783 32 -75.5662 33 -76.1246 34 -76.1309 35 -75.8101
36 -76.5717 37 -75.9612 38 -76.1282 39 -75.4521 40 -76.1158
41 -76.0679 42 -76.1210 43 -75.5640 44 -76.0953 45 -76.1188
46 -76.1046 47 -76.4425 48 -75.5902 49 -75.8742 50 -76.0895
51 -75.6707 52 -76.5518 53 -76.0749 54 -76.1399 55 -75.9671
56 -76.1075 57 -76.0616 58 -76.1057 59 -76.0996 60 -76.0413
61 -76.0114 62 -76.2431 63 -75.5900 64 -76.3047 65 -76.1181
66 -76.6462 67 -76.6175 68 -76.2577 69 -76.0972 70 -76.3101
71 -76.1283 72 -76.1332 73 -76.1071 74 -76.3169 75 -76.1655
76 -76.4666 77 -76.1937 78 -76.1160 79 -75.6153 80 -75.9429
81 -76.0849 82 -76.3334 83 -76.6107 84 -76.0731 85 -76.1363
86 -76.6738 87 -76.1121 88 -76.3145 89 -76.0946 90 -76.2298
91 -76.0891 92 -76.0818 93 -76.1064 94 -75.4344 95 -76.3763
96 -76.0705 97 -76.0670 98 -76.0184 99 -75.2941 100 -76.1863
101 -75.2372 102 -39.0550 103 -40.7986 104 -39.0905 105 -40.7685
106 -39.0613 107 -40.8373 108 -39.0935 109 -40.8305 110 -40.1198
111 -40.1034 112 -40.3273 113 -39.8607 114 -39.4120 115 -40.8922
116 -40.5054 117 -38.7507
E-fermi : -1.9302 XC(G=0): -6.1438 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1499 2.00000
2 -21.7694 2.00000
3 -21.5922 2.00000
4 -21.5482 2.00000
5 -21.5158 2.00000
6 -21.4603 2.00000
7 -21.4251 2.00000
8 -21.4237 2.00000
9 -21.3932 2.00000
10 -21.3741 2.00000
11 -21.3606 2.00000
12 -21.2978 2.00000
13 -21.2156 2.00000
14 -21.1910 2.00000
15 -20.9908 2.00000
16 -20.9443 2.00000
17 -20.9094 2.00000
18 -20.9017 2.00000
19 -20.8908 2.00000
20 -20.8769 2.00000
21 -20.8629 2.00000
22 -20.8194 2.00000
23 -20.7326 2.00000
24 -20.6792 2.00000
25 -20.5279 2.00000
26 -20.4823 2.00000
27 -20.4323 2.00000
28 -20.4239 2.00000
29 -20.4019 2.00000
30 -20.3947 2.00000
31 -20.3103 2.00000
32 -20.2784 2.00000
33 -20.2331 2.00000
34 -20.2256 2.00000
35 -20.1869 2.00000
36 -20.1844 2.00000
37 -20.1136 2.00000
38 -20.0571 2.00000
39 -20.0450 2.00000
40 -20.0274 2.00000
41 -19.9593 2.00000
42 -19.9160 2.00000
43 -19.8978 2.00000
44 -19.8777 2.00000
45 -19.8519 2.00000
46 -19.8271 2.00000
47 -19.8175 2.00000
48 -19.8148 2.00000
49 -19.8035 2.00000
50 -19.7981 2.00000
51 -19.7912 2.00000
52 -19.7692 2.00000
53 -19.7665 2.00000
54 -19.7594 2.00000
55 -19.7511 2.00000
56 -19.7440 2.00000
57 -19.7252 2.00000
58 -19.7194 2.00000
59 -19.7115 2.00000
60 -19.7052 2.00000
61 -19.6909 2.00000
62 -19.6859 2.00000
63 -19.6647 2.00000
64 -19.6500 2.00000
65 -19.5899 2.00000
66 -19.5755 2.00000
67 -19.4784 2.00000
68 -19.4056 2.00000
69 -19.3178 2.00000
70 -19.0631 2.00000
71 -11.5908 2.00000
72 -11.1275 2.00000
73 -10.9837 2.00000
74 -10.8773 2.00000
75 -10.8085 2.00000
76 -10.7957 2.00000
77 -10.7611 2.00000
78 -10.7311 2.00000
79 -10.6268 2.00000
80 -10.3843 2.00000
81 -10.3358 2.00000
82 -10.0841 2.00000
83 -10.0634 2.00000
84 -9.8776 2.00000
85 -9.8351 2.00000
86 -9.7884 2.00000
87 -9.7585 2.00000
88 -9.7410 2.00000
89 -9.6780 2.00000
90 -9.5983 2.00000
91 -9.4747 2.00000
92 -9.2196 2.00000
93 -9.0159 2.00000
94 -8.9776 2.00000
95 -8.9085 2.00000
96 -8.8463 2.00000
97 -8.7803 2.00000
98 -8.7290 2.00000
99 -8.6487 2.00000
100 -8.6236 2.00000
101 -8.5703 2.00000
102 -8.5005 2.00000
103 -8.4561 2.00000
104 -8.2591 2.00000
105 -8.2067 2.00000
106 -8.1636 2.00000
107 -8.1366 2.00000
108 -8.1145 2.00000
109 -8.0993 2.00000
110 -8.0544 2.00000
111 -8.0226 2.00000
112 -7.9932 2.00000
113 -7.9453 2.00000
114 -7.9362 2.00000
115 -7.9301 2.00000
116 -7.9125 2.00000
117 -7.8573 2.00000
118 -7.8206 2.00000
119 -7.8160 2.00000
120 -7.7676 2.00000
121 -7.7243 2.00000
122 -7.6760 2.00000
123 -7.6561 2.00000
124 -7.6348 2.00000
125 -7.6087 2.00000
126 -7.5930 2.00000
127 -7.5720 2.00000
128 -7.5183 2.00000
129 -7.4770 2.00000
130 -7.4525 2.00000
131 -7.4411 2.00000
132 -7.4315 2.00000
133 -7.3894 2.00000
134 -7.3096 2.00000
135 -7.2394 2.00000
136 -7.1731 2.00000
137 -7.0402 2.00000
138 -6.9380 2.00000
139 -6.7716 2.00000
140 -6.7413 2.00000
141 -6.6556 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57568.94659 57773.64457-69161.48371 47.41394 276.83470 -215.72990
Hartree 67700.21551 67477.93119-56991.05621 41.20642 298.17447 -129.03715
E(xc) -2611.05295 -2608.87990 -2610.78114 0.86557 -0.01230 -0.58068
Local ************************118257.88673 -62.33084 -582.85627 310.72883
n-local -802.13844 -793.09852 -778.38115 -8.35608 -2.27559 -0.42105
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Kinetic 10564.55005 10453.90075 10430.47286 -9.32114 5.23154 38.60602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8656858 -26.6736914 -40.8338443 9.0170273 -4.4283807 6.0436723
in kB -9.2664026 -19.2115031 -29.4102348 6.4944385 -3.1895042 4.3529045
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.815E+02 -.906E+02 0.461E+02 0.430E-12 0.114E-12 0.216E-11 0.817E+02 0.904E+02 -.505E+02 -.220E+00 0.257E+00 0.441E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.004181 0.084584 0.222375
3.58065 1.22216 7.20237 -0.063228 -0.056099 0.064953
2.96610 0.87237 14.27823 -0.003600 0.027537 -0.106655
0.91763 3.88766 3.51309 -0.008980 -0.036978 0.087147
0.84938 3.73618 10.84339 -0.123264 0.364557 -0.394499
3.36384 3.62790 5.36278 -0.000877 0.010752 0.040688
3.31550 3.41681 12.58432 -0.117259 0.042460 0.197953
1.19462 6.16473 8.95528 -0.093076 -0.194605 0.330468
3.63807 6.09720 7.19090 -0.014301 0.003095 0.166796
3.10024 5.82591 14.38705 -0.293328 0.156498 0.255598
1.04515 8.74535 3.44062 0.009931 -0.005036 0.083115
0.79931 8.55019 10.86674 0.268974 -0.105799 0.060978
3.44327 8.50887 5.35962 -0.016429 -0.030418 0.046471
3.30514 8.19749 12.61886 0.026539 -0.078989 0.220761
6.02722 1.70194 9.06670 0.015841 -0.041212 -0.068189
8.41137 0.97806 7.22696 0.070547 -0.011586 0.040529
7.91673 1.18762 14.44339 -0.002728 -0.020677 -0.010999
5.75312 3.60997 3.48643 0.047710 -0.019668 0.120000
5.78579 4.15253 10.80634 -0.279132 0.816201 -0.146572
8.19149 3.40094 5.38287 0.019623 0.042974 0.035116
8.10266 3.44758 12.56164 0.053306 0.012529 0.046238
6.09912 6.62892 9.02959 -0.078397 -0.051135 0.247459
8.47371 5.90592 7.15372 0.056590 0.036025 0.141421
7.95290 6.40659 15.29811 0.178903 0.153630 -0.043773
5.82431 8.48726 3.46446 0.039091 0.000333 0.117523
5.68854 9.02657 10.85883 0.294476 -0.654525 0.696980
8.28989 8.29991 5.31138 0.000940 0.011474 0.033094
8.13130 8.34605 12.77236 0.023293 -0.008443 0.070790
9.39621 3.78873 15.24114 0.171711 0.081294 -0.119843
5.31456 2.09996 15.30831 -0.164679 -0.129805 -0.148269
6.15969 4.65506 16.86509 -3.005289 2.435436 1.438542
0.63546 0.18203 2.42785 -0.014006 -0.001039 -0.015602
0.73207 0.31376 10.27931 -0.130809 0.043677 -0.160660
2.87554 2.37976 6.29488 -0.002479 0.041563 -0.028847
3.00190 1.83808 12.95452 0.027446 -0.032949 0.017346
1.44258 2.65182 2.52740 0.005136 0.023769 -0.026732
1.45982 2.72874 9.72879 -0.023103 -0.168191 -0.155327
4.01271 4.80434 6.28263 0.016437 -0.104764 -0.066337
3.44274 4.30345 13.95272 0.045431 -0.060474 -0.086773
4.47080 3.04400 4.31939 0.051226 -0.019826 -0.050727
4.30768 3.68722 11.26732 -0.423656 -0.655263 1.290295
2.10813 4.27747 4.56105 -0.062371 0.021922 -0.043556
1.86247 3.95370 12.05851 -0.027645 0.012725 -0.124074
2.54297 0.71836 8.35384 0.058770 -0.004362 -0.081285
1.46992 0.74093 14.91796 -0.022643 -0.008415 0.011259
0.07447 1.44374 7.88135 -0.060442 0.019521 -0.099203
8.72946 2.25445 15.40199 -0.038194 0.042168 0.064326
0.43282 5.10407 2.57692 -0.010371 0.003228 -0.011968
0.62879 5.16990 10.11027 -0.203687 0.141410 -0.426908
2.94232 7.26556 6.29074 -0.015778 0.079557 -0.069701
3.64437 6.70340 13.11716 0.049475 0.075470 -0.161083
1.55355 7.46494 2.50534 0.001112 -0.016424 -0.021055
1.34154 7.61766 9.66182 -0.028550 0.079474 -0.018760
4.04763 9.70253 6.29233 0.020559 -0.060600 -0.043520
3.61968 9.18693 13.87409 -0.005116 0.010678 -0.036994
4.58206 7.92083 4.35471 0.046954 0.003832 -0.031974
4.22387 8.51366 11.33720 0.478160 0.308492 -0.597227
2.21342 9.14452 4.50882 -0.051755 0.022492 -0.037079
1.75927 8.46088 12.17957 -0.080475 0.029066 -0.098665
2.63791 5.65983 8.40368 0.074644 0.025574 -0.125768
0.21787 6.29261 7.66720 -0.042501 0.054210 -0.122975
9.11754 5.32854 15.85213 -0.011953 -0.081595 0.118141
5.37499 9.65934 2.45523 0.015121 -0.011829 -0.027684
5.54627 0.81586 10.35004 0.103755 -0.026018 0.162929
7.90330 1.93310 6.01566 -0.026770 0.053049 -0.024818
7.60821 1.95124 13.01974 0.016610 -0.015914 -0.004390
6.27660 2.34148 2.54339 -0.007373 0.005250 -0.026274
6.35765 3.19769 9.61702 0.073262 -0.083731 0.115198
8.50401 4.36893 6.64983 -0.005539 -0.120580 -0.098856
8.90439 4.19475 13.73855 -0.057709 -0.040621 -0.057402
9.43985 3.24281 4.36181 0.088270 -0.023734 -0.057204
9.16057 3.21527 11.41894 1.102000 -0.284778 -1.797307
6.91752 3.98328 4.56456 -0.078319 0.018043 -0.047288
6.81629 4.26063 12.06031 -0.020072 0.017305 -0.053451
7.33201 0.98390 8.43668 -0.059517 0.019779 0.005869
6.51076 0.92914 15.26255 0.024027 0.013122 0.030500
4.89063 1.84584 7.92346 0.029921 0.005287 0.009766
3.84904 1.43723 15.54309 0.057598 0.019187 0.045285
5.33828 4.79881 2.48351 -0.003985 0.011342 -0.051599
5.66636 5.67604 10.26968 -0.156954 0.072480 -0.390079
7.98832 6.81285 5.89714 -0.033739 0.063425 -0.057523
8.02040 7.01025 13.74972 -0.025010 0.007882 -0.051855
6.31671 7.20436 2.52549 0.003442 -0.000686 -0.023154
6.25662 8.12866 9.63391 0.008499 0.080628 -0.125977
8.60621 9.23844 6.60336 0.010577 -0.063781 -0.050215
8.62717 9.53471 13.90064 -0.017333 0.025755 -0.012568
9.53717 8.16664 4.29089 0.090050 -0.016136 -0.045627
9.06503 8.10797 11.39279 -0.848386 0.198719 1.791455
7.01990 8.89665 4.49628 -0.085276 0.050002 -0.063648
6.69544 8.85747 12.17159 -0.016054 0.003027 -0.056804
7.50172 6.09504 8.43550 0.010628 -0.019307 -0.075853
6.59061 5.53563 15.55237 -0.287149 0.101825 -0.154571
5.00684 6.67406 7.83667 -0.033126 0.014081 -0.115092
3.89498 5.99756 15.80199 -0.639803 2.815840 2.777055
5.53969 3.23284 16.43084 -0.380947 -0.275935 -0.115040
5.31239 2.70919 13.78098 0.058611 0.034394 0.018569
8.10309 7.62597 16.38404 0.012711 -0.006850 0.007056
1.17837 3.55411 15.73777 -0.044763 -0.017646 0.015138
1.55958 6.34539 14.55991 -0.079985 0.002320 -0.119038
7.41041 4.21472 17.73380 0.454144 -1.737599 0.891827
5.12629 5.61686 18.08085 0.349275 -0.596291 -5.873041
0.94317 1.12583 2.52410 0.002114 -0.018270 -0.003630
1.88421 2.93589 1.71068 0.008579 -0.015839 0.008982
0.87289 5.99837 2.57787 0.007926 0.003237 0.002291
1.98471 7.71363 1.67129 0.000758 -0.011193 0.023488
5.71013 0.85173 2.54231 0.004648 -0.013612 -0.018497
6.65283 2.60701 1.68821 0.004807 -0.011243 0.012752
5.71277 5.72099 2.54868 0.014200 0.014900 0.001891
6.70632 7.45709 1.67235 0.009062 -0.015166 0.018413
5.98029 2.27820 13.20402 0.009152 -0.013218 0.002814
0.79189 0.18395 14.48531 0.033985 0.007210 0.014078
7.50606 8.38763 16.29463 -0.009622 0.003752 0.009735
1.41717 2.60272 15.75321 0.013325 -0.004845 -0.007419
1.02947 6.01809 15.31432 0.057824 0.031698 -0.018767
8.11441 4.80128 17.93128 1.338907 1.172153 0.383542
5.40705 5.39679 18.91822 1.316907 -1.020834 3.640514
3.62846 6.78195 16.52584 0.958194 -3.059367 -2.849242
-----------------------------------------------------------------------------------
total drift: -0.033657 -0.020108 0.004013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6444999693 eV
energy without entropy= -845.6760374731 energy(sigma->0) = -845.65501247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.984 0.501 2.115
4 0.627 0.983 0.503 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.608 0.931 0.473 2.011
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.111
10 0.632 0.991 0.505 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.983 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.938 0.462 2.018
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.599 0.891 0.432 1.922
29 0.622 0.947 0.465 2.034
30 0.626 0.976 0.496 2.098
31 0.620 0.938 0.460 2.018
32 1.239 2.973 0.009 4.221
33 1.232 2.999 0.005 4.237
34 1.235 2.987 0.006 4.228
35 1.235 2.983 0.006 4.223
36 1.238 2.972 0.010 4.220
37 1.234 3.001 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.237 2.997 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.239 2.990 0.006 4.235
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
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 1.242 2.951 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.972 0.010 4.220
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.232 3.005 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.973 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.243
88 1.237 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.973 0.007 4.219
93 1.231 3.007 0.005 4.243
94 1.245 2.901 0.008 4.154
95 1.230 3.008 0.005 4.243
96 1.247 2.980 0.011 4.238
97 1.243 2.955 0.011 4.209
98 1.247 2.953 0.011 4.212
99 1.242 2.963 0.010 4.215
100 1.242 3.007 0.012 4.261
101 1.254 2.902 0.012 4.167
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.163 0.007 0.001 0.170
116 0.178 0.008 0.001 0.186
117 0.121 0.003 0.000 0.124
--------------------------------------------------
tot 108.16 239.28 16.11 363.54
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1260.545
User time (sec): 954.046
System time (sec): 306.499
Elapsed time (sec): 1262.332
Maximum memory used (kb): 966716.
Average memory used (kb): N/A
Minor page faults: 449327
Major page faults: 0
Voluntary context switches: 64004