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 2024.03.28 19:08:24
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Energy of Formation : job 286 Interfaces: (Ru)4 and (Si3N4)2 (P6_3/m), structure opt. Not shape 1e-4eV
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 8
NELMIN = 2
EDIFF = 1.0e-04
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 = 1.25 0.75 1.11
NPAR = 4
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 1 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
POSCAR: Energy of Formation : job 286 Interface
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 0.133 0.067 0.333- 139 2.20 214 2.49 4 2.62 84 2.62 8 2.62 266 2.62 81 2.67 97 2.67
21 2.67 25 2.67 5 2.67 17 2.67
2 0.067 0.133 0.667- 144 2.20 210 2.49 3 2.62 23 2.62 19 2.62 232 2.62 98 2.67 26 2.67
82 2.67 22 2.67 18 2.67 6 2.67
3 0.133 0.067 0.556- 4 2.62 84 2.62 8 2.62 2 2.62 82 2.62 6 2.62 83 2.67 99 2.67
23 2.67 27 2.67 7 2.67 19 2.67
4 0.067 0.133 0.444- 3 2.62 23 2.62 19 2.62 1 2.62 21 2.62 17 2.62 100 2.67 28 2.67
84 2.67 24 2.67 20 2.67 8 2.67
5 0.333 0.067 0.333- 119 2.19 206 2.44 266 2.58 8 2.62 88 2.62 12 2.62 85 2.67 81 2.67
29 2.67 25 2.67 9 2.67 1 2.67
6 0.267 0.133 0.667- 121 2.11 232 2.39 7 2.62 27 2.62 3 2.62 82 2.67 86 2.67 26 2.67
30 2.67 10 2.67 2 2.67 257 2.67
7 0.333 0.067 0.556- 8 2.62 88 2.62 12 2.62 6 2.62 86 2.62 10 2.62 87 2.67 83 2.67
31 2.67 27 2.67 11 2.67 3 2.67
8 0.267 0.133 0.444- 7 2.62 27 2.62 3 2.62 5 2.62 25 2.62 1 2.62 28 2.67 32 2.67
84 2.67 88 2.67 4 2.67 12 2.67
9 0.533 0.067 0.333- 111 2.11 199 2.39 12 2.62 92 2.62 16 2.62 89 2.67 85 2.67 33 2.67
29 2.67 5 2.67 13 2.67 206 2.67
10 0.467 0.133 0.667- 197 2.01 112 2.30 11 2.62 31 2.62 7 2.62 34 2.67 90 2.67 30 2.67
86 2.67 14 2.67 6 2.67
11 0.533 0.067 0.556- 12 2.62 92 2.62 16 2.62 10 2.62 90 2.62 14 2.62 91 2.67 87 2.67
31 2.67 35 2.67 7 2.67 15 2.67
12 0.467 0.133 0.444- 11 2.62 31 2.62 7 2.62 9 2.62 29 2.62 5 2.62 36 2.67 32 2.67
88 2.67 92 2.67 16 2.67 8 2.67
13 0.733 0.067 0.333- 114 2.19 198 2.44 199 2.58 16 2.62 96 2.62 20 2.62 93 2.67 89 2.67
37 2.67 33 2.67 17 2.67 9 2.67
14 0.667 0.133 0.667- 208 2.01 102 2.30 15 2.62 35 2.62 11 2.62 90 2.67 94 2.67 38 2.67
34 2.67 10 2.67 18 2.67
15 0.733 0.067 0.556- 16 2.62 96 2.62 20 2.62 14 2.62 94 2.62 18 2.62 95 2.67 91 2.67
39 2.67 35 2.67 19 2.67 11 2.67
16 0.667 0.133 0.444- 15 2.62 35 2.62 11 2.62 13 2.62 33 2.62 9 2.62 92 2.67 40 2.67
36 2.67 96 2.67 12 2.67 20 2.67
17 0.933 0.067 0.333- 110 2.20 198 2.49 20 2.62 100 2.62 4 2.62 228 2.62 93 2.67 97 2.67
21 2.67 37 2.67 13 2.67 1 2.67
18 0.867 0.133 0.667- 101 2.11 207 2.39 19 2.62 39 2.62 15 2.62 22 2.67 98 2.67 38 2.67
94 2.67 2 2.67 14 2.67 210 2.67
19 0.933 0.067 0.556- 20 2.62 100 2.62 4 2.62 18 2.62 98 2.62 2 2.62 99 2.67 95 2.67
23 2.67 39 2.67 15 2.67 3 2.67
20 0.867 0.133 0.444- 19 2.62 39 2.62 15 2.62 17 2.62 37 2.62 13 2.62 24 2.67 40 2.67
96 2.67 100 2.67 4 2.67 16 2.67
21 0.133 0.267 0.333- 126 2.11 228 2.39 24 2.62 4 2.62 28 2.62 41 2.67 45 2.67 1 2.67
17 2.67 25 2.67 37 2.67 214 2.67
22 0.067 0.333 0.667- 145 2.19 210 2.44 211 2.58 23 2.62 43 2.62 39 2.62 42 2.67 46 2.67
18 2.67 2 2.67 38 2.67 26 2.67
23 0.133 0.267 0.556- 24 2.62 4 2.62 28 2.62 22 2.62 2 2.62 26 2.62 3 2.67 19 2.67
43 2.67 47 2.67 27 2.67 39 2.67
24 0.067 0.333 0.444- 23 2.62 43 2.62 39 2.62 21 2.62 41 2.62 37 2.62 44 2.67 48 2.67
20 2.67 4 2.67 40 2.67 28 2.67
25 0.333 0.267 0.333- 146 2.19 214 2.44 212 2.58 28 2.62 8 2.62 32 2.62 49 2.67 1 2.67
45 2.67 5 2.67 29 2.67 21 2.67
26 0.267 0.333 0.667- 152 2.19 231 2.44 232 2.58 27 2.62 47 2.62 23 2.62 46 2.67 50 2.67
2 2.67 6 2.67 22 2.67 30 2.67
27 0.333 0.267 0.556- 28 2.62 8 2.62 32 2.62 26 2.62 6 2.62 30 2.62 51 2.67 3 2.67
47 2.67 7 2.67 31 2.67 23 2.67
28 0.267 0.333 0.444- 27 2.62 47 2.62 23 2.62 25 2.62 45 2.62 21 2.62 48 2.67 52 2.67
4 2.67 8 2.67 24 2.67 32 2.67
29 0.533 0.267 0.333- 103 2.20 206 2.49 32 2.62 12 2.62 36 2.62 212 2.62 5 2.67 9 2.67
49 2.67 53 2.67 25 2.67 33 2.67
30 0.467 0.333 0.667- 230 2.01 122 2.30 31 2.62 51 2.62 27 2.62 50 2.67 54 2.67 10 2.67
6 2.67 34 2.67 26 2.67
31 0.533 0.267 0.556- 32 2.62 12 2.62 36 2.62 30 2.62 10 2.62 34 2.62 7 2.67 11 2.67
51 2.67 55 2.67 27 2.67 35 2.67
32 0.467 0.333 0.444- 31 2.62 51 2.62 27 2.62 29 2.62 49 2.62 25 2.62 52 2.67 56 2.67
8 2.67 12 2.67 36 2.67 28 2.67
33 0.733 0.267 0.333- 125 2.20 227 2.49 36 2.62 16 2.62 40 2.62 199 2.62 57 2.67 9 2.67
53 2.67 13 2.67 37 2.67 29 2.67
34 0.667 0.333 0.667- 35 2.62 55 2.62 31 2.62 54 2.67 58 2.67 10 2.67 14 2.67 30 2.67
38 2.67
35 0.733 0.267 0.556- 36 2.62 16 2.62 40 2.62 34 2.62 14 2.62 38 2.62 59 2.67 11 2.67
55 2.67 15 2.67 39 2.67 31 2.67
36 0.667 0.333 0.444- 35 2.62 55 2.62 31 2.62 33 2.62 53 2.62 29 2.62 56 2.67 60 2.67
12 2.67 16 2.67 32 2.67 40 2.67
37 0.933 0.267 0.333- 151 2.19 227 2.44 228 2.58 40 2.62 20 2.62 24 2.62 13 2.67 17 2.67
41 2.67 57 2.67 33 2.67 21 2.67
38 0.867 0.333 0.667- 209 2.01 143 2.30 39 2.62 59 2.62 35 2.62 58 2.67 42 2.67 18 2.67
14 2.67 22 2.67 34 2.67
39 0.933 0.267 0.556- 40 2.62 20 2.62 24 2.62 38 2.62 18 2.62 22 2.62 15 2.67 19 2.67
43 2.67 59 2.67 35 2.67 23 2.67
40 0.867 0.333 0.444- 39 2.62 59 2.62 35 2.62 37 2.62 57 2.62 33 2.62 44 2.67 60 2.67
16 2.67 20 2.67 24 2.67 36 2.67
41 0.133 0.467 0.333- 229 2.01 124 2.30 44 2.62 24 2.62 48 2.62 61 2.67 65 2.67 21 2.67
37 2.67 45 2.67 57 2.67
42 0.067 0.533 0.667- 142 2.11 211 2.39 43 2.62 63 2.62 59 2.62 38 2.67 22 2.67 62 2.67
66 2.67 58 2.67 46 2.67 254 2.67
43 0.133 0.467 0.556- 44 2.62 24 2.62 48 2.62 42 2.62 22 2.62 46 2.62 63 2.67 67 2.67
23 2.67 39 2.67 47 2.67 59 2.67
44 0.067 0.533 0.444- 43 2.62 63 2.62 59 2.62 41 2.62 61 2.62 57 2.62 24 2.67 40 2.67
64 2.67 68 2.67 60 2.67 48 2.67
45 0.333 0.467 0.333- 213 2.01 141 2.30 48 2.62 28 2.62 52 2.62 65 2.67 69 2.67 25 2.67
21 2.67 49 2.67 41 2.67
46 0.267 0.533 0.667- 123 2.20 231 2.49 47 2.62 67 2.62 43 2.62 211 2.62 26 2.67 22 2.67
70 2.67 66 2.67 42 2.67 50 2.67
47 0.333 0.467 0.556- 48 2.62 28 2.62 52 2.62 46 2.62 26 2.62 50 2.62 67 2.67 71 2.67
27 2.67 23 2.67 51 2.67 43 2.67
48 0.267 0.533 0.444- 47 2.62 67 2.62 43 2.62 45 2.62 65 2.62 41 2.62 28 2.67 24 2.67
68 2.67 72 2.67 44 2.67 52 2.67
49 0.533 0.467 0.333- 140 2.11 212 2.39 52 2.62 32 2.62 56 2.62 69 2.67 73 2.67 25 2.67
29 2.67 45 2.67 53 2.67 252 2.67
50 0.467 0.533 0.667- 175 2.11 233 2.39 51 2.62 71 2.62 47 2.62 30 2.67 26 2.67 74 2.67
70 2.67 54 2.67 46 2.67 231 2.67
51 0.533 0.467 0.556- 52 2.62 32 2.62 56 2.62 50 2.62 30 2.62 54 2.62 71 2.67 75 2.67
27 2.67 31 2.67 47 2.67 55 2.67
52 0.467 0.533 0.444- 51 2.62 71 2.62 47 2.62 49 2.62 69 2.62 45 2.62 32 2.67 28 2.67
76 2.67 72 2.67 56 2.67 48 2.67
53 0.733 0.467 0.333- 158 2.20 252 2.49 56 2.62 36 2.62 60 2.62 238 2.62 77 2.67 73 2.67
29 2.67 33 2.67 57 2.67 49 2.67
54 0.667 0.533 0.667- 234 2.01 176 2.30 55 2.62 75 2.62 51 2.62 34 2.67 30 2.67 74 2.67
78 2.67 50 2.67 58 2.67
55 0.733 0.467 0.556- 56 2.62 36 2.62 60 2.62 54 2.62 34 2.62 58 2.62 75 2.67 79 2.67
35 2.67 31 2.67 59 2.67 51 2.67
56 0.667 0.533 0.444- 55 2.62 75 2.62 51 2.62 53 2.62 73 2.62 49 2.62 32 2.67 36 2.67
76 2.67 80 2.67 52 2.67 60 2.67
57 0.933 0.467 0.333- 171 2.11 238 2.39 60 2.62 40 2.62 44 2.62 77 2.67 61 2.67 33 2.67
37 2.67 53 2.67 41 2.67 227 2.67
58 0.867 0.533 0.667- 256 2.01 153 2.30 59 2.62 79 2.62 55 2.62 38 2.67 34 2.67 62 2.67
78 2.67 42 2.67 54 2.67
59 0.933 0.467 0.556- 60 2.62 40 2.62 44 2.62 58 2.62 38 2.62 42 2.62 79 2.67 63 2.67
35 2.67 39 2.67 55 2.67 43 2.67
60 0.867 0.533 0.444- 59 2.62 79 2.62 55 2.62 57 2.62 77 2.62 53 2.62 40 2.67 36 2.67
64 2.67 80 2.67 44 2.67 56 2.67
61 0.133 0.667 0.333- 236 2.01 172 2.30 64 2.62 44 2.62 68 2.62 41 2.67 57 2.67 81 2.67
85 2.67 65 2.67 77 2.67
62 0.067 0.733 0.667- 184 2.19 254 2.44 255 2.58 63 2.62 83 2.62 79 2.62 82 2.67 86 2.67
58 2.67 42 2.67 78 2.67 66 2.67
63 0.133 0.667 0.556- 64 2.62 44 2.62 68 2.62 62 2.62 42 2.62 66 2.62 43 2.67 59 2.67
83 2.67 87 2.67 67 2.67 79 2.67
64 0.067 0.733 0.444- 63 2.62 83 2.62 79 2.62 61 2.62 81 2.62 77 2.62 84 2.67 88 2.67
60 2.67 44 2.67 80 2.67 68 2.67
65 0.333 0.667 0.333- 68 2.62 48 2.62 72 2.62 45 2.67 41 2.67 89 2.67 85 2.67 69 2.67
61 2.67
66 0.267 0.733 0.667- 154 2.20 254 2.49 67 2.62 87 2.62 63 2.62 258 2.62 86 2.67 90 2.67
42 2.67 46 2.67 62 2.67 70 2.67
67 0.333 0.667 0.556- 68 2.62 48 2.62 72 2.62 66 2.62 46 2.62 70 2.62 47 2.67 43 2.67
91 2.67 87 2.67 71 2.67 63 2.67
68 0.267 0.733 0.444- 67 2.62 87 2.62 63 2.62 65 2.62 85 2.62 61 2.62 88 2.67 92 2.67
44 2.67 48 2.67 64 2.67 72 2.67
69 0.533 0.667 0.333- 251 2.01 157 2.30 72 2.62 52 2.62 76 2.62 49 2.67 45 2.67 89 2.67
93 2.67 65 2.67 73 2.67
70 0.467 0.733 0.667- 185 2.20 268 2.49 71 2.62 91 2.62 67 2.62 233 2.62 94 2.67 90 2.67
46 2.67 50 2.67 74 2.67 66 2.67
71 0.533 0.667 0.556- 72 2.62 52 2.62 76 2.62 70 2.62 50 2.62 74 2.62 51 2.67 47 2.67
91 2.67 95 2.67 67 2.67 75 2.67
72 0.467 0.733 0.444- 71 2.62 91 2.62 67 2.62 69 2.62 89 2.62 65 2.62 92 2.67 96 2.67
48 2.67 52 2.67 76 2.67 68 2.67
73 0.733 0.667 0.333- 183 2.19 252 2.44 253 2.58 76 2.62 56 2.62 80 2.62 53 2.67 49 2.67
97 2.67 93 2.67 77 2.67 69 2.67
74 0.667 0.733 0.667- 177 2.19 235 2.44 233 2.58 75 2.62 95 2.62 71 2.62 94 2.67 98 2.67
50 2.67 54 2.67 70 2.67 78 2.67
75 0.733 0.667 0.556- 76 2.62 56 2.62 80 2.62 74 2.62 54 2.62 78 2.62 55 2.67 51 2.67
99 2.67 95 2.67 79 2.67 71 2.67
76 0.667 0.733 0.444- 75 2.62 95 2.62 71 2.62 73 2.62 93 2.62 69 2.62 96 2.67 100 2.67
52 2.67 56 2.67 72 2.67 80 2.67
77 0.933 0.667 0.333- 178 2.19 237 2.44 238 2.58 80 2.62 60 2.62 64 2.62 53 2.67 57 2.67
97 2.67 81 2.67 73 2.67 61 2.67
78 0.867 0.733 0.667- 155 2.11 255 2.39 79 2.62 99 2.62 75 2.62 98 2.67 82 2.67 58 2.67
54 2.67 62 2.67 74 2.67 235 2.67
79 0.933 0.667 0.556- 80 2.62 60 2.62 64 2.62 78 2.62 58 2.62 62 2.62 59 2.67 55 2.67
83 2.67 99 2.67 75 2.67 63 2.67
80 0.867 0.733 0.444- 79 2.62 99 2.62 75 2.62 77 2.62 97 2.62 73 2.62 84 2.67 100 2.67
56 2.67 60 2.67 64 2.67 76 2.67
81 0.133 0.867 0.333- 186 2.11 266 2.39 84 2.62 64 2.62 88 2.62 1 2.67 5 2.67 61 2.67
77 2.67 85 2.67 97 2.67 237 2.67
82 0.067 0.933 0.667- 195 2.20 257 2.49 83 2.62 3 2.62 99 2.62 255 2.62 78 2.67 62 2.67
6 2.67 2 2.67 98 2.67 86 2.67
83 0.133 0.867 0.556- 84 2.62 64 2.62 88 2.62 82 2.62 62 2.62 86 2.62 3 2.67 7 2.67
63 2.67 79 2.67 87 2.67 99 2.67
84 0.067 0.933 0.444- 83 2.62 3 2.62 99 2.62 81 2.62 1 2.62 97 2.62 64 2.67 80 2.67
4 2.67 8 2.67 100 2.67 88 2.67
85 0.333 0.867 0.333- 267 2.01 187 2.30 88 2.62 68 2.62 92 2.62 9 2.67 5 2.67 65 2.67
61 2.67 89 2.67 81 2.67
86 0.267 0.933 0.667- 113 2.19 257 2.44 258 2.58 87 2.62 7 2.62 83 2.62 66 2.67 62 2.67
10 2.67 6 2.67 90 2.67 82 2.67
87 0.333 0.867 0.556- 88 2.62 68 2.62 92 2.62 86 2.62 66 2.62 90 2.62 7 2.67 11 2.67
67 2.67 63 2.67 91 2.67 83 2.67
88 0.267 0.933 0.444- 87 2.62 7 2.62 83 2.62 85 2.62 5 2.62 81 2.62 68 2.67 64 2.67
8 2.67 12 2.67 84 2.67 92 2.67
89 0.533 0.867 0.333- 259 2.01 194 2.30 92 2.62 72 2.62 96 2.62 9 2.67 13 2.67 65 2.67
69 2.67 85 2.67 93 2.67
90 0.467 0.933 0.667- 196 2.11 258 2.39 91 2.62 11 2.62 87 2.62 70 2.67 66 2.67 14 2.67
10 2.67 94 2.67 86 2.67 268 2.67
91 0.533 0.867 0.556- 92 2.62 72 2.62 96 2.62 90 2.62 70 2.62 94 2.62 11 2.67 15 2.67
67 2.67 71 2.67 87 2.67 95 2.67
92 0.467 0.933 0.444- 91 2.62 11 2.62 87 2.62 89 2.62 9 2.62 85 2.62 72 2.67 68 2.67
16 2.67 12 2.67 96 2.67 88 2.67
93 0.733 0.867 0.333- 156 2.11 253 2.39 96 2.62 76 2.62 100 2.62 17 2.67 13 2.67 73 2.67
69 2.67 97 2.67 89 2.67 198 2.67
94 0.667 0.933 0.667- 120 2.19 268 2.44 207 2.58 95 2.62 15 2.62 91 2.62 74 2.67 70 2.67
18 2.67 14 2.67 90 2.67 98 2.67
95 0.733 0.867 0.556- 96 2.62 76 2.62 100 2.62 94 2.62 74 2.62 98 2.62 15 2.67 19 2.67
75 2.67 71 2.67 99 2.67 91 2.67
96 0.667 0.933 0.444- 95 2.62 15 2.62 91 2.62 93 2.62 13 2.62 89 2.62 72 2.67 76 2.67
16 2.67 20 2.67 92 2.67 100 2.67
97 0.933 0.867 0.333- 173 2.20 237 2.49 100 2.62 80 2.62 84 2.62 253 2.62 17 2.67 1 2.67
73 2.67 77 2.67 93 2.67 81 2.67
98 0.867 0.933 0.667- 174 2.20 235 2.49 99 2.62 19 2.62 95 2.62 207 2.62 78 2.67 74 2.67
2 2.67 18 2.67 82 2.67 94 2.67
99 0.933 0.867 0.556- 100 2.62 80 2.62 84 2.62 98 2.62 78 2.62 82 2.62 19 2.67 3 2.67
75 2.67 79 2.67 95 2.67 83 2.67
100 0.867 0.933 0.444- 99 2.62 19 2.62 95 2.62 97 2.62 17 2.62 93 2.62 80 2.67 76 2.67
4 2.67 20 2.67 84 2.67 96 2.67
101 0.880 0.090 0.771- 207 0.96 210 1.76 18 2.11
102 0.576 0.123 0.771- 208 0.96 197 1.76 14 2.30
103 0.456 0.213 0.229- 206 0.96 212 1.76 29 2.20
104 0.880 0.090 0.924- 204 0.96 216 1.76
105 0.576 0.123 0.924- 205 0.96 200 1.76
106 0.456 0.213 0.076- 203 0.96 218 1.76
107 0.880 0.090 0.076- 201 0.96 222 1.76
108 0.576 0.123 0.076- 202 0.96 203 1.76
109 0.456 0.213 0.924- 200 0.96 224 1.76
110 0.880 0.090 0.229- 198 0.96 228 1.76 17 2.20
111 0.576 0.123 0.229- 199 0.96 206 1.76 9 2.11
112 0.456 0.213 0.771- 197 0.96 230 1.76 10 2.30
113 0.333 0.000 0.771- 258 1.75 257 1.75 197 1.75 86 2.19
114 0.667 0.000 0.229- 199 1.75 198 1.75 259 1.75 13 2.19
115 0.333 0.000 0.924- 261 1.75 260 1.75 200 1.75
116 0.667 0.000 0.076- 202 1.75 201 1.75 262 1.75
117 0.333 0.000 0.076- 264 1.75 263 1.75 203 1.75
118 0.667 0.000 0.924- 205 1.75 204 1.75 265 1.75
119 0.333 0.000 0.229- 267 1.75 266 1.75 206 1.75 5 2.19
120 0.667 0.000 0.771- 208 1.75 207 1.75 268 1.75 94 2.19
121 0.210 0.120 0.771- 232 0.96 257 1.76 6 2.11
122 0.547 0.424 0.771- 230 0.96 234 1.76 30 2.30
123 0.243 0.456 0.771- 231 0.96 211 1.76 46 2.20
124 0.123 0.547 0.229- 229 0.96 236 1.76 41 2.30
125 0.787 0.243 0.229- 227 0.96 199 1.76 33 2.20
126 0.090 0.210 0.229- 228 0.96 214 1.76 21 2.11
127 0.210 0.120 0.924- 226 0.96 260 1.76
128 0.547 0.424 0.924- 224 0.96 240 1.76
129 0.243 0.456 0.924- 225 0.96 217 1.76
130 0.123 0.547 0.076- 223 0.96 242 1.76
131 0.787 0.243 0.076- 221 0.96 202 1.76
132 0.090 0.210 0.076- 222 0.96 220 1.76
133 0.210 0.120 0.076- 220 0.96 263 1.76
134 0.547 0.424 0.076- 218 0.96 246 1.76
135 0.243 0.456 0.076- 219 0.96 223 1.76
136 0.123 0.547 0.924- 217 0.96 248 1.76
137 0.787 0.243 0.924- 215 0.96 205 1.76
138 0.090 0.210 0.924- 216 0.96 226 1.76
139 0.210 0.120 0.229- 214 0.96 266 1.76 1 2.20
140 0.547 0.424 0.229- 212 0.96 252 1.76 49 2.11
141 0.243 0.456 0.229- 213 0.96 229 1.76 45 2.30
142 0.123 0.547 0.771- 211 0.96 254 1.76 42 2.11
143 0.787 0.243 0.771- 209 0.96 208 1.76 38 2.30
144 0.090 0.210 0.771- 210 0.96 232 1.76 2 2.20
145 0.000 0.333 0.771- 211 1.75 210 1.75 209 1.75 22 2.19
146 0.333 0.333 0.229- 214 1.75 212 1.75 213 1.75 25 2.19
147 0.000 0.333 0.924- 217 1.75 216 1.75 215 1.75
148 0.333 0.333 0.076- 220 1.75 218 1.75 219 1.75
149 0.000 0.333 0.076- 223 1.75 222 1.75 221 1.75
150 0.333 0.333 0.924- 226 1.75 224 1.75 225 1.75
151 0.000 0.333 0.229- 229 1.75 228 1.75 227 1.75 37 2.19
152 0.333 0.333 0.771- 232 1.75 230 1.75 231 1.75 26 2.19
153 0.877 0.453 0.771- 256 0.96 209 1.76 58 2.30
154 0.213 0.757 0.771- 254 0.96 258 1.76 66 2.20
155 0.910 0.790 0.771- 255 0.96 235 1.76 78 2.11
156 0.790 0.880 0.229- 253 0.96 198 1.76 93 2.11
157 0.453 0.576 0.229- 251 0.96 213 1.76 69 2.30
158 0.757 0.544 0.229- 252 0.96 238 1.76 53 2.20
159 0.877 0.453 0.924- 250 0.96 215 1.76
160 0.213 0.757 0.924- 248 0.96 261 1.76
161 0.910 0.790 0.924- 249 0.96 241 1.76
162 0.790 0.880 0.076- 247 0.96 201 1.76
163 0.453 0.576 0.076- 245 0.96 219 1.76
164 0.757 0.544 0.076- 246 0.96 244 1.76
165 0.877 0.453 0.076- 244 0.96 221 1.76
166 0.213 0.757 0.076- 242 0.96 264 1.76
167 0.910 0.790 0.076- 243 0.96 247 1.76
168 0.790 0.880 0.924- 241 0.96 204 1.76
169 0.453 0.576 0.924- 239 0.96 225 1.76
170 0.757 0.544 0.924- 240 0.96 250 1.76
171 0.877 0.453 0.229- 238 0.96 227 1.76 57 2.11
172 0.213 0.757 0.229- 236 0.96 267 1.76 61 2.30
173 0.910 0.790 0.229- 237 0.96 253 1.76 97 2.20
174 0.790 0.880 0.771- 235 0.96 207 1.76 98 2.20
175 0.453 0.576 0.771- 233 0.96 231 1.76 50 2.11
176 0.757 0.544 0.771- 234 0.96 256 1.76 54 2.30
177 0.667 0.667 0.771- 235 1.75 233 1.75 234 1.75 74 2.19
178 0.000 0.667 0.229- 238 1.75 237 1.75 236 1.75 77 2.19
179 0.667 0.667 0.924- 241 1.75 239 1.75 240 1.75
180 0.000 0.667 0.076- 244 1.75 243 1.75 242 1.75
181 0.667 0.667 0.076- 247 1.75 245 1.75 246 1.75
182 0.000 0.667 0.924- 250 1.75 249 1.75 248 1.75
183 0.667 0.667 0.229- 253 1.75 251 1.75 252 1.75 73 2.19
184 0.000 0.667 0.771- 256 1.75 255 1.75 254 1.75 62 2.19
185 0.544 0.787 0.771- 268 0.96 233 1.76 70 2.20
186 0.120 0.910 0.229- 266 0.96 237 1.76 81 2.11
187 0.424 0.877 0.229- 267 0.96 259 1.76 85 2.30
188 0.544 0.787 0.924- 265 0.96 239 1.76
189 0.120 0.910 0.076- 263 0.96 243 1.76
190 0.424 0.877 0.076- 264 0.96 262 1.76
191 0.544 0.787 0.076- 262 0.96 245 1.76
192 0.120 0.910 0.924- 260 0.96 249 1.76
193 0.424 0.877 0.924- 261 0.96 265 1.76
194 0.544 0.787 0.229- 259 0.96 251 1.76 89 2.30
195 0.120 0.910 0.771- 257 0.96 255 1.76 82 2.20
196 0.424 0.877 0.771- 258 0.96 268 1.76 90 2.11
197 0.454 0.140 0.771- 112 0.96 113 1.75 102 1.76 10 2.01
198 0.807 0.020 0.229- 110 0.96 114 1.75 156 1.76 13 2.44 17 2.49 93 2.67
199 0.647 0.120 0.229- 111 0.96 114 1.75 125 1.76 9 2.39 13 2.58 33 2.62
200 0.454 0.140 0.924- 109 0.96 115 1.75 105 1.76
201 0.807 0.020 0.076- 107 0.96 116 1.75 162 1.76
202 0.647 0.120 0.076- 108 0.96 116 1.75 131 1.76
203 0.454 0.140 0.076- 106 0.96 117 1.75 108 1.76
204 0.807 0.020 0.924- 104 0.96 118 1.75 168 1.76
205 0.647 0.120 0.924- 105 0.96 118 1.75 137 1.76
206 0.454 0.140 0.229- 103 0.96 119 1.75 111 1.76 5 2.44 29 2.49 9 2.67
207 0.807 0.020 0.771- 101 0.96 120 1.75 174 1.76 18 2.39 94 2.58 98 2.62
208 0.647 0.120 0.771- 102 0.96 120 1.75 143 1.76 14 2.01
209 0.860 0.314 0.771- 143 0.96 145 1.75 153 1.76 38 2.01
210 0.020 0.213 0.771- 144 0.96 145 1.75 101 1.76 22 2.44 2 2.49 18 2.67
211 0.120 0.473 0.771- 142 0.96 145 1.75 123 1.76 42 2.39 22 2.58 46 2.62
212 0.473 0.353 0.229- 140 0.96 146 1.75 103 1.76 49 2.39 25 2.58 29 2.62
213 0.314 0.454 0.229- 141 0.96 146 1.75 157 1.76 45 2.01
214 0.213 0.193 0.229- 139 0.96 146 1.75 126 1.76 25 2.44 1 2.49 21 2.67
215 0.860 0.314 0.924- 137 0.96 147 1.75 159 1.76
216 0.020 0.213 0.924- 138 0.96 147 1.75 104 1.76
217 0.120 0.473 0.924- 136 0.96 147 1.75 129 1.76
218 0.473 0.353 0.076- 134 0.96 148 1.75 106 1.76
219 0.314 0.454 0.076- 135 0.96 148 1.75 163 1.76
220 0.213 0.193 0.076- 133 0.96 148 1.75 132 1.76
221 0.860 0.314 0.076- 131 0.96 149 1.75 165 1.76
222 0.020 0.213 0.076- 132 0.96 149 1.75 107 1.76
223 0.120 0.473 0.076- 130 0.96 149 1.75 135 1.76
224 0.473 0.353 0.924- 128 0.96 150 1.75 109 1.76
225 0.314 0.454 0.924- 129 0.96 150 1.75 169 1.76
226 0.213 0.193 0.924- 127 0.96 150 1.75 138 1.76
227 0.860 0.314 0.229- 125 0.96 151 1.75 171 1.76 37 2.44 33 2.49 57 2.67
228 0.020 0.213 0.229- 126 0.96 151 1.75 110 1.76 21 2.39 37 2.58 17 2.62
229 0.120 0.473 0.229- 124 0.96 151 1.75 141 1.76 41 2.01
230 0.473 0.353 0.771- 122 0.96 152 1.75 112 1.76 30 2.01
231 0.314 0.454 0.771- 123 0.96 152 1.75 175 1.76 26 2.44 46 2.49 50 2.67
232 0.213 0.193 0.771- 121 0.96 152 1.75 144 1.76 6 2.39 26 2.58 2 2.62
233 0.527 0.647 0.771- 175 0.96 177 1.75 185 1.76 50 2.39 74 2.58 70 2.62
234 0.686 0.546 0.771- 176 0.96 177 1.75 122 1.76 54 2.01
235 0.787 0.807 0.771- 174 0.96 177 1.75 155 1.76 74 2.44 98 2.49 78 2.67
236 0.140 0.686 0.229- 172 0.96 178 1.75 124 1.76 61 2.01
237 0.980 0.787 0.229- 173 0.96 178 1.75 186 1.76 77 2.44 97 2.49 81 2.67
238 0.880 0.527 0.229- 171 0.96 178 1.75 158 1.76 57 2.39 77 2.58 53 2.62
239 0.527 0.647 0.924- 169 0.96 179 1.75 188 1.76
240 0.686 0.546 0.924- 170 0.96 179 1.75 128 1.76
241 0.787 0.807 0.924- 168 0.96 179 1.75 161 1.76
242 0.140 0.686 0.076- 166 0.96 180 1.75 130 1.76
243 0.980 0.787 0.076- 167 0.96 180 1.75 189 1.76
244 0.880 0.527 0.076- 165 0.96 180 1.75 164 1.76
245 0.527 0.647 0.076- 163 0.96 181 1.75 191 1.76
246 0.686 0.546 0.076- 164 0.96 181 1.75 134 1.76
247 0.787 0.807 0.076- 162 0.96 181 1.75 167 1.76
248 0.140 0.686 0.924- 160 0.96 182 1.75 136 1.76
249 0.980 0.787 0.924- 161 0.96 182 1.75 192 1.76
250 0.880 0.527 0.924- 159 0.96 182 1.75 170 1.76
251 0.527 0.647 0.229- 157 0.96 183 1.75 194 1.76 69 2.01
252 0.686 0.546 0.229- 158 0.96 183 1.75 140 1.76 73 2.44 53 2.49 49 2.67
253 0.787 0.807 0.229- 156 0.96 183 1.75 173 1.76 93 2.39 73 2.58 97 2.62
254 0.140 0.686 0.771- 154 0.96 184 1.75 142 1.76 62 2.44 66 2.49 42 2.67
255 0.980 0.787 0.771- 155 0.96 184 1.75 195 1.76 78 2.39 62 2.58 82 2.62
256 0.880 0.527 0.771- 153 0.96 184 1.75 176 1.76 58 2.01
257 0.193 0.980 0.771- 195 0.96 113 1.75 121 1.76 86 2.44 82 2.49 6 2.67
258 0.353 0.880 0.771- 196 0.96 113 1.75 154 1.76 90 2.39 86 2.58 66 2.62
259 0.546 0.860 0.229- 194 0.96 114 1.75 187 1.76 89 2.01
260 0.193 0.980 0.924- 192 0.96 115 1.75 127 1.76
261 0.353 0.880 0.924- 193 0.96 115 1.75 160 1.76
262 0.546 0.860 0.076- 191 0.96 116 1.75 190 1.76
263 0.193 0.980 0.076- 189 0.96 117 1.75 133 1.76
264 0.353 0.880 0.076- 190 0.96 117 1.75 166 1.76
265 0.546 0.860 0.924- 188 0.96 118 1.75 193 1.76
266 0.193 0.980 0.229- 186 0.96 119 1.75 139 1.76 81 2.39 5 2.58 1 2.62
267 0.353 0.880 0.229- 187 0.96 119 1.75 172 1.76 85 2.01
268 0.546 0.860 0.771- 185 0.96 120 1.75 196 1.76 94 2.44 70 2.49 90 2.67
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a hexagonal cell.
ALAT = 13.3352000000
C/A-ratio = 1.4308431880
Lattice vectors:
A1 = ( 13.3352000000, 0.0000000000, 0.0000000000)
A2 = ( -6.6676000000, 11.5486219600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 19.0805800800)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry S_6 .
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
hexagonal supercell.
Subroutine GETGRP returns: Found 6 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry S_6 .
Subroutine INISYM returns: Found 6 space group operations
(whereof 6 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2938.4701
direct lattice vectors reciprocal lattice vectors
13.335200000 0.000000000 0.000000000 0.074989501 0.043295209 0.000000000
-6.667600000 11.548621960 0.000000000 0.000000000 0.086590418 0.000000000
0.000000000 0.000000000 19.080580080 0.000000000 0.000000000 0.052409308
length of vectors
13.335200000 13.335199996 19.080580080 0.086590418 0.086590418 0.052409308
position of ions in fractional coordinates (direct lattice)
0.133333330 0.066666670 0.333458680
0.066666670 0.133333330 0.666541320
0.133333330 0.066666670 0.555513770
0.066666670 0.133333330 0.444486230
0.333333330 0.066666670 0.333458680
0.266666670 0.133333330 0.666541320
0.333333330 0.066666670 0.555513770
0.266666670 0.133333330 0.444486230
0.533333330 0.066666670 0.333458680
0.466666670 0.133333330 0.666541320
0.533333330 0.066666670 0.555513770
0.466666670 0.133333330 0.444486230
0.733333330 0.066666670 0.333458680
0.666666670 0.133333330 0.666541320
0.733333330 0.066666670 0.555513770
0.666666670 0.133333330 0.444486230
0.933333330 0.066666670 0.333458680
0.866666670 0.133333330 0.666541320
0.933333330 0.066666670 0.555513770
0.866666670 0.133333330 0.444486230
0.133333330 0.266666670 0.333458680
0.066666670 0.333333330 0.666541320
0.133333330 0.266666670 0.555513770
0.066666670 0.333333330 0.444486230
0.333333330 0.266666670 0.333458680
0.266666670 0.333333330 0.666541320
0.333333330 0.266666670 0.555513770
0.266666670 0.333333330 0.444486230
0.533333330 0.266666670 0.333458680
0.466666670 0.333333330 0.666541320
0.533333330 0.266666670 0.555513770
0.466666670 0.333333330 0.444486230
0.733333330 0.266666670 0.333458680
0.666666670 0.333333330 0.666541320
0.733333330 0.266666670 0.555513770
0.666666670 0.333333330 0.444486230
0.933333330 0.266666670 0.333458680
0.866666670 0.333333330 0.666541320
0.933333330 0.266666670 0.555513770
0.866666670 0.333333330 0.444486230
0.133333330 0.466666670 0.333458680
0.066666670 0.533333330 0.666541320
0.133333330 0.466666670 0.555513770
0.066666670 0.533333330 0.444486230
0.333333330 0.466666670 0.333458680
0.266666670 0.533333330 0.666541320
0.333333330 0.466666670 0.555513770
0.266666670 0.533333330 0.444486230
0.533333330 0.466666670 0.333458680
0.466666670 0.533333330 0.666541320
0.533333330 0.466666670 0.555513770
0.466666670 0.533333330 0.444486230
0.733333330 0.466666670 0.333458680
0.666666670 0.533333330 0.666541320
0.733333330 0.466666670 0.555513770
0.666666670 0.533333330 0.444486230
0.933333330 0.466666670 0.333458680
0.866666670 0.533333330 0.666541320
0.933333330 0.466666670 0.555513770
0.866666670 0.533333330 0.444486230
0.133333330 0.666666670 0.333458680
0.066666670 0.733333330 0.666541320
0.133333330 0.666666670 0.555513770
0.066666670 0.733333330 0.444486230
0.333333330 0.666666670 0.333458680
0.266666670 0.733333330 0.666541320
0.333333330 0.666666670 0.555513770
0.266666670 0.733333330 0.444486230
0.533333330 0.666666670 0.333458680
0.466666670 0.733333330 0.666541320
0.533333330 0.666666670 0.555513770
0.466666670 0.733333330 0.444486230
0.733333330 0.666666670 0.333458680
0.666666670 0.733333330 0.666541320
0.733333330 0.666666670 0.555513770
0.666666670 0.733333330 0.444486230
0.933333330 0.666666670 0.333458680
0.866666670 0.733333330 0.666541320
0.933333330 0.666666670 0.555513770
0.866666670 0.733333330 0.444486230
0.133333330 0.866666670 0.333458680
0.066666670 0.933333330 0.666541320
0.133333330 0.866666670 0.555513770
0.066666670 0.933333330 0.444486230
0.333333330 0.866666670 0.333458680
0.266666670 0.933333330 0.666541320
0.333333330 0.866666670 0.555513770
0.266666670 0.933333330 0.444486230
0.533333330 0.866666670 0.333458680
0.466666670 0.933333330 0.666541320
0.533333330 0.866666670 0.555513770
0.466666670 0.933333330 0.444486230
0.733333330 0.866666670 0.333458680
0.666666670 0.933333330 0.666541320
0.733333330 0.866666670 0.555513770
0.666666670 0.933333330 0.444486230
0.933333330 0.866666670 0.333458680
0.866666670 0.933333330 0.666541320
0.933333330 0.866666670 0.555513770
0.866666670 0.933333330 0.444486230
0.880139990 0.090350200 0.771359940
0.576316470 0.123123120 0.771359940
0.456456460 0.213473320 0.228640060
0.880139990 0.090350200 0.923786650
0.576316470 0.123123120 0.923786650
0.456456460 0.213473320 0.076213350
0.880139990 0.090350200 0.076213360
0.576316470 0.123123120 0.076213360
0.456456460 0.213473320 0.923786640
0.880139990 0.090350200 0.228640060
0.576316470 0.123123120 0.228640060
0.456456460 0.213473320 0.771359940
0.333333330 0.000000000 0.771359940
0.666666670 0.000000000 0.228640060
0.333333330 0.000000000 0.923786650
0.666666670 0.000000000 0.076213350
0.333333330 0.000000000 0.076213360
0.666666670 0.000000000 0.923786640
0.333333330 0.000000000 0.228640060
0.666666670 0.000000000 0.771359940
0.210210210 0.119860010 0.771359940
0.546806660 0.423683530 0.771359940
0.242983130 0.456456460 0.771359940
0.123123120 0.546806660 0.228640060
0.786526680 0.242983130 0.228640060
0.090350200 0.210210210 0.228640060
0.210210210 0.119860010 0.923786650
0.546806660 0.423683530 0.923786650
0.242983130 0.456456460 0.923786650
0.123123120 0.546806660 0.076213350
0.786526680 0.242983130 0.076213350
0.090350200 0.210210210 0.076213350
0.210210210 0.119860010 0.076213360
0.546806660 0.423683530 0.076213360
0.242983130 0.456456460 0.076213360
0.123123120 0.546806660 0.923786640
0.786526680 0.242983130 0.923786640
0.090350200 0.210210210 0.923786640
0.210210210 0.119860010 0.228640060
0.546806660 0.423683530 0.228640060
0.242983130 0.456456460 0.228640060
0.123123120 0.546806660 0.771359940
0.786526680 0.242983130 0.771359940
0.090350200 0.210210210 0.771359940
0.000000000 0.333333330 0.771359940
0.333333330 0.333333330 0.228640060
0.000000000 0.333333330 0.923786650
0.333333330 0.333333330 0.076213350
0.000000000 0.333333330 0.076213360
0.333333330 0.333333330 0.923786640
0.000000000 0.333333330 0.228640060
0.333333330 0.333333330 0.771359940
0.876876880 0.453193340 0.771359940
0.213473320 0.757016870 0.771359940
0.909649800 0.789789790 0.771359940
0.789789790 0.880139990 0.228640060
0.453193340 0.576316470 0.228640060
0.757016870 0.543543540 0.228640060
0.876876880 0.453193340 0.923786650
0.213473320 0.757016870 0.923786650
0.909649800 0.789789790 0.923786650
0.789789790 0.880139990 0.076213350
0.453193340 0.576316470 0.076213350
0.757016870 0.543543540 0.076213350
0.876876880 0.453193340 0.076213360
0.213473320 0.757016870 0.076213360
0.909649800 0.789789790 0.076213360
0.789789790 0.880139990 0.923786640
0.453193340 0.576316470 0.923786640
0.757016870 0.543543540 0.923786640
0.876876880 0.453193340 0.228640060
0.213473320 0.757016870 0.228640060
0.909649800 0.789789790 0.228640060
0.789789790 0.880139990 0.771359940
0.453193340 0.576316470 0.771359940
0.757016870 0.543543540 0.771359940
0.666666670 0.666666670 0.771359940
0.000000000 0.666666670 0.228640060
0.666666670 0.666666670 0.923786650
0.000000000 0.666666670 0.076213350
0.666666670 0.666666670 0.076213360
0.000000000 0.666666670 0.923786640
0.666666670 0.666666670 0.228640060
0.000000000 0.666666670 0.771359940
0.543543540 0.786526680 0.771359940
0.119860010 0.909649800 0.228640060
0.423683530 0.876876880 0.228640060
0.543543540 0.786526680 0.923786650
0.119860010 0.909649800 0.076213350
0.423683530 0.876876880 0.076213350
0.543543540 0.786526680 0.076213360
0.119860010 0.909649800 0.923786640
0.423683530 0.876876880 0.923786640
0.543543540 0.786526680 0.228640060
0.119860010 0.909649800 0.771359940
0.423683530 0.876876880 0.771359940
0.453728760 0.139965920 0.771359940
0.806632590 0.019570500 0.228640060
0.647096170 0.120395420 0.228640060
0.453728760 0.139965920 0.923786650
0.806632590 0.019570500 0.076213350
0.647096170 0.120395420 0.076213350
0.453728760 0.139965920 0.076213360
0.806632590 0.019570500 0.923786640
0.647096170 0.120395420 0.923786640
0.453728760 0.139965920 0.228640060
0.806632590 0.019570500 0.771359940
0.647096170 0.120395420 0.771359940
0.860034080 0.313762840 0.771359940
0.019570500 0.212937910 0.771359940
0.120395420 0.473299250 0.771359940
0.473299250 0.352903830 0.228640060
0.313762840 0.453728760 0.228640060
0.212937910 0.193367410 0.228640060
0.860034080 0.313762840 0.923786650
0.019570500 0.212937910 0.923786650
0.120395420 0.473299250 0.923786650
0.473299250 0.352903830 0.076213350
0.313762840 0.453728760 0.076213350
0.212937910 0.193367410 0.076213350
0.860034080 0.313762840 0.076213360
0.019570500 0.212937910 0.076213360
0.120395420 0.473299250 0.076213360
0.473299250 0.352903830 0.923786640
0.313762840 0.453728760 0.923786640
0.212937910 0.193367410 0.923786640
0.860034080 0.313762840 0.228640060
0.019570500 0.212937910 0.228640060
0.120395420 0.473299250 0.228640060
0.473299250 0.352903830 0.771359940
0.313762840 0.453728760 0.771359940
0.212937910 0.193367410 0.771359940
0.526700750 0.647096170 0.771359940
0.686237160 0.546271240 0.771359940
0.787062090 0.806632590 0.771359940
0.139965920 0.686237160 0.228640060
0.980429500 0.787062090 0.228640060
0.879604580 0.526700750 0.228640060
0.526700750 0.647096170 0.923786650
0.686237160 0.546271240 0.923786650
0.787062090 0.806632590 0.923786650
0.139965920 0.686237160 0.076213350
0.980429500 0.787062090 0.076213350
0.879604580 0.526700750 0.076213350
0.526700750 0.647096170 0.076213360
0.686237160 0.546271240 0.076213360
0.787062090 0.806632590 0.076213360
0.139965920 0.686237160 0.923786640
0.980429500 0.787062090 0.923786640
0.879604580 0.526700750 0.923786640
0.526700750 0.647096170 0.228640060
0.686237160 0.546271240 0.228640060
0.787062090 0.806632590 0.228640060
0.139965920 0.686237160 0.771359940
0.980429500 0.787062090 0.771359940
0.879604580 0.526700750 0.771359940
0.193367410 0.980429500 0.771359940
0.352903830 0.879604580 0.771359940
0.546271240 0.860034080 0.228640060
0.193367410 0.980429500 0.923786650
0.352903830 0.879604580 0.923786650
0.546271240 0.860034080 0.076213350
0.193367410 0.980429500 0.076213360
0.352903830 0.879604580 0.076213360
0.546271240 0.860034080 0.923786640
0.193367410 0.980429500 0.228640060
0.352903830 0.879604580 0.228640060
0.546271240 0.860034080 0.771359940
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
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
----------------------------------------------------------------------------------------
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)
0.037494751 0.021647604 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043295209 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.052409308 0.000000000 0.000000000 1.000000000
Length of vectors
0.043295209 0.043295209 0.052409308
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 3.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.037495 0.021648 0.000000 3.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1300
number of dos NEDOS = 301 number of ions NIONS = 268
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 470400
max r-space proj IRMAX = 3053 max aug-charges IRDMAX= 7574
dimension x,y,z NGX = 70 NGY = 70 NGZ = 96
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 192
support grid NGXF= 140 NGYF= 140 NGZF= 192
ions per type = 100 96 72
NGX,Y,Z is equivalent to a cutoff of 8.73, 8.73, 8.36 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.45, 17.45, 16.73 a.u.
SYSTEM = Energy of Formation : job 286 Interface
POSCAR = Energy of Formation : job 286 Interface
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. 21.75 21.75 31.12*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 8 stress and relaxation
IWAVPR = 11 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= -0.406E-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 = 101.07 14.00 28.09
Ionic Valenz
ZVAL = 14.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.25 0.75 1.11
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 2168.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.96 73.99
Fermi-wavevector in a.u.,A,eV,Ry = 1.479293 2.795458 29.773730 2.188307
Thomas-Fermi vector in A = 2.593469
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 216
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 : 2938.47
direct lattice vectors reciprocal lattice vectors
13.335200000 0.000000000 0.000000000 0.074989501 0.043295209 0.000000000
-6.667600000 11.548621960 0.000000000 0.000000000 0.086590418 0.000000000
0.000000000 0.000000000 19.080580080 0.000000000 0.000000000 0.052409308
length of vectors
13.335200000 13.335199996 19.080580080 0.086590418 0.086590418 0.052409308
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.03749475 0.02164760 0.00000000 0.750
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.750
position of ions in fractional coordinates (direct lattice)
0.13333333 0.06666667 0.33345868
0.06666667 0.13333333 0.66654132
0.13333333 0.06666667 0.55551377
0.06666667 0.13333333 0.44448623
0.33333333 0.06666667 0.33345868
0.26666667 0.13333333 0.66654132
0.33333333 0.06666667 0.55551377
0.26666667 0.13333333 0.44448623
0.53333333 0.06666667 0.33345868
0.46666667 0.13333333 0.66654132
0.53333333 0.06666667 0.55551377
0.46666667 0.13333333 0.44448623
0.73333333 0.06666667 0.33345868
0.66666667 0.13333333 0.66654132
0.73333333 0.06666667 0.55551377
0.66666667 0.13333333 0.44448623
0.93333333 0.06666667 0.33345868
0.86666667 0.13333333 0.66654132
0.93333333 0.06666667 0.55551377
0.86666667 0.13333333 0.44448623
0.13333333 0.26666667 0.33345868
0.06666667 0.33333333 0.66654132
0.13333333 0.26666667 0.55551377
0.06666667 0.33333333 0.44448623
0.33333333 0.26666667 0.33345868
0.26666667 0.33333333 0.66654132
0.33333333 0.26666667 0.55551377
0.26666667 0.33333333 0.44448623
0.53333333 0.26666667 0.33345868
0.46666667 0.33333333 0.66654132
0.53333333 0.26666667 0.55551377
0.46666667 0.33333333 0.44448623
0.73333333 0.26666667 0.33345868
0.66666667 0.33333333 0.66654132
0.73333333 0.26666667 0.55551377
0.66666667 0.33333333 0.44448623
0.93333333 0.26666667 0.33345868
0.86666667 0.33333333 0.66654132
0.93333333 0.26666667 0.55551377
0.86666667 0.33333333 0.44448623
0.13333333 0.46666667 0.33345868
0.06666667 0.53333333 0.66654132
0.13333333 0.46666667 0.55551377
0.06666667 0.53333333 0.44448623
0.33333333 0.46666667 0.33345868
0.26666667 0.53333333 0.66654132
0.33333333 0.46666667 0.55551377
0.26666667 0.53333333 0.44448623
0.53333333 0.46666667 0.33345868
0.46666667 0.53333333 0.66654132
0.53333333 0.46666667 0.55551377
0.46666667 0.53333333 0.44448623
0.73333333 0.46666667 0.33345868
0.66666667 0.53333333 0.66654132
0.73333333 0.46666667 0.55551377
0.66666667 0.53333333 0.44448623
0.93333333 0.46666667 0.33345868
0.86666667 0.53333333 0.66654132
0.93333333 0.46666667 0.55551377
0.86666667 0.53333333 0.44448623
0.13333333 0.66666667 0.33345868
0.06666667 0.73333333 0.66654132
0.13333333 0.66666667 0.55551377
0.06666667 0.73333333 0.44448623
0.33333333 0.66666667 0.33345868
0.26666667 0.73333333 0.66654132
0.33333333 0.66666667 0.55551377
0.26666667 0.73333333 0.44448623
0.53333333 0.66666667 0.33345868
0.46666667 0.73333333 0.66654132
0.53333333 0.66666667 0.55551377
0.46666667 0.73333333 0.44448623
0.73333333 0.66666667 0.33345868
0.66666667 0.73333333 0.66654132
0.73333333 0.66666667 0.55551377
0.66666667 0.73333333 0.44448623
0.93333333 0.66666667 0.33345868
0.86666667 0.73333333 0.66654132
0.93333333 0.66666667 0.55551377
0.86666667 0.73333333 0.44448623
0.13333333 0.86666667 0.33345868
0.06666667 0.93333333 0.66654132
0.13333333 0.86666667 0.55551377
0.06666667 0.93333333 0.44448623
0.33333333 0.86666667 0.33345868
0.26666667 0.93333333 0.66654132
0.33333333 0.86666667 0.55551377
0.26666667 0.93333333 0.44448623
0.53333333 0.86666667 0.33345868
0.46666667 0.93333333 0.66654132
0.53333333 0.86666667 0.55551377
0.46666667 0.93333333 0.44448623
0.73333333 0.86666667 0.33345868
0.66666667 0.93333333 0.66654132
0.73333333 0.86666667 0.55551377
0.66666667 0.93333333 0.44448623
0.93333333 0.86666667 0.33345868
0.86666667 0.93333333 0.66654132
0.93333333 0.86666667 0.55551377
0.86666667 0.93333333 0.44448623
0.88013999 0.09035020 0.77135994
0.57631647 0.12312312 0.77135994
0.45645646 0.21347332 0.22864006
0.88013999 0.09035020 0.92378665
0.57631647 0.12312312 0.92378665
0.45645646 0.21347332 0.07621335
0.88013999 0.09035020 0.07621336
0.57631647 0.12312312 0.07621336
0.45645646 0.21347332 0.92378664
0.88013999 0.09035020 0.22864006
0.57631647 0.12312312 0.22864006
0.45645646 0.21347332 0.77135994
0.33333333 0.00000000 0.77135994
0.66666667 0.00000000 0.22864006
0.33333333 0.00000000 0.92378665
0.66666667 0.00000000 0.07621335
0.33333333 0.00000000 0.07621336
0.66666667 0.00000000 0.92378664
0.33333333 0.00000000 0.22864006
0.66666667 0.00000000 0.77135994
0.21021021 0.11986001 0.77135994
0.54680666 0.42368353 0.77135994
0.24298313 0.45645646 0.77135994
0.12312312 0.54680666 0.22864006
0.78652668 0.24298313 0.22864006
0.09035020 0.21021021 0.22864006
0.21021021 0.11986001 0.92378665
0.54680666 0.42368353 0.92378665
0.24298313 0.45645646 0.92378665
0.12312312 0.54680666 0.07621335
0.78652668 0.24298313 0.07621335
0.09035020 0.21021021 0.07621335
0.21021021 0.11986001 0.07621336
0.54680666 0.42368353 0.07621336
0.24298313 0.45645646 0.07621336
0.12312312 0.54680666 0.92378664
0.78652668 0.24298313 0.92378664
0.09035020 0.21021021 0.92378664
0.21021021 0.11986001 0.22864006
0.54680666 0.42368353 0.22864006
0.24298313 0.45645646 0.22864006
0.12312312 0.54680666 0.77135994
0.78652668 0.24298313 0.77135994
0.09035020 0.21021021 0.77135994
0.00000000 0.33333333 0.77135994
0.33333333 0.33333333 0.22864006
0.00000000 0.33333333 0.92378665
0.33333333 0.33333333 0.07621335
0.00000000 0.33333333 0.07621336
0.33333333 0.33333333 0.92378664
0.00000000 0.33333333 0.22864006
0.33333333 0.33333333 0.77135994
0.87687688 0.45319334 0.77135994
0.21347332 0.75701687 0.77135994
0.90964980 0.78978979 0.77135994
0.78978979 0.88013999 0.22864006
0.45319334 0.57631647 0.22864006
0.75701687 0.54354354 0.22864006
0.87687688 0.45319334 0.92378665
0.21347332 0.75701687 0.92378665
0.90964980 0.78978979 0.92378665
0.78978979 0.88013999 0.07621335
0.45319334 0.57631647 0.07621335
0.75701687 0.54354354 0.07621335
0.87687688 0.45319334 0.07621336
0.21347332 0.75701687 0.07621336
0.90964980 0.78978979 0.07621336
0.78978979 0.88013999 0.92378664
0.45319334 0.57631647 0.92378664
0.75701687 0.54354354 0.92378664
0.87687688 0.45319334 0.22864006
0.21347332 0.75701687 0.22864006
0.90964980 0.78978979 0.22864006
0.78978979 0.88013999 0.77135994
0.45319334 0.57631647 0.77135994
0.75701687 0.54354354 0.77135994
0.66666667 0.66666667 0.77135994
0.00000000 0.66666667 0.22864006
0.66666667 0.66666667 0.92378665
0.00000000 0.66666667 0.07621335
0.66666667 0.66666667 0.07621336
0.00000000 0.66666667 0.92378664
0.66666667 0.66666667 0.22864006
0.00000000 0.66666667 0.77135994
0.54354354 0.78652668 0.77135994
0.11986001 0.90964980 0.22864006
0.42368353 0.87687688 0.22864006
0.54354354 0.78652668 0.92378665
0.11986001 0.90964980 0.07621335
0.42368353 0.87687688 0.07621335
0.54354354 0.78652668 0.07621336
0.11986001 0.90964980 0.92378664
0.42368353 0.87687688 0.92378664
0.54354354 0.78652668 0.22864006
0.11986001 0.90964980 0.77135994
0.42368353 0.87687688 0.77135994
0.45372876 0.13996592 0.77135994
0.80663259 0.01957050 0.22864006
0.64709617 0.12039542 0.22864006
0.45372876 0.13996592 0.92378665
0.80663259 0.01957050 0.07621335
0.64709617 0.12039542 0.07621335
0.45372876 0.13996592 0.07621336
0.80663259 0.01957050 0.92378664
0.64709617 0.12039542 0.92378664
0.45372876 0.13996592 0.22864006
0.80663259 0.01957050 0.77135994
0.64709617 0.12039542 0.77135994
0.86003408 0.31376284 0.77135994
0.01957050 0.21293791 0.77135994
0.12039542 0.47329925 0.77135994
0.47329925 0.35290383 0.22864006
0.31376284 0.45372876 0.22864006
0.21293791 0.19336741 0.22864006
0.86003408 0.31376284 0.92378665
0.01957050 0.21293791 0.92378665
0.12039542 0.47329925 0.92378665
0.47329925 0.35290383 0.07621335
0.31376284 0.45372876 0.07621335
0.21293791 0.19336741 0.07621335
0.86003408 0.31376284 0.07621336
0.01957050 0.21293791 0.07621336
0.12039542 0.47329925 0.07621336
0.47329925 0.35290383 0.92378664
0.31376284 0.45372876 0.92378664
0.21293791 0.19336741 0.92378664
0.86003408 0.31376284 0.22864006
0.01957050 0.21293791 0.22864006
0.12039542 0.47329925 0.22864006
0.47329925 0.35290383 0.77135994
0.31376284 0.45372876 0.77135994
0.21293791 0.19336741 0.77135994
0.52670075 0.64709617 0.77135994
0.68623716 0.54627124 0.77135994
0.78706209 0.80663259 0.77135994
0.13996592 0.68623716 0.22864006
0.98042950 0.78706209 0.22864006
0.87960458 0.52670075 0.22864006
0.52670075 0.64709617 0.92378665
0.68623716 0.54627124 0.92378665
0.78706209 0.80663259 0.92378665
0.13996592 0.68623716 0.07621335
0.98042950 0.78706209 0.07621335
0.87960458 0.52670075 0.07621335
0.52670075 0.64709617 0.07621336
0.68623716 0.54627124 0.07621336
0.78706209 0.80663259 0.07621336
0.13996592 0.68623716 0.92378664
0.98042950 0.78706209 0.92378664
0.87960458 0.52670075 0.92378664
0.52670075 0.64709617 0.22864006
0.68623716 0.54627124 0.22864006
0.78706209 0.80663259 0.22864006
0.13996592 0.68623716 0.77135994
0.98042950 0.78706209 0.77135994
0.87960458 0.52670075 0.77135994
0.19336741 0.98042950 0.77135994
0.35290383 0.87960458 0.77135994
0.54627124 0.86003408 0.22864006
0.19336741 0.98042950 0.92378665
0.35290383 0.87960458 0.92378665
0.54627124 0.86003408 0.07621335
0.19336741 0.98042950 0.07621336
0.35290383 0.87960458 0.07621336
0.54627124 0.86003408 0.92378664
0.19336741 0.98042950 0.22864006
0.35290383 0.87960458 0.22864006
0.54627124 0.86003408 0.77135994
position of ions in cartesian coordinates (Angst):
1.33351993 0.76990817 6.36258505
0.00000007 1.53981622 12.71799503
1.33351993 0.76990817 10.59952497
0.00000007 1.53981622 8.48105511
4.00055993 0.76990817 6.36258505
2.66704007 1.53981622 12.71799503
4.00055993 0.76990817 10.59952497
2.66704007 1.53981622 8.48105511
6.66759993 0.76990817 6.36258505
5.33408007 1.53981622 12.71799503
6.66759993 0.76990817 10.59952497
5.33408007 1.53981622 8.48105511
9.33463993 0.76990817 6.36258505
8.00112007 1.53981622 12.71799503
9.33463993 0.76990817 10.59952497
8.00112007 1.53981622 8.48105511
12.00167993 0.76990817 6.36258505
10.66816007 1.53981622 12.71799503
12.00167993 0.76990817 10.59952497
10.66816007 1.53981622 8.48105511
-0.00000007 3.07963256 6.36258505
-1.33351993 3.84954061 12.71799503
-0.00000007 3.07963256 10.59952497
-1.33351993 3.84954061 8.48105511
2.66703993 3.07963256 6.36258505
1.33352007 3.84954061 12.71799503
2.66703993 3.07963256 10.59952497
1.33352007 3.84954061 8.48105511
5.33407993 3.07963256 6.36258505
4.00056007 3.84954061 12.71799503
5.33407993 3.07963256 10.59952497
4.00056007 3.84954061 8.48105511
8.00111993 3.07963256 6.36258505
6.66760007 3.84954061 12.71799503
8.00111993 3.07963256 10.59952497
6.66760007 3.84954061 8.48105511
10.66815993 3.07963256 6.36258505
9.33464007 3.84954061 12.71799503
10.66815993 3.07963256 10.59952497
9.33464007 3.84954061 8.48105511
-1.33352007 5.38935695 6.36258505
-2.66703993 6.15926501 12.71799503
-1.33352007 5.38935695 10.59952497
-2.66703993 6.15926501 8.48105511
1.33351993 5.38935695 6.36258505
0.00000007 6.15926501 12.71799503
1.33351993 5.38935695 10.59952497
0.00000007 6.15926501 8.48105511
4.00055993 5.38935695 6.36258505
2.66704007 6.15926501 12.71799503
4.00055993 5.38935695 10.59952497
2.66704007 6.15926501 8.48105511
6.66759993 5.38935695 6.36258505
5.33408007 6.15926501 12.71799503
6.66759993 5.38935695 10.59952497
5.33408007 6.15926501 8.48105511
9.33463993 5.38935695 6.36258505
8.00112007 6.15926501 12.71799503
9.33463993 5.38935695 10.59952497
8.00112007 6.15926501 8.48105511
-2.66704007 7.69908135 6.36258505
-4.00055993 8.46898940 12.71799503
-2.66704007 7.69908135 10.59952497
-4.00055993 8.46898940 8.48105511
-0.00000007 7.69908135 6.36258505
-1.33351993 8.46898940 12.71799503
-0.00000007 7.69908135 10.59952497
-1.33351993 8.46898940 8.48105511
2.66703993 7.69908135 6.36258505
1.33352007 8.46898940 12.71799503
2.66703993 7.69908135 10.59952497
1.33352007 8.46898940 8.48105511
5.33407993 7.69908135 6.36258505
4.00056007 8.46898940 12.71799503
5.33407993 7.69908135 10.59952497
4.00056007 8.46898940 8.48105511
8.00111993 7.69908135 6.36258505
6.66760007 8.46898940 12.71799503
8.00111993 7.69908135 10.59952497
6.66760007 8.46898940 8.48105511
-4.00056007 10.00880574 6.36258505
-5.33407993 10.77871379 12.71799503
-4.00056007 10.00880574 10.59952497
-5.33407993 10.77871379 8.48105511
-1.33352007 10.00880574 6.36258505
-2.66703993 10.77871379 12.71799503
-1.33352007 10.00880574 10.59952497
-2.66703993 10.77871379 8.48105511
1.33351993 10.00880574 6.36258505
0.00000007 10.77871379 12.71799503
1.33351993 10.00880574 10.59952497
0.00000007 10.77871379 8.48105511
4.00055993 10.00880574 6.36258505
2.66704007 10.77871379 12.71799503
4.00055993 10.00880574 10.59952497
2.66704007 10.77871379 8.48105511
6.66759993 10.00880574 6.36258505
5.33408007 10.77871379 12.71799503
6.66759993 10.00880574 10.59952497
5.33408007 10.77871379 8.48105511
11.13442380 1.04342030 14.71799511
6.86435968 1.42190237 14.71799511
4.66358348 2.46532267 4.36258497
11.13442380 1.04342030 17.62638515
6.86435968 1.42190237 17.62638515
4.66358348 2.46532267 1.45419493
11.13442380 1.04342030 1.45419512
6.86435968 1.42190237 1.45419512
4.66358348 2.46532267 17.62638496
11.13442380 1.04342030 4.36258497
6.86435968 1.42190237 4.36258497
4.66358348 2.46532267 14.71799511
4.44506662 0.00000000 14.71799511
8.89013338 0.00000000 4.36258497
4.44506662 0.00000000 17.62638515
8.89013338 0.00000000 1.45419493
4.44506662 0.00000000 1.45419512
8.89013338 0.00000000 17.62638496
4.44506662 0.00000000 4.36258497
8.89013338 0.00000000 14.71799511
2.00401659 1.38421794 14.71799511
4.46682387 4.89296092 14.71799511
0.19675954 5.27144310 14.71799511
-2.00401666 6.31486340 4.36258497
8.86837627 2.80612031 4.36258497
-0.19675961 2.42763825 4.36258497
2.00401659 1.38421794 17.62638515
4.46682387 4.89296092 17.62638515
0.19675954 5.27144310 17.62638515
-2.00401666 6.31486340 1.45419493
8.86837627 2.80612031 1.45419493
-0.19675961 2.42763825 1.45419493
2.00401659 1.38421794 1.45419512
4.46682387 4.89296092 1.45419512
0.19675954 5.27144310 1.45419512
-2.00401666 6.31486340 17.62638496
8.86837627 2.80612031 17.62638496
-0.19675961 2.42763825 17.62638496
2.00401659 1.38421794 4.36258497
4.46682387 4.89296092 4.36258497
0.19675954 5.27144310 4.36258497
-2.00401666 6.31486340 14.71799511
8.86837627 2.80612031 14.71799511
-0.19675961 2.42763825 14.71799511
-2.22253331 3.84954061 14.71799511
2.22253331 3.84954061 4.36258497
-2.22253331 3.84954061 17.62638515
2.22253331 3.84954061 1.45419493
-2.22253331 3.84954061 1.45419512
2.22253331 3.84954061 17.62638496
-2.22253331 3.84954061 4.36258497
2.22253331 3.84954061 14.71799511
8.67161666 5.23375856 14.71799511
-2.20077627 8.74250165 14.71799511
6.86435961 9.12098371 14.71799511
4.66358341 10.16440402 4.36258497
2.20077613 6.65566104 4.36258497
6.47084046 6.27717886 4.36258497
8.67161666 5.23375856 17.62638515
-2.20077627 8.74250165 17.62638515
6.86435961 9.12098371 17.62638515
4.66358341 10.16440402 1.45419493
2.20077613 6.65566104 1.45419493
6.47084046 6.27717886 1.45419493
8.67161666 5.23375856 1.45419512
-2.20077627 8.74250165 1.45419512
6.86435961 9.12098371 1.45419512
4.66358341 10.16440402 17.62638496
2.20077613 6.65566104 17.62638496
6.47084046 6.27717886 17.62638496
8.67161666 5.23375856 4.36258497
-2.20077627 8.74250165 4.36258497
6.86435961 9.12098371 4.36258497
4.66358341 10.16440402 14.71799511
2.20077613 6.65566104 14.71799511
6.47084046 6.27717886 14.71799511
4.44506669 7.69908135 14.71799511
-4.44506669 7.69908135 4.36258497
4.44506669 7.69908135 17.62638515
-4.44506669 7.69908135 1.45419493
4.44506669 7.69908135 1.45419512
-4.44506669 7.69908135 17.62638496
4.44506669 7.69908135 4.36258497
-4.44506669 7.69908135 14.71799511
2.00401652 9.08329929 14.71799511
-4.46682380 10.50520166 4.36258497
-0.19675968 10.12671959 4.36258497
2.00401652 9.08329929 17.62638515
-4.46682380 10.50520166 1.45419493
-0.19675968 10.12671959 1.45419493
2.00401652 9.08329929 1.45419512
-4.46682380 10.50520166 17.62638496
-0.19675968 10.12671959 17.62638496
2.00401652 9.08329929 4.36258497
-4.46682380 10.50520166 14.71799511
-0.19675968 10.12671959 14.71799511
5.11732699 1.61641350 14.71799511
10.62611865 0.22601231 4.36258497
7.82640834 1.39040119 4.36258497
5.11732699 1.61641350 17.62638515
10.62611865 0.22601231 1.45419493
7.82640834 1.39040119 1.45419493
5.11732699 1.61641350 1.45419512
10.62611865 0.22601231 17.62638496
7.82640834 1.39040119 17.62638496
5.11732699 1.61641350 4.36258497
10.62611865 0.22601231 14.71799511
7.82640834 1.39040119 14.71799511
9.37668135 3.62352842 14.71799511
-1.15880828 2.45913942 14.71799511
-1.55027307 5.46595411 14.71799511
3.95851858 4.07555292 4.36258497
1.15880834 5.23994192 4.36258497
1.55027307 2.23312712 4.36258497
9.37668135 3.62352842 17.62638515
-1.15880828 2.45913942 17.62638515
-1.55027307 5.46595411 17.62638515
3.95851858 4.07555292 1.45419493
1.15880834 5.23994192 1.45419493
1.55027307 2.23312712 1.45419493
9.37668135 3.62352842 1.45419512
-1.15880828 2.45913942 1.45419512
-1.55027307 5.46595411 1.45419512
3.95851858 4.07555292 17.62638496
1.15880834 5.23994192 17.62638496
1.55027307 2.23312712 17.62638496
9.37668135 3.62352842 4.36258497
-1.15880828 2.45913942 4.36258497
-1.55027307 5.46595411 4.36258497
3.95851858 4.07555292 14.71799511
1.15880834 5.23994192 14.71799511
1.55027307 2.23312712 14.71799511
2.70908142 7.47306904 14.71799511
5.50879166 6.30868004 14.71799511
5.11732693 9.31549484 14.71799511
-2.70908135 7.92509354 4.36258497
7.82640828 9.08948254 4.36258497
8.21787307 6.08266785 4.36258497
2.70908142 7.47306904 17.62638515
5.50879166 6.30868004 17.62638515
5.11732693 9.31549484 17.62638515
-2.70908135 7.92509354 1.45419493
7.82640828 9.08948254 1.45419493
8.21787307 6.08266785 1.45419493
2.70908142 7.47306904 1.45419512
5.50879166 6.30868004 1.45419512
5.11732693 9.31549484 1.45419512
-2.70908135 7.92509354 17.62638496
7.82640828 9.08948254 17.62638496
8.21787307 6.08266785 17.62638496
2.70908142 7.47306904 4.36258497
5.50879166 6.30868004 4.36258497
5.11732693 9.31549484 4.36258497
-2.70908135 7.92509354 14.71799511
7.82640828 9.08948254 14.71799511
8.21787307 6.08266785 14.71799511
-3.95851865 11.32260965 14.71799511
-1.15880834 10.15822077 14.71799511
1.55027301 9.93220846 4.36258497
-3.95851865 11.32260965 17.62638515
-1.15880834 10.15822077 17.62638515
1.55027301 9.93220846 1.45419493
-3.95851865 11.32260965 1.45419512
-1.15880834 10.15822077 1.45419512
1.55027301 9.93220846 17.62638496
-3.95851865 11.32260965 4.36258497
-1.15880834 10.15822077 4.36258497
1.55027301 9.93220846 14.71799511
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 53403
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 53408
maximum and minimum number of plane-waves per node : 53408 53403
maximum number of plane-waves: 53408
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 31
IXMIN= -22 IYMIN= -21 IZMIN= -31
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 126 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 810849. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 75176. kBytes
fftplans : 33790. kBytes
grid : 79576. kBytes
one-center: 4167. kBytes
wavefun : 588140. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 63
(NGX =140 NGY =140 NGZ =192)
gives a total of 116487 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2919
Maximum index for augmentation-charges 1783 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.124
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.2529408E+05 (-0.1078271E+06)
number of electron 2168.0000000 magnetization
augmentation part 2168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249137.04287039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.25152312
PAW double counting = 182877.84575077 -180251.75544735
entropy T*S EENTRO = 0.01832938
eigenvalues EBANDS = 10905.16125080
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25294.08168202 eV
energy without entropy = 25294.06335265 energy(sigma->0) = 25294.07557223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5576
total energy-change (2. order) :-0.2424515E+05 (-0.2296217E+05)
number of electron 2168.0000000 magnetization
augmentation part 2168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249137.04287039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.25152312
PAW double counting = 182877.84575077 -180251.75544735
entropy T*S EENTRO = 0.00975162
eigenvalues EBANDS = -13339.97660437
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1048.93524910 eV
energy without entropy = 1048.92549748 energy(sigma->0) = 1048.93199856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) :-0.2014102E+04 (-0.1955762E+04)
number of electron 2168.0000000 magnetization
augmentation part 2168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249137.04287039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.25152312
PAW double counting = 182877.84575077 -180251.75544735
entropy T*S EENTRO = 0.01088763
eigenvalues EBANDS = -15354.07999130
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -965.16700182 eV
energy without entropy = -965.17788945 energy(sigma->0) = -965.17063103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.7531841E+02 (-0.7278098E+02)
number of electron 2168.0000000 magnetization
augmentation part 2168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249137.04287039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.25152312
PAW double counting = 182877.84575077 -180251.75544735
entropy T*S EENTRO = 0.05541602
eigenvalues EBANDS = -15429.44292883
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1040.48541096 eV
energy without entropy = -1040.54082698 energy(sigma->0) = -1040.50388296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.2412602E+01 (-0.2392592E+01)
number of electron 2167.9999182 magnetization
augmentation part 498.3970661 magnetization
Broyden mixing:
rms(total) = 0.41639E+02 rms(broyden)= 0.41631E+02
rms(prec ) = 0.42908E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249137.04287039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7203.25152312
PAW double counting = 182877.84575077 -180251.75544735
entropy T*S EENTRO = 0.05865060
eigenvalues EBANDS = -15431.85876572
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1042.89801326 eV
energy without entropy = -1042.95666387 energy(sigma->0) = -1042.91756347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6416
total energy-change (2. order) : 0.7346872E+03 (-0.3867518E+03)
number of electron 2167.9998799 magnetization
augmentation part 583.6682772 magnetization
Broyden mixing:
rms(total) = 0.23992E+02 rms(broyden)= 0.23982E+02
rms(prec ) = 0.36289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -246726.93889197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.72973520
PAW double counting = 356167.26497910 -354003.40338803
entropy T*S EENTRO = 0.08497814
eigenvalues EBANDS = -16749.55140685
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.21084871 eV
energy without entropy = -308.29582685 energy(sigma->0) = -308.23917475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8200
total energy-change (2. order) :-0.2508730E+04 (-0.1702610E+04)
number of electron 2167.9999434 magnetization
augmentation part 423.8287979 magnetization
Broyden mixing:
rms(total) = 0.31677E+02 rms(broyden)= 0.31672E+02
rms(prec ) = 0.68942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
1.2701 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -256484.95777224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7348.59276774
PAW double counting = 423274.34919529 -420948.34468391
entropy T*S EENTRO = 0.01597505
eigenvalues EBANDS = -9703.19977747
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2816.94114984 eV
energy without entropy = -2816.95712489 energy(sigma->0) = -2816.94647486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6736
total energy-change (2. order) : 0.2801060E+04 (-0.2296826E+04)
number of electron 2167.9998954 magnetization
augmentation part 538.2959814 magnetization
Broyden mixing:
rms(total) = 0.17707E+02 rms(broyden)= 0.17705E+02
rms(prec ) = 0.22288E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.3607 0.4255 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249011.81023749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7340.31552932
PAW double counting = 549109.68428105 -546903.32172770
entropy T*S EENTRO = -0.06506884
eigenvalues EBANDS = -14247.28754207
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.88162003 eV
energy without entropy = -15.81655118 energy(sigma->0) = -15.85993041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) : 0.5000716E+02 (-0.3201859E+03)
number of electron 2167.9998903 magnetization
augmentation part 523.5950536 magnetization
Broyden mixing:
rms(total) = 0.98932E+01 rms(broyden)= 0.98922E+01
rms(prec ) = 0.11764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.4041 0.7012 0.3490 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -249374.28374026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.62791406
PAW double counting = 616866.77511022 -614684.55396215
entropy T*S EENTRO = 0.09445678
eigenvalues EBANDS = -13831.13738406
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.12554028 eV
energy without entropy = 34.03108350 energy(sigma->0) = 34.09405469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6320
total energy-change (2. order) : 0.6083493E+02 (-0.7565471E+02)
number of electron 2167.9999071 magnetization
augmentation part 515.8954542 magnetization
Broyden mixing:
rms(total) = 0.61405E+01 rms(broyden)= 0.61398E+01
rms(prec ) = 0.75273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
1.4565 0.6184 0.6184 0.1819 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250323.73940737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7380.76747275
PAW double counting = 657190.16892780 -655035.59388539
entropy T*S EENTRO = 0.06148578
eigenvalues EBANDS = -12813.30726581
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.96047347 eV
energy without entropy = 94.89898769 energy(sigma->0) = 94.93997821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) : 0.7374005E+01 (-0.1407310E+02)
number of electron 2167.9999026 magnetization
augmentation part 518.0936837 magnetization
Broyden mixing:
rms(total) = 0.55875E+01 rms(broyden)= 0.55873E+01
rms(prec ) = 0.66838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.4766 0.6698 0.6698 0.1760 0.3243 0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250300.38828738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7375.80458033
PAW double counting = 653529.43494377 -651417.13549629
entropy T*S EENTRO = 0.00466005
eigenvalues EBANDS = -12781.98906748
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.33447870 eV
energy without entropy = 102.32981865 energy(sigma->0) = 102.33292535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.1794908E+02 (-0.3696415E+01)
number of electron 2167.9999011 magnetization
augmentation part 518.6350686 magnetization
Broyden mixing:
rms(total) = 0.42414E+01 rms(broyden)= 0.42413E+01
rms(prec ) = 0.47709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.4113 0.8953 0.8953 0.5339 0.3257 0.1795 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250258.00884667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7373.91877962
PAW double counting = 649072.21403882 -646980.71330625
entropy T*S EENTRO = 0.04287389
eigenvalues EBANDS = -12783.77312944
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.28355567 eV
energy without entropy = 120.24068178 energy(sigma->0) = 120.26926438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5856
total energy-change (2. order) : 0.6414997E+01 (-0.1859962E+01)
number of electron 2167.9999027 magnetization
augmentation part 518.5985540 magnetization
Broyden mixing:
rms(total) = 0.31765E+01 rms(broyden)= 0.31764E+01
rms(prec ) = 0.34242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.3643 1.1493 1.1493 0.5796 0.3801 0.1775 0.2611 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250467.03413708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7374.88567874
PAW double counting = 640111.29162740 -638035.12738508
entropy T*S EENTRO = 0.03581542
eigenvalues EBANDS = -12553.95619241
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.69855269 eV
energy without entropy = 126.66273726 energy(sigma->0) = 126.68661421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.1407439E+01 (-0.1345308E+01)
number of electron 2167.9999012 magnetization
augmentation part 519.2725597 magnetization
Broyden mixing:
rms(total) = 0.26210E+01 rms(broyden)= 0.26209E+01
rms(prec ) = 0.30129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.5509 1.5509 1.1675 0.6044 0.6044 0.2858 0.2858 0.1786 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250597.56495938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7375.28729069
PAW double counting = 630660.79871653 -628608.92330907
entropy T*S EENTRO = 0.05331571
eigenvalues EBANDS = -12398.14820818
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.10599202 eV
energy without entropy = 128.05267630 energy(sigma->0) = 128.08822011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.6745111E+00 (-0.9702453E+00)
number of electron 2167.9999003 magnetization
augmentation part 519.9114356 magnetization
Broyden mixing:
rms(total) = 0.21777E+01 rms(broyden)= 0.21776E+01
rms(prec ) = 0.26675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
2.0955 2.0955 0.8076 0.7660 0.7660 0.3282 0.3282 0.1783 0.2375 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250732.62301186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7375.00347155
PAW double counting = 619360.29810499 -617332.08083543
entropy T*S EENTRO = 0.09683821
eigenvalues EBANDS = -12238.51721002
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.78050313 eV
energy without entropy = 128.68366492 energy(sigma->0) = 128.74822373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.8471962E+00 (-0.1145319E+01)
number of electron 2167.9999011 magnetization
augmentation part 518.8825094 magnetization
Broyden mixing:
rms(total) = 0.14634E+01 rms(broyden)= 0.14632E+01
rms(prec ) = 0.19757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
2.2079 2.2079 0.8759 0.8759 0.7552 0.5645 0.2979 0.2800 0.1784 0.2072
0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250979.68252333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7376.03637206
PAW double counting = 606318.64085882 -604314.62220262
entropy T*S EENTRO = 0.15716420
eigenvalues EBANDS = -11967.50511550
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.62769933 eV
energy without entropy = 129.47053514 energy(sigma->0) = 129.57531127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) : 0.1234242E+01 (-0.4700807E+00)
number of electron 2167.9999012 magnetization
augmentation part 519.7012590 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.15522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
2.1897 2.1897 0.9161 0.9161 0.7668 0.5711 0.3146 0.2589 0.2589 0.1783
0.2041 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250989.08803361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7377.74104336
PAW double counting = 606798.26015208 -604800.27857113
entropy T*S EENTRO = 0.16715691
eigenvalues EBANDS = -11952.54295208
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.86194123 eV
energy without entropy = 130.69478432 energy(sigma->0) = 130.80622226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5984
total energy-change (2. order) : 0.1091360E+01 (-0.1369962E+00)
number of electron 2167.9999012 magnetization
augmentation part 520.1107623 magnetization
Broyden mixing:
rms(total) = 0.87776E+00 rms(broyden)= 0.87774E+00
rms(prec ) = 0.11469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.1440 2.1440 0.9988 0.9988 0.8123 0.5705 0.5705 0.3122 0.3122 0.2524
0.1784 0.2043 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250963.96182736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7378.82409147
PAW double counting = 609362.13833098 -607363.01967187
entropy T*S EENTRO = 0.16199463
eigenvalues EBANDS = -11978.79276235
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.95330120 eV
energy without entropy = 131.79130657 energy(sigma->0) = 131.89930299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.6490795E+00 (-0.8285688E-01)
number of electron 2167.9999016 magnetization
augmentation part 520.2598839 magnetization
Broyden mixing:
rms(total) = 0.65325E+00 rms(broyden)= 0.65324E+00
rms(prec ) = 0.83160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
2.0841 1.9303 1.2435 1.2435 0.8226 0.7557 0.7557 0.4703 0.2920 0.2920
0.1784 0.2476 0.2044 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250944.29905377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7380.78937777
PAW double counting = 614158.76299683 -612155.82215441
entropy T*S EENTRO = 0.16577153
eigenvalues EBANDS = -12003.59770295
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.60238071 eV
energy without entropy = 132.43660918 energy(sigma->0) = 132.54712354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) : 0.3587016E+00 (-0.7805474E-01)
number of electron 2167.9999017 magnetization
augmentation part 520.3182915 magnetization
Broyden mixing:
rms(total) = 0.48102E+00 rms(broyden)= 0.48100E+00
rms(prec ) = 0.62198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7987
2.6645 1.5157 1.5157 1.5365 0.8583 0.8583 0.6648 0.6532 0.3117 0.2875
0.2875 0.1784 0.2408 0.2038 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250922.27080991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7382.77123268
PAW double counting = 619440.80010133 -617434.94132847
entropy T*S EENTRO = 0.17199716
eigenvalues EBANDS = -12030.17325616
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.96108233 eV
energy without entropy = 132.78908517 energy(sigma->0) = 132.90374995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.1516545E+00 (-0.4760235E-01)
number of electron 2167.9999020 magnetization
augmentation part 520.2400795 magnetization
Broyden mixing:
rms(total) = 0.32508E+00 rms(broyden)= 0.32505E+00
rms(prec ) = 0.43654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8002
2.5893 1.5938 1.5938 1.6484 0.9015 0.9015 0.6823 0.6026 0.6026 0.3000
0.3000 0.1784 0.2658 0.2041 0.2041 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250920.09406396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7383.80624566
PAW double counting = 622213.27283091 -620207.33926446
entropy T*S EENTRO = 0.16966752
eigenvalues EBANDS = -12033.30582451
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.11273685 eV
energy without entropy = 132.94306933 energy(sigma->0) = 133.05618101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.6759485E-01 (-0.1464408E-01)
number of electron 2167.9999020 magnetization
augmentation part 520.2807882 magnetization
Broyden mixing:
rms(total) = 0.28203E+00 rms(broyden)= 0.28202E+00
rms(prec ) = 0.37844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
2.3916 1.8930 1.8930 1.7227 0.9788 0.9788 0.7311 0.7311 0.7233 0.3136
0.2891 0.2891 0.1784 0.2039 0.2039 0.2598 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250904.24213391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7383.71490456
PAW double counting = 622933.73791101 -620927.60300015
entropy T*S EENTRO = 0.17388727
eigenvalues EBANDS = -12049.20438276
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.18033170 eV
energy without entropy = 133.00644443 energy(sigma->0) = 133.12236928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 6248
total energy-change (2. order) : 0.1589266E+00 (-0.6673573E-02)
number of electron 2167.9999019 magnetization
augmentation part 520.4102948 magnetization
Broyden mixing:
rms(total) = 0.16191E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.24421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
2.6934 1.9860 1.9860 1.8210 1.0059 1.0059 0.7679 0.7679 0.7176 0.5727
0.3115 0.2917 0.2917 0.1784 0.2039 0.2039 0.2548 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250865.36728520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7383.75808896
PAW double counting = 624934.41528380 -622927.13190945
entropy T*S EENTRO = 0.16699507
eigenvalues EBANDS = -12089.10506057
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.33925831 eV
energy without entropy = 133.17226324 energy(sigma->0) = 133.28359328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.5092061E-01 (-0.6751512E-02)
number of electron 2167.9999021 magnetization
augmentation part 520.4049879 magnetization
Broyden mixing:
rms(total) = 0.12521E+00 rms(broyden)= 0.12521E+00
rms(prec ) = 0.18884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
2.8828 2.0155 2.0155 1.7193 1.0218 1.0218 0.8182 0.8182 0.7308 0.6166
0.3241 0.2977 0.2977 0.1784 0.2039 0.2039 0.2652 0.2373 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250850.79328002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.03763066
PAW double counting = 625915.30096453 -623907.43848660
entropy T*S EENTRO = 0.16678797
eigenvalues EBANDS = -12104.48658333
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.39017892 eV
energy without entropy = 133.22339095 energy(sigma->0) = 133.33458293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) : 0.3781981E-01 (-0.3455524E-02)
number of electron 2167.9999021 magnetization
augmentation part 520.4036201 magnetization
Broyden mixing:
rms(total) = 0.74614E-01 rms(broyden)= 0.74606E-01
rms(prec ) = 0.12846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8369
2.6120 2.1448 2.1448 1.7068 1.0019 1.0019 0.8728 0.8728 0.7719 0.6801
0.6801 0.1784 0.3043 0.3043 0.2838 0.2838 0.2039 0.2039 0.2511 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250838.05507167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.20345469
PAW double counting = 626623.78469248 -624615.54198870
entropy T*S EENTRO = 0.16167205
eigenvalues EBANDS = -12117.72790583
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.42799873 eV
energy without entropy = 133.26632668 energy(sigma->0) = 133.37410804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 6000
total energy-change (2. order) : 0.1359649E-01 (-0.1313201E-02)
number of electron 2167.9999022 magnetization
augmentation part 520.4271009 magnetization
Broyden mixing:
rms(total) = 0.62735E-01 rms(broyden)= 0.62726E-01
rms(prec ) = 0.11072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
2.5853 2.1920 2.1920 1.7203 1.0387 1.0387 0.8973 0.8973 0.7292 0.7019
0.7019 0.3575 0.3233 0.2949 0.2949 0.1784 0.2039 0.2039 0.2638 0.2354
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250827.59229368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.09581758
PAW double counting = 626621.90337401 -624613.69184301
entropy T*S EENTRO = 0.16034096
eigenvalues EBANDS = -12128.03694635
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.44159521 eV
energy without entropy = 133.28125425 energy(sigma->0) = 133.38814823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) : 0.9154083E-02 (-0.2542110E-03)
number of electron 2167.9999022 magnetization
augmentation part 520.4396508 magnetization
Broyden mixing:
rms(total) = 0.53705E-01 rms(broyden)= 0.53701E-01
rms(prec ) = 0.98385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
2.6764 2.2862 2.2862 1.8734 1.3397 1.3397 0.9544 0.9544 0.7895 0.7895
0.6798 0.6180 0.1784 0.2039 0.2039 0.3197 0.2975 0.2975 0.2791 0.2791
0.2342 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250821.48908605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.08306705
PAW double counting = 626697.33520871 -624689.08834491
entropy T*S EENTRO = 0.15904609
eigenvalues EBANDS = -12134.15228730
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.45074930 eV
energy without entropy = 133.29170320 energy(sigma->0) = 133.39773393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) : 0.2788956E-01 (-0.4064056E-03)
number of electron 2167.9999022 magnetization
augmentation part 520.5064782 magnetization
Broyden mixing:
rms(total) = 0.30522E-01 rms(broyden)= 0.30512E-01
rms(prec ) = 0.60136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
2.9166 2.1403 2.1403 1.9445 1.9445 1.0649 1.0649 0.9459 0.9459 0.7902
0.7902 0.6708 0.6708 0.1784 0.2039 0.2039 0.3116 0.2903 0.2903 0.2933
0.2342 0.2477 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250798.61112460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.08629459
PAW double counting = 627022.41093057 -625013.96677336
entropy T*S EENTRO = 0.15474133
eigenvalues EBANDS = -12157.19857537
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.47863885 eV
energy without entropy = 133.32389752 energy(sigma->0) = 133.42705841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) : 0.8519357E-02 (-0.1184672E-02)
number of electron 2167.9999022 magnetization
augmentation part 520.5208174 magnetization
Broyden mixing:
rms(total) = 0.20131E-01 rms(broyden)= 0.20118E-01
rms(prec ) = 0.40044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8946
2.9262 2.3814 2.3814 1.9083 1.9083 1.1148 1.1148 0.9304 0.9304 0.7847
0.7847 0.6754 0.6754 0.4412 0.1784 0.2039 0.2039 0.3115 0.2910 0.2910
0.2882 0.2342 0.2479 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250788.15245887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.15133014
PAW double counting = 627229.60278851 -625220.95282470
entropy T*S EENTRO = 0.15288837
eigenvalues EBANDS = -12167.91771093
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.48715821 eV
energy without entropy = 133.33426984 energy(sigma->0) = 133.43619542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) : 0.2269206E-02 (-0.6920708E-03)
number of electron 2167.9999023 magnetization
augmentation part 520.5188838 magnetization
Broyden mixing:
rms(total) = 0.18771E-01 rms(broyden)= 0.18751E-01
rms(prec ) = 0.33130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
3.0643 2.7263 2.7263 1.8706 1.8706 1.1284 1.1284 0.9375 0.9375 0.7920
0.7920 0.7154 0.7154 0.6164 0.1784 0.2039 0.2039 0.3115 0.2911 0.2911
0.2342 0.2861 0.2478 0.2656 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250783.01328233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.15100168
PAW double counting = 627265.89224013 -625257.23200215
entropy T*S EENTRO = 0.15178555
eigenvalues EBANDS = -12173.06346116
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.48942741 eV
energy without entropy = 133.33764187 energy(sigma->0) = 133.43883223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6048
total energy-change (2. order) : 0.3495266E-02 (-0.9422852E-04)
number of electron 2167.9999023 magnetization
augmentation part 520.5466443 magnetization
Broyden mixing:
rms(total) = 0.11591E-01 rms(broyden)= 0.11570E-01
rms(prec ) = 0.19082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
4.3286 2.3980 2.3980 2.0003 2.0003 1.2646 1.2646 0.9193 0.9193 0.8272
0.8272 0.7884 0.7884 0.7671 0.6474 0.1784 0.2039 0.2039 0.3119 0.2907
0.2907 0.2922 0.2342 0.2479 0.2692 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250773.37992973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.11122680
PAW double counting = 627296.48005976 -625287.86483214
entropy T*S EENTRO = 0.15073542
eigenvalues EBANDS = -12182.60748313
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.49292268 eV
energy without entropy = 133.34218726 energy(sigma->0) = 133.44267754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.1578692E-02 (-0.2338033E-03)
number of electron 2167.9999023 magnetization
augmentation part 520.5758735 magnetization
Broyden mixing:
rms(total) = 0.68344E-02 rms(broyden)= 0.68024E-02
rms(prec ) = 0.82738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
5.0313 2.4338 2.1081 2.1081 1.9290 1.9290 0.9288 0.9288 1.0099 0.9417
0.9417 0.8056 0.8056 0.7363 0.6604 0.3741 0.1784 0.2039 0.2039 0.3109
0.2901 0.2901 0.2954 0.2342 0.2482 0.2641 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250763.40076384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.08552902
PAW double counting = 627445.45328327 -625436.77380647
entropy T*S EENTRO = 0.14933279
eigenvalues EBANDS = -12192.62221910
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.49450137 eV
energy without entropy = 133.34516858 energy(sigma->0) = 133.44472378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.1598716E-03 (-0.2968456E-03)
number of electron 2167.9999023 magnetization
augmentation part 520.5755537 magnetization
Broyden mixing:
rms(total) = 0.62131E-02 rms(broyden)= 0.61753E-02
rms(prec ) = 0.68931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9816
5.5866 2.5655 2.1389 2.1389 1.7513 1.7513 1.4046 0.9294 0.9294 0.9163
0.9163 0.7944 0.7944 0.6990 0.6627 0.4599 0.1784 0.2039 0.2039 0.3084
0.3034 0.2901 0.2901 0.2342 0.2666 0.2666 0.2469 0.2544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250760.15702616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.07902248
PAW double counting = 627501.42908533 -625492.70731116
entropy T*S EENTRO = 0.14904075
eigenvalues EBANDS = -12195.90161544
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.49434150 eV
energy without entropy = 133.34530075 energy(sigma->0) = 133.44466125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1001364E-03 (-0.5721255E-04)
number of electron 2167.9999023 magnetization
augmentation part 520.5720783 magnetization
Broyden mixing:
rms(total) = 0.57086E-02 rms(broyden)= 0.56712E-02
rms(prec ) = 0.67838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
5.5972 2.5328 2.1326 2.1326 1.7734 1.6765 1.4708 0.9288 0.9288 0.9101
0.9101 0.8005 0.8005 0.7191 0.6487 0.3737 0.1784 0.2039 0.2039 0.2646
0.2646 0.3065 0.3065 0.2881 0.2881 0.2341 0.2576 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250758.94920037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.08128035
PAW double counting = 627521.50096646 -625512.76055030
entropy T*S EENTRO = 0.14886005
eigenvalues EBANDS = -12197.13026052
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.49424136 eV
energy without entropy = 133.34538132 energy(sigma->0) = 133.44462135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.3899913E-08 (-0.5109132E-05)
number of electron 2167.9999023 magnetization
augmentation part 520.5720783 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11087.54465593
Ewald energy TEWEN = 22452.95486975
-Hartree energ DENC = -250758.95834936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7384.07940614
PAW double counting = 627513.46835897 -625504.73549995
entropy T*S EENTRO = 0.14886853
eigenvalues EBANDS = -12197.11168866
atomic energy EATOM = 220156.10362002
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.49424136 eV
energy without entropy = 133.34537283 energy(sigma->0) = 133.44461852
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7089 0.9892
(the norm of the test charge is 1.0000)
1 -69.2652 2 -69.2652 3 -69.6604 4 -69.6604 5 -69.2380
6 -69.3273 7 -69.6612 8 -69.5638 9 -69.3251 10 -69.0102
11 -69.5947 12 -69.6885 13 -69.2281 14 -69.0075 15 -69.6696
16 -69.6926 17 -69.2652 18 -69.3273 19 -69.6604 20 -69.5638
21 -69.3273 22 -69.2281 23 -69.5638 24 -69.6696 25 -69.2281
26 -69.2380 27 -69.6696 28 -69.6612 29 -69.2612 30 -69.0074
31 -69.6212 32 -69.6926 33 -69.2612 34 -68.9517 35 -69.6212
36 -69.5014 37 -69.2380 38 -69.0103 39 -69.6612 40 -69.6885
41 -69.0075 42 -69.3251 43 -69.6926 44 -69.5947 45 -69.0102
46 -69.2612 47 -69.6885 48 -69.6212 49 -69.3251 50 -69.3251
51 -69.5947 52 -69.5947 53 -69.2612 54 -69.0102 55 -69.6212
56 -69.6885 57 -69.3251 58 -69.0075 59 -69.5947 60 -69.6926
61 -69.0103 62 -69.2380 63 -69.6885 64 -69.6612 65 -68.9517
66 -69.2612 67 -69.5014 68 -69.6212 69 -69.0074 70 -69.2612
71 -69.6926 72 -69.6212 73 -69.2380 74 -69.2281 75 -69.6612
76 -69.6696 77 -69.2281 78 -69.3273 79 -69.6696 80 -69.5638
81 -69.3273 82 -69.2652 83 -69.5638 84 -69.6604 85 -69.0075
86 -69.2281 87 -69.6926 88 -69.6696 89 -69.0102 90 -69.3251
91 -69.6885 92 -69.5947 93 -69.3273 94 -69.2380 95 -69.5638
96 -69.6612 97 -69.2652 98 -69.2652 99 -69.6604 100 -69.6604
101 -61.5589 102 -61.4741 103 -61.4749 104 -60.7225 105 -60.6247
106 -60.6900 107 -60.7151 108 -60.6971 109 -60.6255 110 -61.5017
111 -61.5445 112 -61.4711 113 -59.1894 114 -59.1894 115 -58.2862
116 -58.2862 117 -58.2852 118 -58.2852 119 -59.1769 120 -59.1769
121 -61.5589 122 -61.4741 123 -61.4749 124 -61.4741 125 -61.4749
126 -61.5589 127 -60.7225 128 -60.6247 129 -60.6900 130 -60.6247
131 -60.6900 132 -60.7225 133 -60.7151 134 -60.6971 135 -60.6255
136 -60.6971 137 -60.6255 138 -60.7151 139 -61.5017 140 -61.5445
141 -61.4711 142 -61.5445 143 -61.4711 144 -61.5017 145 -59.1894
146 -59.1894 147 -58.2862 148 -58.2862 149 -58.2852 150 -58.2852
151 -59.1769 152 -59.1769 153 -61.4741 154 -61.4749 155 -61.5589
156 -61.5589 157 -61.4741 158 -61.4749 159 -60.6247 160 -60.6900
161 -60.7225 162 -60.7225 163 -60.6247 164 -60.6900 165 -60.6971
166 -60.6255 167 -60.7151 168 -60.7151 169 -60.6971 170 -60.6255
171 -61.5445 172 -61.4711 173 -61.5017 174 -61.5017 175 -61.5445
176 -61.4711 177 -59.1894 178 -59.1894 179 -58.2862 180 -58.2862
181 -58.2852 182 -58.2852 183 -59.1769 184 -59.1769 185 -61.4749
186 -61.5589 187 -61.4741 188 -60.6900 189 -60.7225 190 -60.6247
191 -60.6255 192 -60.7151 193 -60.6971 194 -61.4711 195 -61.5017
196 -61.5445 197 -81.0657 198 -81.2754 199 -81.2882 200 -80.7838
201 -80.8778 202 -80.8579 203 -80.8547 204 -80.8801 205 -80.7836
206 -81.2502 207 -81.3070 208 -81.0621 209 -81.0657 210 -81.2754
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FORCE on cell =-STRESS in cart. coord. units (eV):
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0.108E+03 -.172E+03 0.995E+03 -.109E+03 0.168E+03 -.992E+03 -.748E+02 0.143E+03 -.871E+01 0.623E-02 0.767E-02 -.531E-01
-.890E+02 -.190E+03 -.325E+03 0.842E+02 0.185E+03 0.325E+03 0.873E+02 0.139E+03 -.103E-01 0.316E-02 -.558E-03 0.234E-01
0.209E+03 0.177E+02 -.325E+03 -.202E+03 -.196E+02 0.325E+03 -.164E+03 0.606E+01 0.396E-01 -.196E-02 0.192E-02 0.231E-01
0.120E+03 -.172E+03 0.326E+03 -.118E+03 0.165E+03 -.325E+03 -.768E+02 0.145E+03 0.622E-01 0.340E-02 0.496E-02 -.276E-01
-.890E+02 -.190E+03 0.325E+03 0.842E+02 0.185E+03 -.325E+03 0.873E+02 0.139E+03 -.483E-02 0.278E-02 0.947E-03 -.238E-01
0.209E+03 0.175E+02 0.326E+03 -.202E+03 -.196E+02 -.325E+03 -.164E+03 0.606E+01 0.664E-01 -.255E-02 0.531E-02 -.277E-01
0.120E+03 -.172E+03 -.325E+03 -.118E+03 0.165E+03 0.325E+03 -.768E+02 0.145E+03 0.232E-01 0.215E-02 0.211E-02 0.228E-01
-.932E+02 -.191E+03 0.964E+03 0.894E+02 0.188E+03 -.963E+03 0.869E+02 0.138E+03 -.632E+00 -.647E-02 0.416E-02 -.383E-01
0.203E+03 0.805E+01 0.995E+03 -.200E+03 -.103E+02 -.992E+03 -.162E+03 0.695E+01 -.865E+01 -.403E-02 0.813E-02 -.519E-01
0.118E+03 -.175E+03 -.964E+03 -.117E+03 0.170E+03 0.963E+03 -.769E+02 0.144E+03 0.591E+00 0.128E-02 -.530E-02 0.397E-01
-----------------------------------------------------------------------------------------------
0.618E-09 0.823E-09 0.318E-08 -.426E-12 0.389E-11 0.139E-10 -.199E-12 0.142E-12 0.333E-14 -.384E-13 0.312E-11 -.456E-11
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.33352 0.76991 6.36259 -0.098589 -0.009008 2.414086
0.00000 1.53982 12.71800 -0.041494 -0.089885 -2.414086
1.33352 0.76991 10.59952 -0.176110 -0.186691 0.756622
0.00000 1.53982 8.48106 0.073624 -0.245861 -0.756622
4.00056 0.76991 6.36259 0.140958 -1.202396 2.577735
2.66704 1.53982 12.71800 -0.200436 -0.608754 -3.035843
4.00056 0.76991 10.59952 0.161865 0.173174 0.430442
2.66704 1.53982 8.48106 0.110140 -0.022538 -0.348003
6.66760 0.76991 6.36259 -0.248555 0.277689 3.048069
5.33408 1.53982 12.71800 0.714031 0.327142 -8.716086
6.66760 0.76991 10.59952 -0.084577 -0.100172 0.659260
5.33408 1.53982 8.48106 -0.130731 0.226129 -0.328726
9.33464 0.76991 6.36259 -0.918304 -0.784491 2.481121
8.00112 1.53982 12.71800 -0.066907 0.636240 -8.654505
9.33464 0.76991 10.59952 -0.124522 0.146802 0.402428
8.00112 1.53982 8.48106 0.100233 0.184030 -0.237980
12.00168 0.76991 6.36259 0.057096 -0.080877 2.414086
10.66816 1.53982 12.71800 0.627415 0.130794 -3.035843
12.00168 0.76991 10.59952 0.249734 -0.059170 0.756622
10.66816 1.53982 8.48106 -0.035552 0.106653 -0.348003
-0.00000 3.07963 6.36259 0.426979 -0.477960 3.035843
-1.33352 3.84954 12.71800 -1.138541 0.403029 -2.481121
-0.00000 3.07963 10.59952 0.074588 0.084115 0.348003
-1.33352 3.84954 8.48106 0.064873 0.181240 -0.402428
2.66704 3.07963 6.36259 -0.220237 1.187520 2.481121
1.33352 3.84954 12.71800 1.111785 -0.479125 -2.577735
2.66704 3.07963 10.59952 0.189395 0.034438 0.402428
1.33352 3.84954 8.48106 -0.069041 0.226766 -0.430442
5.33408 3.07963 6.36259 0.248007 0.024669 2.486896
4.00056 3.84954 12.71800 0.584453 -0.260177 -8.654505
5.33408 3.07963 10.59952 0.118704 0.145724 0.341789
4.00056 3.84954 8.48106 0.109258 -0.178819 -0.237980
8.00112 3.07963 6.36259 -0.145368 0.202446 2.486896
6.66760 3.84954 12.71800 0.000000 0.000000 -2.231278
8.00112 3.07963 10.59952 -0.185552 0.029938 0.341789
6.66760 3.84954 8.48106 0.000000 0.000000 -1.145840
10.66816 3.07963 6.36259 0.970827 0.723271 2.577735
9.33464 3.84954 12.71800 -0.640328 0.454798 -8.716086
10.66816 3.07963 10.59952 -0.230906 0.053592 0.430442
9.33464 3.84954 8.48106 -0.130468 -0.226281 -0.328726
-1.33352 5.38936 6.36259 0.517546 0.376063 8.654505
-2.66704 6.15927 12.71800 0.116208 0.354099 -3.048069
-1.33352 5.38936 10.59952 0.209491 0.005211 0.237980
-2.66704 6.15927 8.48106 -0.129040 0.023160 -0.659260
1.33352 5.38936 6.36259 0.073702 0.781940 8.716086
0.00000 6.15927 12.71800 0.102640 0.227115 -2.486896
1.33352 5.38936 10.59952 -0.261199 -0.000152 0.328726
0.00000 6.15927 8.48106 -0.066849 0.175662 -0.341789
4.00056 5.38936 6.36259 0.364763 0.076411 3.048069
2.66704 6.15927 12.71800 -0.364763 -0.076411 -3.048069
4.00056 5.38936 10.59952 -0.044463 0.123332 0.659260
2.66704 6.15927 8.48106 0.044463 -0.123332 -0.659260
6.66760 5.38936 6.36259 -0.102640 -0.227115 2.486896
5.33408 6.15927 12.71800 -0.073702 -0.781940 -8.716086
6.66760 5.38936 10.59952 0.066849 -0.175662 0.341789
5.33408 6.15927 8.48106 0.261199 0.000152 -0.328726
9.33464 5.38936 6.36259 -0.116208 -0.354099 3.048069
8.00112 6.15927 12.71800 -0.517546 -0.376063 -8.654505
9.33464 5.38936 10.59952 0.129040 -0.023160 0.659260
8.00112 6.15927 8.48106 -0.209491 -0.005211 -0.237980
-2.66704 7.69908 6.36259 0.640328 -0.454798 8.716086
-4.00056 8.46899 12.71800 -0.970827 -0.723271 -2.577735
-2.66704 7.69908 10.59952 0.130468 0.226281 0.328726
-4.00056 8.46899 8.48106 0.230906 -0.053592 -0.430442
-0.00000 7.69908 6.36259 0.000000 0.000000 2.231278
-1.33352 8.46899 12.71800 0.145368 -0.202446 -2.486896
-0.00000 7.69908 10.59952 0.000000 0.000000 1.145840
-1.33352 8.46899 8.48106 0.185552 -0.029938 -0.341789
2.66704 7.69908 6.36259 -0.584453 0.260177 8.654505
1.33352 8.46899 12.71800 -0.248007 -0.024669 -2.486896
2.66704 7.69908 10.59952 -0.109258 0.178819 0.237980
1.33352 8.46899 8.48106 -0.118704 -0.145724 -0.341789
5.33408 7.69908 6.36259 -1.111785 0.479125 2.577735
4.00056 8.46899 12.71800 0.220237 -1.187520 -2.481121
5.33408 7.69908 10.59952 0.069041 -0.226766 0.430442
4.00056 8.46899 8.48106 -0.189395 -0.034438 -0.402428
8.00112 7.69908 6.36259 1.138541 -0.403029 2.481121
6.66760 8.46899 12.71800 -0.426979 0.477960 -3.035843
8.00112 7.69908 10.59952 -0.064873 -0.181240 0.402428
6.66760 8.46899 8.48106 -0.074588 -0.084115 -0.348003
-4.00056 10.00881 6.36259 -0.627415 -0.130794 3.035843
-5.33408 10.77871 12.71800 -0.057096 0.080877 -2.414086
-4.00056 10.00881 10.59952 0.035552 -0.106653 0.348003
-5.33408 10.77871 8.48106 -0.249734 0.059170 -0.756622
-1.33352 10.00881 6.36259 0.066907 -0.636240 8.654505
-2.66704 10.77871 12.71800 0.918304 0.784491 -2.481121
-1.33352 10.00881 10.59952 -0.100233 -0.184030 0.237980
-2.66704 10.77871 8.48106 0.124522 -0.146802 -0.402428
1.33352 10.00881 6.36259 -0.714031 -0.327142 8.716086
0.00000 10.77871 12.71800 0.248555 -0.277689 -3.048069
1.33352 10.00881 10.59952 0.130731 -0.226129 0.328726
0.00000 10.77871 8.48106 0.084577 0.100172 -0.659260
4.00056 10.00881 6.36259 0.200436 0.608754 3.035843
2.66704 10.77871 12.71800 -0.140958 1.202396 -2.577735
4.00056 10.00881 10.59952 -0.110140 0.022538 0.348003
2.66704 10.77871 8.48106 -0.161865 -0.173174 -0.430442
6.66760 10.00881 6.36259 0.041494 0.089885 2.414086
5.33408 10.77871 12.71800 0.098589 0.009008 -2.414086
6.66760 10.00881 10.59952 -0.073624 0.245861 0.756622
5.33408 10.77871 8.48106 0.176110 0.186691 -0.756622
11.13442 1.04342 14.71800 83.043636 136.596520 2.632110
6.86436 1.42190 14.71800 -159.604565 4.674281 1.931259
4.66358 2.46532 4.36258 -75.221537 141.214997 -2.645243
11.13442 1.04342 17.62639 83.071797 135.158376 -0.044525
6.86436 1.42190 17.62639 -158.643908 4.271163 0.100959
4.66358 2.46532 1.45419 -75.557869 139.513397 0.049367
11.13442 1.04342 1.45420 83.057030 135.172352 0.009392
6.86436 1.42190 1.45420 -158.585777 4.338895 0.079483
4.66358 2.46532 17.62638 -75.625623 139.533303 0.097178
11.13442 1.04342 4.36258 84.790985 135.648512 -2.671767
6.86436 1.42190 4.36258 -159.898172 3.637599 -2.643455
4.66358 2.46532 14.71800 -75.860355 140.423771 1.911155
4.44507 0.00000 14.71800 -0.575193 -1.100570 1.945847
8.89013 0.00000 4.36258 0.575193 1.100570 -1.945847
4.44507 0.00000 17.62639 -0.027710 0.017706 -0.131815
8.89013 0.00000 1.45419 0.027710 -0.017706 0.131815
4.44507 0.00000 1.45420 -0.008332 -0.003182 0.127306
8.89013 0.00000 17.62638 0.008332 0.003182 -0.127306
4.44507 0.00000 4.36258 -0.557085 1.114209 -1.979864
8.89013 0.00000 14.71800 0.557085 -1.114209 1.979864
2.00402 1.38422 14.71800 76.774239 -140.216159 2.632110
4.46682 4.89296 14.71800 83.850328 135.884468 1.931259
0.19676 5.27144 14.71800 -159.906543 5.463737 2.645243
-2.00402 6.31486 4.36258 -75.754237 140.558748 -1.931259
8.86838 2.80612 4.36258 -84.685006 -135.751260 -2.645243
-0.19676 2.42764 4.36258 159.817875 -3.619638 -2.632110
2.00402 1.38422 17.62639 75.514689 -139.521475 -0.044525
4.46682 4.89296 17.62639 83.020890 135.254073 0.100959
0.19676 5.27144 17.62639 -158.601080 4.321664 -0.049367
-2.00402 6.31486 1.45419 -75.623019 139.525236 -0.100959
8.86838 2.80612 1.45419 -83.043211 -135.191732 0.049367
-0.19676 2.42764 1.45419 158.586486 -4.363099 0.044525
2.00402 1.38422 1.45420 75.534176 -139.515674 0.009392
4.46682 4.89296 1.45420 83.050482 135.169864 0.079483
0.19676 5.27144 1.45420 -158.652197 4.272941 -0.097178
-2.00402 6.31486 17.62638 -75.535295 139.508760 -0.079483
8.86838 2.80612 17.62638 -83.026574 -135.260362 0.097178
-0.19676 2.42764 17.62638 158.591206 -4.343322 -0.009392
2.00402 1.38422 4.36258 75.079565 -141.255403 -2.671767
4.46682 4.89296 4.36258 83.099339 136.657080 -2.643455
0.19676 5.27144 4.36258 -159.540730 4.514891 -1.911155
-2.00402 6.31486 14.71800 -76.798833 140.294679 2.643455
8.86838 2.80612 14.71800 -83.680375 -135.908880 1.911155
-0.19676 2.42764 14.71800 159.870550 -5.606891 2.671767
-2.22253 3.84954 14.71800 1.240718 0.052153 1.945847
2.22253 3.84954 4.36258 0.665525 -1.048417 -1.945847
-2.22253 3.84954 17.62639 -0.001479 -0.032850 -0.131815
2.22253 3.84954 1.45419 -0.029189 -0.015145 0.131815
-2.22253 3.84954 1.45420 0.006921 -0.005625 0.127306
2.22253 3.84954 17.62638 -0.001410 -0.008806 -0.127306
-2.22253 3.84954 4.36258 -0.686391 -1.039554 -1.979864
2.22253 3.84954 14.71800 -1.243475 0.074655 1.979864
8.67162 5.23376 14.71800 75.754237 -140.558748 1.931259
-2.20078 8.74250 14.71800 84.685006 135.751260 2.645243
6.86436 9.12098 14.71800 -159.817875 3.619638 2.632110
4.66358 10.16440 4.36258 -76.774239 140.216159 -2.632110
2.20078 6.65566 4.36258 -83.850328 -135.884468 -1.931259
6.47084 6.27718 4.36258 159.906543 -5.463737 -2.645243
8.67162 5.23376 17.62639 75.623019 -139.525236 0.100959
-2.20078 8.74250 17.62639 83.043211 135.191732 -0.049367
6.86436 9.12098 17.62639 -158.586486 4.363099 -0.044525
4.66358 10.16440 1.45419 -75.514689 139.521475 0.044525
2.20078 6.65566 1.45419 -83.020890 -135.254073 -0.100959
6.47084 6.27718 1.45419 158.601080 -4.321664 0.049367
8.67162 5.23376 1.45420 75.535295 -139.508760 0.079483
-2.20078 8.74250 1.45420 83.026574 135.260362 -0.097178
6.86436 9.12098 1.45420 -158.591206 4.343322 0.009392
4.66358 10.16440 17.62638 -75.534176 139.515674 -0.009392
2.20078 6.65566 17.62638 -83.050482 -135.169864 -0.079483
6.47084 6.27718 17.62638 158.652197 -4.272941 0.097178
8.67162 5.23376 4.36258 76.798833 -140.294679 -2.643455
-2.20078 8.74250 4.36258 83.680375 135.908880 -1.911155
6.86436 9.12098 4.36258 -159.870550 5.606891 -2.671767
4.66358 10.16440 14.71800 -75.079565 141.255403 2.671767
2.20078 6.65566 14.71800 -83.099339 -136.657080 2.643455
6.47084 6.27718 14.71800 159.540730 -4.514891 1.911155
4.44507 7.69908 14.71800 -0.665525 1.048417 1.945847
-4.44507 7.69908 4.36258 -1.240718 -0.052153 -1.945847
4.44507 7.69908 17.62639 0.029189 0.015145 -0.131815
-4.44507 7.69908 1.45419 0.001479 0.032850 0.131815
4.44507 7.69908 1.45420 0.001410 0.008806 0.127306
-4.44507 7.69908 17.62638 -0.006921 0.005625 -0.127306
4.44507 7.69908 4.36258 1.243475 -0.074655 -1.979864
-4.44507 7.69908 14.71800 0.686391 1.039554 1.979864
2.00402 9.08330 14.71800 75.221537 -141.214997 2.645243
-4.46682 10.50520 4.36258 -83.043636 -136.596520 -2.632110
-0.19676 10.12672 4.36258 159.604565 -4.674281 -1.931259
2.00402 9.08330 17.62639 75.557869 -139.513397 -0.049367
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2.00402 9.08330 1.45420 75.625623 -139.533303 -0.097178
-4.46682 10.50520 17.62638 -83.057030 -135.172352 -0.009392
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2.00402 9.08330 4.36258 75.860355 -140.423771 -1.911155
-4.46682 10.50520 14.71800 -84.790985 -135.648512 2.671767
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5.11733 1.61641 14.71800 75.211600 -139.653739 5.713993
10.62612 0.22601 4.36258 -82.916164 -135.520350 0.309802
7.82641 1.39040 4.36258 159.218559 -3.993477 0.361483
5.11733 1.61641 17.62639 75.352766 -138.655108 -0.258545
10.62612 0.22601 1.45419 -82.545041 -134.513611 0.118951
7.82641 1.39040 1.45419 157.794073 -4.177084 0.052442
5.11733 1.61641 1.45420 75.249697 -138.726688 0.061217
10.62612 0.22601 17.62638 -82.564590 -134.541553 -0.103160
7.82641 1.39040 17.62638 157.752592 -4.052218 -0.275119
5.11733 1.61641 4.36258 75.910827 -139.569060 0.406435
10.62612 0.22601 14.71800 -83.086411 -135.796561 -0.251460
7.82641 1.39040 14.71800 158.672552 -4.694003 5.722968
9.37668 3.62353 14.71800 83.337886 134.962025 5.713993
-1.15881 2.45914 14.71800 -158.822148 4.047330 -0.309802
-1.55027 5.46595 14.71800 76.150827 -139.884056 -0.361483
3.95852 4.07555 4.36258 -83.067732 -135.890578 0.361483
1.15881 5.23994 4.36258 158.549486 -4.691714 -5.713993
1.55027 2.23313 4.36258 -75.905984 139.567680 0.309802
9.37668 3.62353 17.62639 82.402463 134.584963 -0.258545
-1.15881 2.45914 17.62639 -157.764725 4.229297 -0.118951
-1.55027 5.46595 17.62639 75.279576 -138.742218 -0.052442
3.95852 4.07555 1.45419 -82.514497 -134.565134 0.052442
1.15881 5.23994 1.45419 157.755229 -4.070144 0.258545
1.55027 2.23313 1.45419 -75.219684 138.742908 0.118951
9.37668 3.62353 1.45420 82.515988 134.531493 0.061217
-1.15881 2.45914 1.45420 -157.798698 4.232256 0.103160
-1.55027 5.46595 1.45420 75.366972 -138.643862 0.275119
3.95852 4.07555 17.62638 -82.385620 -134.591643 -0.275119
1.15881 5.23994 17.62638 157.765685 -4.195195 -0.061217
1.55027 2.23313 17.62638 -75.234108 138.773809 -0.103160
9.37668 3.62353 4.36258 82.914938 135.525234 0.406435
-1.15881 2.45914 4.36258 -159.146477 4.056662 0.251460
-1.55027 5.46595 4.36258 75.271150 -139.761462 -5.722968
3.95852 4.07555 14.71800 -83.401402 -135.067459 5.722968
1.15881 5.23994 14.71800 158.825765 -4.043826 -0.406435
1.55027 2.23313 14.71800 -76.060066 139.853223 -0.251460
2.70908 7.47307 14.71800 83.067732 135.890578 -0.361483
5.50879 6.30868 14.71800 -158.549486 4.691714 5.713993
5.11733 9.31549 14.71800 75.905984 -139.567680 -0.309802
-2.70908 7.92509 4.36258 -83.337886 -134.962025 -5.713993
7.82641 9.08948 4.36258 158.822148 -4.047330 0.309802
8.21787 6.08267 4.36258 -76.150827 139.884056 0.361483
2.70908 7.47307 17.62639 82.514497 134.565134 -0.052442
5.50879 6.30868 17.62639 -157.755229 4.070144 -0.258545
5.11733 9.31549 17.62639 75.219684 -138.742908 -0.118951
-2.70908 7.92509 1.45419 -82.402463 -134.584963 0.258545
7.82641 9.08948 1.45419 157.764725 -4.229297 0.118951
8.21787 6.08267 1.45419 -75.279576 138.742218 0.052442
2.70908 7.47307 1.45420 82.385620 134.591643 0.275119
5.50879 6.30868 1.45420 -157.765685 4.195195 0.061217
5.11733 9.31549 1.45420 75.234108 -138.773809 0.103160
-2.70908 7.92509 17.62638 -82.515988 -134.531493 -0.061217
7.82641 9.08948 17.62638 157.798698 -4.232256 -0.103160
8.21787 6.08267 17.62638 -75.366972 138.643862 -0.275119
2.70908 7.47307 4.36258 83.401402 135.067459 -5.722968
5.50879 6.30868 4.36258 -158.825765 4.043826 0.406435
5.11733 9.31549 4.36258 76.060066 -139.853223 0.251460
-2.70908 7.92509 14.71800 -82.914938 -135.525234 -0.406435
7.82641 9.08948 14.71800 159.146477 -4.056662 -0.251460
8.21787 6.08267 14.71800 -75.271150 139.761462 5.722968
-3.95852 11.32261 14.71800 82.916164 135.520350 -0.309802
-1.15881 10.15822 14.71800 -159.218559 3.993477 -0.361483
1.55027 9.93221 4.36258 -75.211600 139.653739 -5.713993
-3.95852 11.32261 17.62639 82.545041 134.513611 -0.118951
-1.15881 10.15822 17.62639 -157.794073 4.177084 -0.052442
1.55027 9.93221 1.45419 -75.352766 138.655108 0.258545
-3.95852 11.32261 1.45420 82.564590 134.541553 0.103160
-1.15881 10.15822 1.45420 -157.752592 4.052218 0.275119
1.55027 9.93221 17.62638 -75.249697 138.726688 -0.061217
-3.95852 11.32261 4.36258 83.086411 135.796561 0.251460
-1.15881 10.15822 4.36258 -158.672552 4.694003 -5.722968
1.55027 9.93221 14.71800 -75.910827 139.569060 -0.406435
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 133.4942413607 eV
energy without entropy= 133.3453728333 energy(sigma->0) = 133.44461852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 8604
total energy-change (2. order) :-0.3155182E+05 (-0.9407760E+05)
number of electron 2168.0019763 magnetization
augmentation part 539.9589561 magnetization
free energy = -0.314183258073E+05 energy without entropy= -0.314183540144E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.2678889E+05 (-0.9444193E+04)
number of electron 2168.0021679 magnetization
augmentation part 529.3393839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
0.8909
free energy = -0.462943575812E+04 energy without entropy= -0.462941719426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 8264
total energy-change (2. order) : 0.2147509E+04 (-0.4594440E+04)
number of electron 2168.0035287 magnetization
augmentation part 393.5292975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6794
0.6794 0.6794
free energy = -0.248192641845E+04 energy without entropy= -0.248195075133E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) : 0.3665369E+04 (-0.1195681E+04)
number of electron 2168.0026833 magnetization
augmentation part 525.8132212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
0.7154 0.7154 0.5626
free energy = 0.118344286725E+04 energy without entropy= 0.118358598117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 7584
total energy-change (2. order) : 0.3608836E+03 (-0.3257708E+03)
number of electron 2168.0027455 magnetization
augmentation part 481.4227834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
0.9623 0.9623 0.5331 0.5331
free energy = 0.154432649179E+04 energy without entropy= 0.154408557710E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 7428
total energy-change (2. order) : 0.5617641E+03 (-0.3578884E+03)
number of electron 2168.0018326 magnetization
augmentation part 497.6050370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
0.9640 0.9640 0.5341 0.5341 0.0031
free energy = 0.210609061532E+04 energy without entropy= 0.210692560100E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 7784
total energy-change (2. order) :-0.1478508E+03 (-0.1482782E+03)
number of electron 2168.0019730 magnetization
augmentation part 490.5674732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
1.0062 1.0062 0.5414 0.5414 0.1523 0.0311
free energy = 0.195823983882E+04 energy without entropy= 0.195877234196E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) :-0.1327007E+03 (-0.2700801E+02)
number of electron 2168.0021384 magnetization
augmentation part 460.0487360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.0639 1.0639 0.5551 0.5551 0.2953 0.2953 0.0381
free energy = 0.182553916918E+04 energy without entropy= 0.182589233195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.1041399E+03 (-0.3785449E+02)
number of electron 2168.0017479 magnetization
augmentation part 494.6947961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.1414 1.1414 0.5671 0.5671 0.4215 0.4215 0.2057 0.0385
free energy = 0.192967904006E+04 energy without entropy= 0.192974061019E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) :-0.1532055E+03 (-0.5154968E+02)
number of electron 2168.0019358 magnetization
augmentation part 458.1089805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
1.2966 1.2966 0.6055 0.6055 0.5523 0.5523 0.2770 0.2770 0.0386
free energy = 0.177647351067E+04 energy without entropy= 0.177666921485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) : 0.3956269E+03 (-0.6729897E+02)
number of electron 2168.0018482 magnetization
augmentation part 496.7274371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
1.4809 1.4809 0.7185 0.7185 0.5675 0.5675 0.3259 0.3259 0.2121 0.0386
free energy = 0.217210044019E+04 energy without entropy= 0.217232547807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) :-0.8745618E+02 (-0.1324654E+03)
number of electron 2168.0015897 magnetization
augmentation part 457.5197282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
1.5943 1.5943 0.8177 0.8177 0.5432 0.5432 0.3586 0.3586 0.2418 0.2418
0.0386
free energy = 0.208464425703E+04 energy without entropy= 0.208475321757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.4123745E+03 (-0.3279576E+02)
number of electron 2168.0015458 magnetization
augmentation part 447.4474272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.7463 1.7463 0.8951 0.8951 0.5855 0.5855 0.4564 0.4564 0.3142 0.3142
0.2428 0.0386
free energy = 0.249701875182E+04 energy without entropy= 0.249714877248E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) : 0.1698889E+03 (-0.2691431E+02)
number of electron 2168.0016701 magnetization
augmentation part 452.2892098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.7947 1.7947 0.8631 0.8631 0.5708 0.5708 0.5272 0.5272 0.3505 0.3505
0.2471 0.2471 0.0386
free energy = 0.266690767578E+04 energy without entropy= 0.266718662405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 7216
total energy-change (2. order) : 0.1641564E+03 (-0.2889208E+02)
number of electron 2168.0014884 magnetization
augmentation part 438.6665263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6442
1.7767 1.7767 0.8593 0.8593 0.5882 0.5882 0.5299 0.5299 0.3756 0.3756
0.0386 0.2530 0.2530 0.2146
free energy = 0.283106408827E+04 energy without entropy= 0.283144486547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 6944
total energy-change (2. order) :-0.1305887E+03 (-0.1168749E+02)
number of electron 2168.0016075 magnetization
augmentation part 437.4667591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
1.7693 1.7693 0.8189 0.8189 0.8606 0.8606 0.4830 0.4830 0.4421 0.4421
0.0386 0.2656 0.2656 0.2196 0.2196
free energy = 0.270047543083E+04 energy without entropy= 0.270083592370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) :-0.9707924E+03 (-0.3851336E+02)
number of electron 2168.0016012 magnetization
augmentation part 431.6049237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
1.7974 1.7974 0.8657 0.8657 0.8530 0.8530 0.4957 0.4957 0.4329 0.4329
0.0386 0.2594 0.2594 0.2607 0.2607 0.1286
free energy = 0.172968299630E+04 energy without entropy= 0.172969666773E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.9408548E+03 (-0.6075225E+02)
number of electron 2168.0016666 magnetization
augmentation part 439.4815835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.7647 1.7647 0.9172 0.9172 0.7739 0.7739 0.5834 0.5834 0.3911 0.3911
0.2684 0.2684 0.2558 0.2558 0.0386 0.1099 0.0789
free energy = 0.267053775180E+04 energy without entropy= 0.267069547148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) : 0.1245877E+03 (-0.2869454E+01)
number of electron 2168.0015811 magnetization
augmentation part 440.8985796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
1.7670 1.7670 0.9037 0.9037 0.7846 0.7846 0.5765 0.5765 0.3936 0.3936
0.2560 0.2560 0.2625 0.2625 0.0386 0.1065 0.1065 0.0567
free energy = 0.279512544540E+04 energy without entropy= 0.279517424680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 6632
total energy-change (2. order) : 0.8541804E+01 (-0.3998157E+00)
number of electron 2168.0016391 magnetization
augmentation part 435.8916541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5577
1.7575 1.7575 0.9757 0.9757 0.7680 0.7680 0.5583 0.5583 0.4050 0.4050
0.0386 0.2553 0.2553 0.2475 0.2475 0.2059 0.2059 0.1259 0.0854
free energy = 0.280366724963E+04 energy without entropy= 0.280379944486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 6544
total energy-change (2. order) : 0.7179720E+02 (-0.6575448E+00)
number of electron 2168.0016316 magnetization
augmentation part 442.0981162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
1.7438 1.7438 1.0542 1.0542 0.7988 0.7988 0.5218 0.5218 0.5060 0.5060
0.4167 0.4167 0.0386 0.2580 0.2580 0.2409 0.2409 0.1337 0.1337 0.0727
free energy = 0.287546445238E+04 energy without entropy= 0.287533897689E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.2029090E+03 (-0.1624163E+01)
number of electron 2168.0015780 magnetization
augmentation part 438.6300416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
1.7351 1.7351 1.1153 1.1153 0.7876 0.7876 0.5558 0.5558 0.5146 0.5146
0.4131 0.4131 0.2592 0.2592 0.2419 0.2419 0.0386 0.1332 0.1332 0.0709
0.0709
free energy = 0.307837350043E+04 energy without entropy= 0.307833122946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) : 0.7207890E+02 (-0.5371047E+00)
number of electron 2168.0016270 magnetization
augmentation part 441.6608995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
1.7480 1.7480 1.1354 1.1354 0.7897 0.7897 0.5925 0.5925 0.5096 0.5096
0.4142 0.4142 0.0386 0.2491 0.2491 0.2569 0.2569 0.1311 0.1311 0.1283
0.1283 0.0730
free energy = 0.315045240465E+04 energy without entropy= 0.315044596923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) : 0.5965222E+02 (-0.1864546E+00)
number of electron 2168.0016111 magnetization
augmentation part 443.6078666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.7579 1.7579 1.0642 1.0642 0.7957 0.7957 0.6158 0.6158 0.4998 0.4998
0.4226 0.4226 0.0386 0.2576 0.2576 0.2423 0.2423 0.2013 0.2013 0.1331
0.1331 0.0921 0.0741
free energy = 0.321010462050E+04 energy without entropy= 0.321004197184E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.4314539E+00 (-0.4729291E-01)
number of electron 2168.0016176 magnetization
augmentation part 443.3202571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
1.7554 1.7554 1.2984 1.2984 0.8109 0.8109 0.6112 0.6112 0.4598 0.5040
0.5040 0.4052 0.4052 0.0386 0.2758 0.2758 0.2559 0.2559 0.1871 0.1871
0.1327 0.1327 0.1005 0.0736
free energy = 0.321053607436E+04 energy without entropy= 0.321049517424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.6411762E+02 (-0.4534575E+00)
number of electron 2168.0015629 magnetization
augmentation part 443.0739184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5768
1.7761 1.7761 1.4931 1.4931 0.7039 0.8401 0.8401 0.6506 0.6506 0.5698
0.5698 0.3923 0.3923 0.3175 0.3175 0.0386 0.2556 0.2556 0.2385 0.2018
0.2018 0.1351 0.1351 0.1002 0.0735
free energy = 0.314641845343E+04 energy without entropy= 0.314620395263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 8248
total energy-change (2. order) :-0.4075622E+04 (-0.6110167E+03)
number of electron 2168.0017435 magnetization
augmentation part 415.7349616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
1.7749 1.7749 1.5070 1.5070 0.7241 0.8437 0.8437 0.6498 0.6498 0.5718
0.5718 0.3882 0.3882 0.3163 0.3163 0.0386 0.2564 0.2564 0.2389 0.1999
0.1999 0.1351 0.1351 0.0169 0.1003 0.0735
free energy = -0.929203937662E+03 energy without entropy= -0.929077948151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 9608
total energy-change (2. order) :-0.2183700E+05 (-0.2966000E+04)
number of electron 2168.0018688 magnetization
augmentation part 405.4855071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
1.7933 1.7933 1.5669 1.5669 0.8113 0.8506 0.8506 0.6482 0.6482 0.5849
0.5849 0.3667 0.3667 0.3188 0.3188 0.2605 0.2605 0.2513 0.0386 0.1926
0.1926 0.1304 0.1304 0.0020 0.1067 0.0926 0.0736
free energy = -0.227662057007E+05 energy without entropy= -0.227661314865E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.2596719E+05 (-0.3084297E+04)
number of electron 2168.0012235 magnetization
augmentation part 429.8981512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
1.8435 1.8435 1.5485 1.5485 0.9876 0.8986 0.8986 0.6454 0.6454 0.5930
0.5930 0.3818 0.3818 0.3528 0.3528 0.0386 0.2691 0.2691 0.2333 0.1706
0.1706 0.1893 0.1584 0.1199 0.1199 0.0020 0.0987 0.0736
free energy = 0.320098781624E+04 energy without entropy= 0.320094125780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 8180
total energy-change (2. order) :-0.5815032E+04 (-0.5926851E+03)
number of electron 2168.0008840 magnetization
augmentation part 411.9126141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
1.9362 1.9362 1.5755 1.5755 1.0701 0.8775 0.8775 0.6537 0.6537 0.5930
0.5930 0.3783 0.3783 0.4030 0.4030 0.0386 0.2562 0.2562 0.2537 0.2537
0.2090 0.1889 0.1889 0.1300 0.1300 0.0020 0.1067 0.0736 0.0941
free energy = -0.261404391512E+04 energy without entropy= -0.261382296720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.4748419E+04 (-0.8450831E+03)
number of electron 2168.0034436 magnetization
augmentation part 431.1717555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
2.0536 2.0536 1.5308 1.5308 1.0926 0.9137 0.9137 0.6416 0.6416 0.6375
0.6375 0.3776 0.3776 0.3862 0.3862 0.0386 0.2507 0.2507 0.2527 0.2527
0.2383 0.1987 0.1987 0.1491 0.1491 0.0020 0.1140 0.1140 0.0736 0.0944
free energy = 0.213437520488E+04 energy without entropy= 0.213436601198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.2079416E+03 (-0.9980250E+02)
number of electron 2168.0017133 magnetization
augmentation part 430.7099396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5560
2.0796 2.0796 1.4539 1.4539 1.1403 1.0231 1.0231 0.6594 0.6594 0.6201
0.6201 0.3521 0.3521 0.3567 0.3567 0.3842 0.3842 0.0386 0.2886 0.2886
0.2608 0.2608 0.1899 0.1899 0.1814 0.0020 0.1285 0.1285 0.1118 0.0736
0.0944
free energy = 0.192643364092E+04 energy without entropy= 0.192639938611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 7748
total energy-change (2. order) :-0.2271320E+08 (-0.1377437E+07)
number of electron 2086.3240664 magnetization
augmentation part 407.6060817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.0801 2.0801 1.4519 1.4519 1.1412 1.0202 1.0202 0.6662 0.6662 0.6122
0.6122 0.3591 0.3591 0.3548 0.3548 0.3856 0.3856 0.0386 0.2899 0.2899
0.2604 0.2604 0.1901 0.1901 0.1807 0.0056 0.0020 0.1284 0.1284 0.1119
0.0736 0.0945
free energy = -0.227112778651E+08 energy without entropy= -0.227112778443E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 7556
total energy-change (2. order) :-0.5633150E+09 (-0.4595919E+09)
number of electron 1729.7118293 magnetization
augmentation part 59.7615074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
2.1414 2.1414 1.4066 1.4066 1.1511 1.0346 1.0346 0.6493 0.6493 0.6337
0.6337 0.3979 0.3979 0.3828 0.3828 0.2945 0.2945 0.2858 0.2858 0.2610
0.2610 0.1916 0.1916 0.0386 0.1850 0.1293 0.1293 0.0058 0.0058 0.0020
0.1097 0.0941 0.0736
free energy = -0.586026263154E+09 energy without entropy= -0.586026263163E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 8672
total energy-change (2. order) : 0.5714783E+09 (-0.5232877E+07)
number of electron 1740.2198615 magnetization
augmentation part 473.9351396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5109
2.1357 2.1357 1.4059 1.4059 1.1532 1.0452 1.0452 0.6454 0.6454 0.6426
0.6426 0.3961 0.3961 0.3814 0.3814 0.3105 0.3105 0.2877 0.2877 0.2595
0.2595 0.1901 0.1901 0.0386 0.1829 0.0247 0.0247 0.0072 0.0020 0.1282
0.1282 0.1122 0.0736 0.0946
free energy = -0.145479188885E+08 energy without entropy= -0.145479188511E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) : 0.1141984E+08 (-0.6115313E+05)
number of electron 1532.3623682 magnetization
augmentation part 456.1787074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
2.1313 2.1313 1.4262 1.4262 1.1567 1.0208 1.0208 0.6341 0.6341 0.6545
0.6545 0.3704 0.3704 0.3755 0.3755 0.3334 0.3334 0.1304 0.2907 0.2907
0.2636 0.2636 0.0386 0.1904 0.1904 0.1949 0.0237 0.0083 0.0020 0.1415
0.1415 0.0736 0.1120 0.1120 0.0962
free energy = -0.312807397203E+07 energy without entropy= -0.312807391538E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 8040
total energy-change (2. order) :-0.1402862E+10 (-0.9090430E+09)
number of electron 1536.6580202 magnetization
augmentation part 336.7718741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
2.1339 2.1339 1.4279 1.4279 1.1578 1.0177 1.0177 0.6349 0.6349 0.6518
0.6518 0.3689 0.3689 0.3770 0.3770 0.3254 0.3254 0.1654 0.2905 0.2905
0.2620 0.2620 0.0386 0.1928 0.1928 0.1881 0.0234 0.0083 0.0020 0.1095
0.1095 0.1299 0.1299 0.0736 0.0944 0.1087
free energy = -0.140598961546E+10 energy without entropy= -0.140598961546E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) : 0.3258152E+09 (-0.4214727E+05)
number of electron 1461.0825661 magnetization
augmentation part 410.9093708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
2.1476 2.1476 1.4184 1.4184 1.1511 1.0217 1.0217 0.6286 0.6286 0.6493
0.6493 0.2622 0.2622 0.3852 0.3852 0.3443 0.3443 0.3808 0.3808 0.2858
0.2858 0.2800 0.2800 0.2557 0.2557 0.0386 0.1845 0.1845 0.1745 0.0233
0.0083 0.0020 0.1403 0.1162 0.1162 0.0736 0.0955
free energy = -0.108017441661E+10 energy without entropy= -0.108017441663E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 6408
total energy-change (2. order) :-0.1147801E+09 (-0.5415989E+09)
number of electron 1457.9837264 magnetization
augmentation part 404.1199875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4982
2.1584 2.1584 1.4155 1.4155 1.1456 1.0173 1.0173 0.6322 0.6322 0.6478
0.6478 0.3482 0.3482 0.4068 0.4068 0.3290 0.3290 0.3824 0.3824 0.3075
0.3075 0.2866 0.2866 0.2647 0.2647 0.2372 0.0386 0.1860 0.1860 0.1703
0.0233 0.0083 0.0020 0.1418 0.0736 0.1160 0.1160 0.0955
free energy = -0.119495453165E+10 energy without entropy= -0.119495453166E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 7352
total energy-change (2. order) : 0.9541554E+09 (-0.2353963E+09)
number of electron 1414.6450174 magnetization
augmentation part 415.5285536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
2.0655 2.0655 1.2150 1.4399 1.4399 1.0291 1.0291 0.6234 0.4980 0.4980
0.6408 0.6408 0.5935 0.5935 0.5156 0.5156 0.4347 0.4347 0.4081 0.4081
0.3651 0.3363 0.3363 0.2805 0.2805 0.2541 0.2541 0.0386 0.1855 0.1855
0.1719 0.0233 0.0083 0.0020 0.1413 0.1160 0.1160 0.0736 0.0955
free energy = -0.240799125969E+09 energy without entropy= -0.240799125948E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) :-0.4052742E+10 (-0.2149282E+09)
number of electron 1479.5640635 magnetization
augmentation part 431.4684625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5097
2.0872 2.0872 1.4321 1.4321 1.1947 1.0290 1.0290 0.5710 0.4750 0.4750
0.6390 0.6390 0.5832 0.5832 0.5252 0.5252 0.4355 0.4355 0.4101 0.4101
0.3710 0.3367 0.3367 0.1208 0.2804 0.2804 0.2541 0.2541 0.0386 0.1855
0.1855 0.1719 0.0233 0.0020 0.0083 0.1413 0.1160 0.1160 0.0736 0.0955
free energy = -0.429354114780E+10 energy without entropy= -0.429354114814E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 7620
total energy-change (2. order) : 0.4290399E+10 (-0.2888873E+05)
number of electron 1444.8146565 magnetization
augmentation part 391.5925178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5158
2.0511 2.0511 1.4275 1.4275 1.1493 1.0426 1.0426 0.5696 0.5696 0.4985
0.4985 0.6542 0.6542 0.6035 0.6035 0.5220 0.5220 0.4495 0.4495 0.4002
0.4002 0.3392 0.3392 0.3297 0.3297 0.2801 0.2801 0.2535 0.2535 0.0386
0.1855 0.1855 0.1720 0.0233 0.0083 0.0020 0.1413 0.0736 0.1160 0.1160
0.0955
free energy = -0.314255092256E+07 energy without entropy= -0.314255394683E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 7584
total energy-change (2. order) :-0.6351296E+09 (-0.3029172E+09)
number of electron 1447.7183778 magnetization
augmentation part 395.5581273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5434
1.6739 1.6739 1.5911 1.5911 0.9862 0.9782 0.9782 1.0547 1.0547 0.6850
0.6850 0.7094 0.7094 0.4912 0.4912 0.5411 0.5411 0.5770 0.5770 0.5504
0.5504 0.4010 0.4010 0.4235 0.3404 0.3404 0.2800 0.2800 0.2539 0.2539
0.0386 0.1855 0.1855 0.1720 0.0233 0.0020 0.0083 0.1413 0.1160 0.1160
0.0736 0.0955
free energy = -0.638272184777E+09 energy without entropy= -0.638272186078E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 7504
total energy-change (2. order) : 0.3803311E+09 (-0.1923619E+08)
number of electron 1445.6030626 magnetization
augmentation part 400.6693123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5322
1.6736 1.6736 1.5945 1.5945 0.9917 0.9572 0.9572 1.0447 1.0447 0.6759
0.6759 0.7280 0.7280 0.4925 0.4925 0.5468 0.5468 0.5771 0.5771 0.5484
0.5484 0.4276 0.4008 0.4008 0.3405 0.3405 0.2800 0.2800 0.2539 0.2539
0.1855 0.1855 0.0386 0.0814 0.1720 0.1413 0.0233 0.0083 0.0020 0.1160
0.1160 0.0736 0.0955
free energy = -0.257941078754E+09 energy without entropy= -0.257941086954E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) :-0.2236207E+10 (-0.2249940E+10)
number of electron 1392.7370992 magnetization
augmentation part 386.3539954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
1.6721 1.6721 1.5938 1.5938 0.9931 0.9539 0.9539 1.0464 1.0464 0.6744
0.6744 0.7276 0.7276 0.4924 0.4924 0.5465 0.5465 0.5772 0.5772 0.5482
0.5482 0.4274 0.4008 0.4008 0.3405 0.3405 0.2800 0.2800 0.2539 0.2539
0.1855 0.1855 0.1720 0.0386 0.0811 0.1413 0.1160 0.1160 0.0736 0.0955
0.0233 0.0083 0.0020 0.0045
free energy = -0.249414830635E+10 energy without entropy= -0.249414831393E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.1649829E+10 (-0.2158919E+08)
number of electron 1361.5211097 magnetization
augmentation part 386.1089835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4986
2.4357 1.6691 1.2571 1.2571 1.0820 1.0820 1.0550 0.9338 0.9338 0.5619
0.5619 0.5652 0.5652 0.4596 0.4596 0.1514 0.4422 0.4422 0.4710 0.3926
0.3926 0.2868 0.2868 0.2130 0.2130 0.2844 0.2844 0.0382 0.0066 0.0066
0.0020 0.0746 0.0746 0.2038 0.2038 0.1307 0.1307 0.0877 0.0999 0.1456
free energy = -0.844319384536E+09 energy without entropy= -0.844319393412E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 8136
total energy-change (2. order) : 0.6664411E+09 (-0.8763780E+08)
number of electron 2063.9272705 magnetization
augmentation part 353.9262621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4885
2.4273 1.6786 1.2522 1.2522 1.1070 1.0723 1.0723 0.9363 0.9363 0.5612
0.5612 0.5583 0.5583 0.4539 0.4539 0.4815 0.4453 0.4453 0.1605 0.3933
0.3933 0.2869 0.2869 0.2169 0.2169 0.2842 0.2842 0.2052 0.2052 0.0290
0.0290 0.1368 0.1368 0.0065 0.0020 0.0298 0.0716 0.0716 0.0964 0.0882
0.1455
free energy = -0.177878260587E+09 energy without entropy= -0.177878260587E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 7152
total energy-change (2. order) : 0.1771005E+09 (-0.3308346E+05)
number of electron 1434.7887081 magnetization
augmentation part 397.4516420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
2.4429 1.7698 1.1924 1.2499 1.2499 0.9720 0.9720 0.9376 0.9376 0.3578
0.5740 0.5740 0.5768 0.5768 0.4275 0.4275 0.4245 0.4245 0.3924 0.3924
0.3613 0.3613 0.3140 0.3140 0.0441 0.0441 0.2657 0.2657 0.2733 0.1901
0.1901 0.0055 0.0020 0.0378 0.0378 0.2130 0.2130 0.1331 0.1331 0.0878
0.1031 0.1455
free energy = -0.777729307641E+06 energy without entropy= -0.777729292044E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) :-0.3834775E+10 (-0.3755718E+10)
number of electron 1456.5523969 magnetization
augmentation part 369.5737789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4914
2.4491 1.7714 1.1438 1.1438 1.2487 1.2487 0.9413 0.9413 0.7157 0.7157
0.5911 0.5911 0.5674 0.5674 0.4340 0.4340 0.4289 0.4289 0.3836 0.3836
0.4087 0.4087 0.2792 0.2792 0.0689 0.0689 0.2995 0.2995 0.0104 0.0104
0.0031 0.0016 0.2294 0.2294 0.1425 0.1425 0.2132 0.2069 0.1813 0.1813
0.1480 0.0878 0.1014
free energy = -0.383555285386E+10 energy without entropy= -0.383555285385E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 7408
total energy-change (2. order) : 0.2929312E+10 (-0.4441891E+05)
number of electron 1378.5587847 magnetization
augmentation part 393.3178285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.4519 1.7662 1.1060 1.1060 1.2511 1.2511 0.8769 0.8769 0.7433 0.7433
0.5785 0.5785 0.5325 0.5325 0.2201 0.4053 0.4053 0.4976 0.4976 0.5014
0.4051 0.4051 0.3860 0.3860 0.0505 0.0505 0.3411 0.2973 0.2973 0.0253
0.0253 0.0055 0.0020 0.2086 0.2086 0.1435 0.1435 0.0878 0.1016 0.1873
0.1873 0.1465 0.2320 0.2105
free energy = -0.906241032792E+09 energy without entropy= -0.906241032849E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 7128
total energy-change (2. order) :-0.3562687E+10 (-0.4370034E+10)
number of electron 1403.4104024 magnetization
augmentation part 399.9906517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.4345 2.1140 2.1140 0.9450 0.9450 0.9373 0.9373 0.5976 0.5976 0.5880
0.5880 0.5324 0.5324 0.3419 0.3419 0.5552 0.4456 0.4456 0.3033 0.3033
0.3746 0.3746 0.1075 0.2642 0.2642 0.2803 0.2605 0.2605 0.0356 0.0136
0.0015 0.0019 0.1503 0.1503 0.0801 0.0989 0.1706 0.1653 0.1486 0.1486
free energy = -0.446892826158E+10 energy without entropy= -0.446892826745E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) :-0.8037405E+09 (-0.1173064E+09)
number of electron 1343.2278953 magnetization
augmentation part 410.2884328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
2.4758 2.4133 2.0582 1.1351 1.1351 0.8153 0.8153 0.9270 0.5808 0.5808
0.5800 0.5800 0.6104 0.3167 0.3167 0.4660 0.4660 0.4542 0.4542 0.3658
0.3658 0.3738 0.1024 0.2477 0.2477 0.2686 0.2686 0.1591 0.1591 0.0351
0.1575 0.1575 0.1739 0.1576 0.1576 0.1455 0.0810 0.0988 0.0043 0.0043
0.0018
free energy = -0.527266879395E+10 energy without entropy= -0.527266880308E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 7320
total energy-change (2. order) : 0.5250201E+10 (-0.2780020E+07)
number of electron 1346.4540699 magnetization
augmentation part 406.2033321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5228
2.4396 2.4396 2.0877 1.1839 1.1839 0.9262 0.9262 1.0269 0.6463 0.6463
0.6673 0.6673 0.5730 0.5730 0.2908 0.2908 0.3529 0.3529 0.4374 0.4374
0.3860 0.3860 0.3644 0.0933 0.1790 0.1790 0.2533 0.2533 0.2704 0.2704
0.0353 0.0043 0.0043 0.0017 0.1562 0.1562 0.0829 0.0989 0.1692 0.1608
0.1608 0.1428
free energy = -0.224678779174E+08 energy without entropy= -0.224678805052E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) :-0.9392958E+09 (-0.5764272E+09)
number of electron 1394.8288170 magnetization
augmentation part 419.8409788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5182
2.4074 2.4713 2.2597 1.1716 1.1716 1.1305 0.9233 0.9233 0.6334 0.6334
0.6658 0.6658 0.5726 0.5726 0.2485 0.2485 0.3711 0.3711 0.4410 0.4410
0.1502 0.3803 0.3803 0.1202 0.3687 0.1662 0.1662 0.2529 0.2529 0.2699
0.2699 0.0365 0.0110 0.0009 0.0020 0.1602 0.1602 0.0801 0.0984 0.1696
0.1606 0.1606 0.1408
free energy = -0.961763684211E+09 energy without entropy= -0.961763683699E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.7041526E+08 (-0.3815811E+05)
number of electron 1386.5644387 magnetization
augmentation part 434.3659174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5191
2.4001 2.4707 2.2713 1.1841 1.1841 0.9492 0.9492 1.0903 0.6393 0.6393
0.3137 0.3137 0.5662 0.5662 0.6205 0.6205 0.3610 0.3610 0.5072 0.2332
0.2332 0.4043 0.4043 0.3713 0.3713 0.3825 0.1051 0.1051 0.2548 0.2548
0.2698 0.2698 0.0346 0.0013 0.0019 0.0221 0.1570 0.1570 0.1751 0.1751
0.0768 0.0974 0.1335 0.1424
free energy = -0.103217894911E+10 energy without entropy= -0.103217894553E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) :-0.8393946E+09 (-0.9206841E+09)
number of electron 1427.3090337 magnetization
augmentation part 449.4196164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
2.5008 2.4035 2.4170 1.0562 1.0562 0.9197 0.9197 0.3708 0.3708 0.6136
0.6136 0.5384 0.5384 0.3029 0.3671 0.3671 0.4567 0.4567 0.3797 0.3797
0.3248 0.3248 0.0923 0.3189 0.0488 0.2125 0.2125 0.2319 0.2319 0.0149
0.0022 0.0003 0.1528 0.1528 0.0716 0.1599 0.1599 0.1443 0.1443 0.0993
free energy = -0.187157351515E+10 energy without entropy= -0.187157351215E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.1864110E+10 (-0.6068384E+05)
number of electron 1427.1081974 magnetization
augmentation part 432.5310213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
2.4218 2.4218 2.4989 1.0551 1.0551 0.8883 0.8883 0.3674 0.3564 0.3564
0.5281 0.5281 0.5586 0.5586 0.5225 0.5225 0.4108 0.4108 0.3278 0.3278
0.3022 0.3022 0.3732 0.0937 0.2454 0.2454 0.2448 0.2448 0.0571 0.0987
0.0987 0.1742 0.1742 0.1771 0.1546 0.1371 0.0707 0.0944 0.0041 0.0041
0.0015
free energy = -0.746381309293E+07 energy without entropy= -0.746382382794E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) :-0.6477377E+10 (-0.9092653E+09)
number of electron 1312.7549511 magnetization
augmentation part 421.6905513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5088
2.4993 2.4039 2.4320 0.9718 0.9718 0.9282 0.9282 0.5455 0.5455 0.6093
0.6093 0.6543 0.5511 0.5511 0.4856 0.4856 0.3662 0.3662 0.4599 0.4599
0.1819 0.1819 0.3754 0.3754 0.0947 0.2705 0.2705 0.2215 0.2215 0.0324
0.0256 0.0001 0.0020 0.0698 0.2112 0.1324 0.1324 0.1786 0.1786 0.1534
0.0951 0.1380
free energy = -0.648484052865E+10 energy without entropy= -0.648484053885E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 7136
total energy-change (2. order) : 0.4382950E+10 (-0.7063682E+09)
number of electron 1313.4240328 magnetization
augmentation part 430.2517647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
2.3683 2.4364 2.4988 1.1337 1.1337 0.7609 0.7609 0.8143 0.8143 0.7717
0.7717 0.4433 0.5349 0.5349 0.2530 0.2630 0.2630 0.4912 0.4912 0.4515
0.4515 0.3656 0.3656 0.3979 0.3048 0.3048 0.0939 0.0529 0.2721 0.1955
0.1955 0.2428 0.0113 0.0005 0.0025 0.1161 0.1161 0.0704 0.1675 0.1675
0.1516 0.1400 0.0987
free energy = -0.210189079137E+10 energy without entropy= -0.210189079814E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.9148005E+09 (-0.1026257E+10)
number of electron 1325.5367439 magnetization
augmentation part 453.0007134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5126
2.3680 2.4346 2.4982 1.0271 1.0271 0.8152 0.8152 0.5544 0.5544 0.8346
0.8346 0.7735 0.7735 0.5342 0.5342 0.3740 0.3740 0.4351 0.4351 0.4700
0.4700 0.1721 0.1721 0.3948 0.3244 0.3244 0.0925 0.2544 0.2544 0.2004
0.2004 0.1544 0.1544 0.0283 0.0283 0.0002 0.0020 0.1682 0.1682 0.0553
0.0750 0.0984 0.1553 0.1385
free energy = -0.301669124658E+10 energy without entropy= -0.301669125200E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 61) ---------------------------------------
eigenvalue-minimisations : 7408
total energy-change (2. order) :-0.9055107E+10 (-0.3579069E+09)
number of electron 1294.8552267 magnetization
augmentation part 461.1174534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
2.5052 2.4441 2.3789 1.3622 1.3622 1.0238 1.0238 0.8342 0.8342 0.7957
0.4835 0.4835 0.4890 0.4890 0.4021 0.4021 0.3504 0.3504 0.4046 0.4046
0.1897 0.1897 0.2295 0.2295 0.2231 0.2231 0.2559 0.2393 0.2393 0.1625
0.1181 0.1181 0.1176 0.1014 0.0485 0.0341 0.0361 0.0042 0.0042 0.0011
free energy = -0.120717984090E+11 energy without entropy= -0.120717984061E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 62) ---------------------------------------
eigenvalue-minimisations : 7576
total energy-change (2. order) : 0.1056226E+11 (-0.5310686E+05)
number of electron 1278.9568507 magnetization
augmentation part 451.6643894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5420
2.5066 2.4439 2.3711 1.4227 1.4227 0.9804 0.9804 0.8960 0.8960 0.8125
0.5737 0.5737 0.5150 0.5150 0.3917 0.3917 0.4509 0.4208 0.4208 0.2889
0.2889 0.1736 0.1736 0.2951 0.2951 0.1574 0.1574 0.2607 0.2130 0.2130
0.1862 0.1191 0.1191 0.0882 0.0882 0.0463 0.0507 0.0154 0.0044 0.0013
0.0013
free energy = -0.150953771782E+10 energy without entropy= -0.150953771166E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 63) ---------------------------------------
eigenvalue-minimisations : 7576
total energy-change (2. order) :-0.1452584E+11 (-0.1601214E+11)
number of electron 1296.4682188 magnetization
augmentation part 453.7801757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
2.5068 2.4493 2.3706 1.4519 1.4519 0.9689 0.9689 1.0047 0.8186 0.8186
0.7370 0.7370 0.5103 0.5103 0.4219 0.4219 0.4543 0.4178 0.4178 0.2860
0.2860 0.1730 0.1730 0.1896 0.1896 0.2850 0.2850 0.2582 0.2133 0.2133
0.1930 0.1138 0.1138 0.1463 0.1213 0.1213 0.0842 0.0454 0.0323 0.0027
0.0027 0.0033
free energy = -0.160353747906E+11 energy without entropy= -0.160353747791E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 64) ---------------------------------------
eigenvalue-minimisations : 7624
total energy-change (2. order) : 0.8107477E+10 (-0.1124236E+10)
number of electron 1140.9251871 magnetization
augmentation part 415.9617984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
2.5063 2.4478 2.3711 1.5049 1.5049 0.9391 0.9391 1.1163 0.8549 0.8549
0.7201 0.7201 0.5065 0.5065 0.4173 0.4173 0.4619 0.4619 0.2834 0.2834
0.1829 0.1829 0.3019 0.3019 0.2006 0.2006 0.3048 0.2691 0.2691 0.2266
0.2266 0.1692 0.1205 0.1205 0.0917 0.0917 0.0872 0.0484 0.0407 0.0407
0.0252 0.0001 0.0021
free energy = -0.792789775648E+10 energy without entropy= -0.792789774277E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 65) ---------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) : 0.7352190E+10 (-0.5455937E+09)
number of electron 1290.1132952 magnetization
augmentation part 453.2841327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
2.5070 2.4489 2.3743 1.4403 1.4403 0.9326 0.9326 1.0864 1.0237 1.0237
0.6101 0.6101 0.5135 0.5135 0.4617 0.4617 0.4747 0.4747 0.2790 0.2790
0.1954 0.1954 0.2893 0.2893 0.3055 0.3055 0.3049 0.1602 0.1602 0.2460
0.0649 0.1118 0.1118 0.1753 0.1753 0.1327 0.1045 0.1045 0.0988 0.0815
0.0447 0.0201 0.0002 0.0022
free energy = -0.575707325785E+09 energy without entropy= -0.575707309811E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 66) ---------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) :-0.4224607E+10 (-0.1086049E+10)
number of electron 1210.5769892 magnetization
augmentation part 437.5538090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
2.3793 2.4492 2.5091 1.5575 1.5575 1.4635 0.7630 0.7630 0.9255 0.9255
0.7051 0.7051 0.6099 0.6099 0.5634 0.3993 0.3993 0.4986 0.2544 0.2544
0.2786 0.2786 0.4132 0.2743 0.2743 0.2883 0.2883 0.1091 0.0990 0.0990
0.1291 0.1291 0.1955 0.1637 0.1085 0.1085 0.0508 0.0010 0.0022 0.0073
free energy = -0.480031469062E+10 energy without entropy= -0.480031467346E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 67) ---------------------------------------
eigenvalue-minimisations : 7288
total energy-change (2. order) :-0.3356327E+10 (-0.2370276E+08)
number of electron 1307.3646947 magnetization
augmentation part 411.0755310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
2.3957 2.4563 2.5087 1.6717 1.6717 1.4716 0.7802 0.7802 0.9099 0.9099
0.6264 0.6264 0.6445 0.6445 0.6344 0.3826 0.3826 0.2669 0.2669 0.2738
0.2738 0.4486 0.4486 0.0984 0.1288 0.1288 0.3138 0.3138 0.3020 0.2369
0.2369 0.1309 0.1309 0.1927 0.1031 0.1031 0.1494 0.0471 0.0010 0.0020
0.0080
free energy = -0.815664133105E+10 energy without entropy= -0.815664133579E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 68) ---------------------------------------
eigenvalue-minimisations : 5448
total energy-change (2. order) : 0.1627694E+09 (-0.1732091E+09)
number of electron 1336.1099732 magnetization
augmentation part 423.4307920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
2.4124 2.5074 2.4543 1.6011 1.6011 1.4389 1.0298 1.0298 0.7520 0.7520
0.5926 0.5926 0.6296 0.6296 0.5822 0.4796 0.4796 0.3407 0.3407 0.3011
0.3011 0.4845 0.4181 0.1937 0.1937 0.1405 0.3016 0.3016 0.2709 0.2709
0.1518 0.1518 0.1891 0.1891 0.1138 0.1138 0.0491 0.0068 0.0013 0.0019
0.1048 0.0936
free energy = -0.799387197248E+10 energy without entropy= -0.799387197908E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 69) ---------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.2656185E+10 (-0.1544696E+10)
number of electron 1347.3842161 magnetization
augmentation part 421.8543887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5830
2.5087 2.4063 2.4560 1.6633 1.6633 1.4763 1.0240 1.0240 0.7577 0.7577
0.6229 0.6229 0.6503 0.6503 0.3444 0.3444 0.5488 0.4294 0.4294 0.4750
0.2623 0.2623 0.3425 0.3425 0.4182 0.1342 0.1789 0.1789 0.3029 0.3029
0.2841 0.2841 0.1293 0.1293 0.1781 0.1781 0.1113 0.1113 0.0362 0.0362
0.0012 0.0021 0.0066
free energy = -0.533768684081E+10 energy without entropy= -0.533768684764E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 70) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.5328037E+10 (-0.2541688E+07)
number of electron 1751.8729240 magnetization
augmentation part 321.0517336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5751
2.3985 2.4522 2.5088 1.6656 1.6656 1.4948 1.0170 1.0170 0.7457 0.7457
0.6212 0.6212 0.6629 0.6629 0.3804 0.3804 0.5510 0.4626 0.4626 0.3854
0.3854 0.4785 0.2616 0.2616 0.4252 0.2980 0.2980 0.1300 0.1539 0.1539
0.2948 0.2948 0.1276 0.1276 0.1833 0.1588 0.1210 0.0895 0.0895 0.0428
0.0123 0.0123 0.0007 0.0024
free energy = -0.964962528358E+07 energy without entropy= -0.964962525368E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 71) ---------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.2366206E+10 (-0.1859567E+08)
number of electron 1466.2250981 magnetization
augmentation part 426.1410460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
2.3920 2.4984 2.4686 1.9509 1.6472 1.6472 1.2728 0.5790 0.5790 0.7261
0.7261 0.6671 0.6671 0.4650 0.4650 0.6125 0.6125 0.4270 0.4270 0.4834
0.4834 0.4102 0.4102 0.1641 0.1641 0.2849 0.2849 0.1122 0.2135 0.2135
0.1041 0.1041 0.0455 0.1670 0.1215 0.0808 0.0808 0.0538 0.0002 0.0004
free energy = -0.237585560325E+10 energy without entropy= -0.237585560326E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 72) ---------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) :-0.2948923E+10 (-0.1714629E+10)
number of electron 1356.5788307 magnetization
augmentation part 428.7341253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
2.3862 2.5006 2.4639 2.1849 1.6057 1.6057 1.3368 0.5957 0.5957 0.6964
0.6964 0.6768 0.6768 0.7262 0.7262 0.4656 0.4656 0.4309 0.4309 0.5514
0.4595 0.4595 0.4824 0.4824 0.2875 0.2875 0.1612 0.1612 0.2137 0.2137
0.1948 0.0923 0.1043 0.1043 0.1261 0.0492 0.0528 0.0528 0.0275 0.0004
0.0004
free energy = -0.532477902605E+10 energy without entropy= -0.532477902602E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 73) ---------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) : 0.5174114E+10 (-0.9949637E+08)
number of electron 1333.8850826 magnetization
augmentation part 432.8808757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.4988 2.4635 2.3775 2.2225 1.6238 1.6238 1.3199 0.5766 0.5766 0.9013
0.9013 0.7048 0.7048 0.4621 0.4621 0.6684 0.6684 0.4298 0.4298 0.5916
0.5916 0.4584 0.4584 0.4494 0.4494 0.1593 0.1593 0.2296 0.2296 0.2673
0.2335 0.2335 0.1023 0.1023 0.0811 0.1257 0.0682 0.0682 0.0435 0.0077
0.0007 0.0007
free energy = -0.150664808827E+09 energy without entropy= -0.150664808817E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 74) ---------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) :-0.5585299E+10 (-0.3670009E+10)
number of electron 1286.9399977 magnetization
augmentation part 444.8059370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
2.4993 2.4634 2.3773 2.2439 1.6944 1.6944 1.3185 0.9253 0.9253 0.6566
0.6566 0.7121 0.7121 0.6764 0.6764 0.5192 0.5192 0.6304 0.6304 0.4414
0.4414 0.4731 0.4731 0.2319 0.2319 0.3178 0.3178 0.1604 0.1604 0.3235
0.2937 0.1932 0.1932 0.1910 0.1676 0.1676 0.1111 0.0722 0.0722 0.0589
0.0368 0.0000 0.0004
free energy = -0.573596426268E+10 energy without entropy= -0.573596426273E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 75) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.5072688E+10 (-0.6284525E+09)
number of electron 1273.4717517 magnetization
augmentation part 449.6479278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.5012 2.4007 2.4646 2.2834 1.7759 1.7759 1.2139 1.0272 1.0272 1.0448
1.0448 0.7089 0.7089 0.4563 0.4563 0.6857 0.6857 0.5112 0.5112 0.3605
0.3605 0.5957 0.4801 0.4801 0.5547 0.4165 0.4165 0.1754 0.1754 0.2716
0.2646 0.2646 0.2099 0.2099 0.1163 0.1163 0.0617 0.0617 0.0470 0.1308
0.0889 0.0226 0.0004 0.0004
free energy = -0.663276347279E+09 energy without entropy= -0.663276355709E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 76) ---------------------------------------
eigenvalue-minimisations : 7112
total energy-change (2. order) :-0.2047854E+11 (-0.6175163E+09)
number of electron 1290.8549580 magnetization
augmentation part 485.8971293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.5018 2.4622 2.2364 2.2882 2.4033 1.2641 1.2641 0.9631 0.9631 0.9357
0.6644 0.6644 0.6450 0.6450 0.4100 0.4100 0.5331 0.5331 0.5186 0.3513
0.3513 0.4165 0.4165 0.3308 0.3308 0.1660 0.2319 0.2319 0.1432 0.1432
0.2174 0.2174 0.1011 0.1011 0.0386 0.0078 0.0377 0.0377 0.0407 0.0407
free energy = -0.211418195139E+11 energy without entropy= -0.211418195206E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 77) ---------------------------------------
eigenvalue-minimisations : 7272
total energy-change (2. order) : 0.3365953E+10 (-0.2670170E+10)
number of electron 1238.4764329 magnetization
augmentation part 414.9187932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.5018 2.4622 2.2352 2.2874 2.4040 1.2551 1.2551 0.9706 0.9706 0.9289
0.6647 0.6647 0.6439 0.6439 0.4125 0.4125 0.5315 0.5315 0.5215 0.3450
0.3450 0.4164 0.4164 0.3251 0.3251 0.1670 0.2349 0.2349 0.1428 0.1428
0.2196 0.2196 0.0986 0.0986 0.0381 0.0408 0.0408 0.0376 0.0376 0.0046
0.0074
free energy = -0.177758664212E+11 energy without entropy= -0.177758664213E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 78) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) :-0.9520969E+10 (-0.1358506E+10)
number of electron 1223.7476201 magnetization
augmentation part 438.5524532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.5020 2.4622 2.4020 2.2456 2.2944 1.2834 1.2834 1.0074 0.8906 0.8906
0.6333 0.6333 0.6980 0.6980 0.4231 0.4231 0.6061 0.5400 0.5400 0.5290
0.3930 0.3930 0.2810 0.2810 0.3613 0.3613 0.2405 0.2405 0.1636 0.1380
0.1380 0.1992 0.1992 0.0865 0.0865 0.0354 0.0475 0.0475 0.0371 0.0371
0.0099 0.0145
free energy = -0.272968357338E+11 energy without entropy= -0.272968357352E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 79) ---------------------------------------
eigenvalue-minimisations : 7288
total energy-change (2. order) :-0.2232507E+11 (-0.1873339E+11)
number of electron 1119.4582766 magnetization
augmentation part 396.5089701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.5017 2.4621 2.4092 2.2459 2.2957 1.3407 1.3407 1.0096 0.8803 0.8803
0.7486 0.7486 0.5619 0.5619 0.5880 0.5880 0.5840 0.5345 0.5157 0.5157
0.4165 0.4165 0.3319 0.3319 0.3690 0.3690 0.2534 0.2534 0.1671 0.2262
0.1945 0.1945 0.1407 0.1407 0.1211 0.1211 0.0399 0.0399 0.0290 0.0156
0.0356 0.0356 0.0108
free energy = -0.496219056222E+11 energy without entropy= -0.496219056287E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 80) ---------------------------------------
eigenvalue-minimisations : 7280
total energy-change (2. order) : 0.8132509E+10 (-0.1142976E+09)
number of electron 1170.3884351 magnetization
augmentation part 418.2395704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.5000 2.4620 2.4108 2.2313 2.3107 1.3693 1.3693 1.0170 0.8793 0.8793
0.7034 0.7034 0.5463 0.5463 0.5938 0.5938 0.4452 0.4452 0.5933 0.5358
0.5196 0.5196 0.3441 0.3441 0.3669 0.3669 0.2208 0.2208 0.2583 0.2583
0.1511 0.1445 0.1445 0.1843 0.1843 0.0877 0.0877 0.0385 0.0518 0.0518
0.0277 0.0277 0.0095 0.0157
free energy = -0.414893961339E+11 energy without entropy= -0.414893961429E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 81) ---------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) : 0.8098353E+10 (-0.8840304E+09)
number of electron 1184.4871468 magnetization
augmentation part 427.9755239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.5020 2.4723 2.3648 2.3052 2.2260 1.4350 1.4350 1.1637 0.7169 0.7169
0.7142 0.7142 0.6422 0.6422 0.6733 0.4645 0.4645 0.3899 0.3899 0.4222
0.3317 0.1770 0.1770 0.2571 0.2029 0.2029 0.1255 0.1142 0.1142 0.1411
0.1411 0.0821 0.0821 0.0325 0.0163 0.0470 0.0470 0.0145 0.0214 0.0541
free energy = -0.333910432174E+11 energy without entropy= -0.333910432244E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 82) ---------------------------------------
eigenvalue-minimisations : 7480
total energy-change (2. order) : 0.2162446E+11 (-0.7603051E+10)
number of electron 1185.5645131 magnetization
augmentation part 426.1379595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.5020 2.4702 2.2268 2.3466 2.3137 1.3875 1.3875 1.2145 0.7692 0.7692
0.8125 0.8125 0.7276 0.6309 0.6309 0.3079 0.4843 0.4843 0.3778 0.3778
0.4186 0.3432 0.3090 0.3090 0.2621 0.1556 0.1548 0.1548 0.1449 0.1449
0.1413 0.1413 0.0816 0.0816 0.0905 0.0451 0.0451 0.0220 0.0175 0.0188
0.0188
free energy = -0.117665798592E+11 energy without entropy= -0.117665798580E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 83) ---------------------------------------
eigenvalue-minimisations : 7568
total energy-change (2. order) :-0.1413263E+11 (-0.1306528E+10)
number of electron 1103.4569074 magnetization
augmentation part 392.8726938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.5020 2.4727 2.3587 2.3122 2.2265 1.4236 1.4236 1.0775 0.8030 0.8030
0.8825 0.8825 0.7085 0.6606 0.6606 0.6228 0.6228 0.2923 0.3819 0.3819
0.4573 0.4573 0.3708 0.3708 0.1836 0.2613 0.2613 0.1334 0.1334 0.1275
0.1275 0.1178 0.1178 0.1055 0.0645 0.0645 0.0670 0.0144 0.0144 0.0197
0.0197 0.0229
free energy = -0.258992071524E+11 energy without entropy= -0.258992071458E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 84) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.8124541E+10 (-0.3367486E+10)
number of electron 1205.6619325 magnetization
augmentation part 421.7708638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
2.5018 2.4727 2.3529 2.3184 2.2345 1.4836 1.4836 1.0524 0.8853 0.8853
0.7864 0.7864 0.7718 0.7718 0.6907 0.6044 0.6044 0.2897 0.3856 0.3856
0.4435 0.4435 0.3793 0.3793 0.1861 0.2704 0.2704 0.1401 0.1401 0.1362
0.1362 0.1615 0.0834 0.0834 0.1021 0.1021 0.0886 0.0245 0.0170 0.0376
0.0376 0.0194 0.0194
free energy = -0.177746659058E+11 energy without entropy= -0.177746658955E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 85) ---------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) : 0.6965049E+10 (-0.1182633E+10)
number of electron 1163.6748895 magnetization
augmentation part 407.7014581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
2.5023 2.4728 2.2448 2.3233 2.3310 1.4750 1.4750 1.0438 0.8898 0.8898
0.9149 0.9149 0.8721 0.8721 0.7020 0.5838 0.5838 0.3699 0.3699 0.2900
0.4679 0.4070 0.4070 0.3600 0.3600 0.3269 0.1533 0.1533 0.1644 0.1492
0.2234 0.1237 0.1237 0.1440 0.1440 0.0901 0.0901 0.0900 0.0204 0.0204
0.0298 0.0298 0.0189 0.0189
free energy = -0.108096167726E+11 energy without entropy= -0.108096167608E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 86) ---------------------------------------
eigenvalue-minimisations : 7576
total energy-change (2. order) :-0.1670952E+11 (-0.2013888E+09)
number of electron 1094.8225482 magnetization
augmentation part 385.9645461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
2.4797 2.4458 2.3935 2.1928 2.1928 1.8511 1.1712 1.1712 0.9249 0.9249
0.7215 0.7215 0.5567 0.5567 0.5978 0.5978 0.4585 0.4585 0.3799 0.3799
0.3880 0.3880 0.1869 0.1869 0.1894 0.1878 0.1878 0.2024 0.2024 0.0948
0.0948 0.1509 0.1145 0.1145 0.0499 0.0499 0.0177 0.0169 0.0169 0.0143
free energy = -0.275191334757E+11 energy without entropy= -0.275191334624E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 87) ---------------------------------------
eigenvalue-minimisations : 5536
total energy-change (2. order) : 0.2751122E+11 (-0.2166547E+06)
number of electron 1889.3940140 magnetization
augmentation part 234.0755960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
2.4747 2.4692 2.3885 2.1784 2.1784 1.8534 1.2160 1.2160 1.1305 0.8368
0.7258 0.7258 0.5733 0.5733 0.5967 0.5967 0.4873 0.4873 0.2466 0.2466
0.4061 0.3145 0.3145 0.3495 0.2998 0.2998 0.1090 0.1313 0.1313 0.1075
0.1075 0.1658 0.1410 0.1410 0.0897 0.0163 0.0197 0.0197 0.0536 0.0536
0.0151
free energy = -0.790935248092E+07 energy without entropy= -0.790935250094E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 88) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.5585387E+07 (-0.1436147E+06)
number of electron 1464.4369986 magnetization
augmentation part 432.6580812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
2.4717 2.4717 2.3748 2.3148 2.3148 1.7848 1.3252 1.3252 1.2110 1.2110
0.6786 0.6786 0.8043 0.5483 0.5483 0.5494 0.5494 0.4928 0.4928 0.3874
0.3874 0.4196 0.2450 0.2450 0.3357 0.2314 0.2314 0.1817 0.1817 0.1958
0.0986 0.0871 0.0871 0.1076 0.1076 0.1069 0.0153 0.0172 0.0172 0.0564
0.0564 0.0176
free energy = -0.232396555438E+07 energy without entropy= -0.232396553617E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 89) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.2968953E+11 (-0.1976235E+11)
number of electron 1290.0262891 magnetization
augmentation part 402.9297188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.5440 2.5440 2.4753 2.4207 2.2294 2.0235 1.7918 1.2428 1.2428 1.0257
1.0257 0.6678 0.6678 0.6221 0.6221 0.5483 0.5483 0.5229 0.5229 0.4562
0.4562 0.3879 0.3879 0.3331 0.2126 0.2126 0.2402 0.2402 0.1627 0.1767
0.1767 0.1756 0.0877 0.0877 0.1165 0.1165 0.1010 0.0528 0.0528 0.0176
0.0170 0.0170 0.0141
free energy = -0.296918502076E+11 energy without entropy= -0.296918502076E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 90) ---------------------------------------
eigenvalue-minimisations : 6220
total energy-change (2. order) :-0.2930333E+10 (-0.2864187E+11)
number of electron 1868.8070885 magnetization
augmentation part 398.6026291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.5332 2.5332 2.4754 2.4289 2.1599 2.1281 1.7482 1.2371 1.2371 1.0214
1.0214 0.6641 0.6641 0.5654 0.5654 0.6293 0.6293 0.5234 0.5234 0.4503
0.4503 0.3744 0.3744 0.3357 0.2219 0.2219 0.2489 0.2489 0.1525 0.1718
0.1718 0.1755 0.1218 0.1218 0.0858 0.0858 0.0960 0.0517 0.0517 0.0166
0.0166 0.0166 0.0143 0.0035
free energy = -0.326221836205E+11 energy without entropy= -0.326221836205E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 91) ---------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) : 0.2578420E+11 (-0.4435318E+10)
number of electron 1435.5120222 magnetization
augmentation part 287.0897301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
2.4971 2.4971 2.4693 2.3602 2.3602 2.0866 1.0761 1.0761 0.9871 0.9871
0.6131 0.6131 0.6635 0.6635 0.5177 0.5177 0.5186 0.5186 0.2333 0.2333
0.3972 0.3972 0.3215 0.3215 0.1525 0.2067 0.2067 0.1747 0.1505 0.1018
0.1018 0.0634 0.0634 0.0853 0.0390 0.0208 0.0135 0.0087 0.0007 0.0013
free energy = -0.683798580242E+10 energy without entropy= -0.683798580242E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 92) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.2542324E+10 (-0.2237276E+10)
number of electron 1355.5220166 magnetization
augmentation part 373.5548170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
2.4948 2.4948 2.4705 2.3563 2.3563 2.0830 1.0970 1.0970 0.9969 0.9969
0.6111 0.6111 0.6725 0.6725 0.5104 0.5104 0.5060 0.5060 0.4264 0.4264
0.2345 0.2345 0.3141 0.3141 0.2073 0.2073 0.1529 0.1531 0.1531 0.1007
0.1007 0.0973 0.0615 0.0615 0.0385 0.0172 0.0107 0.0093 0.0056 0.0056
0.0013
free energy = -0.429566136609E+10 energy without entropy= -0.429566136612E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 93) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.1671793E+10 (-0.4170980E+10)
number of electron 1330.5284608 magnetization
augmentation part 500.9370029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
2.4918 2.4918 2.4731 2.3563 2.3563 2.0838 1.1116 1.1116 0.9879 0.9879
0.6070 0.6070 0.6477 0.6477 0.5349 0.5349 0.5222 0.5222 0.4406 0.4406
0.2346 0.2346 0.3055 0.3055 0.1522 0.2033 0.2033 0.1582 0.1344 0.1344
0.1010 0.1010 0.0632 0.0632 0.0567 0.0313 0.0133 0.0137 0.0137 0.0027
0.0017 0.0017
free energy = -0.596745399100E+10 energy without entropy= -0.596745399100E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 94) ---------------------------------------
eigenvalue-minimisations : 6760
total energy-change (2. order) :-0.4336846E+11 (-0.7893616E+10)
number of electron 1135.1873835 magnetization
augmentation part 462.0637696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.4930 2.4930 2.4753 2.3527 2.3527 2.0836 1.1145 1.1145 0.9857 0.9857
0.6086 0.6086 0.6507 0.6507 0.5335 0.5335 0.5196 0.5196 0.4426 0.4426
0.2333 0.2333 0.3049 0.3049 0.1524 0.1988 0.1988 0.1357 0.1357 0.1457
0.0993 0.0993 0.0626 0.0626 0.0498 0.0498 0.0355 0.0204 0.0138 0.0066
0.0033 0.0003 0.0010
free energy = -0.493359127578E+11 energy without entropy= -0.493359127578E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 95) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.2988184E+11 (-0.8903803E+10)
number of electron 1347.4086715 magnetization
augmentation part 532.8416505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.4942 2.4942 2.4775 2.3493 2.3493 2.0833 1.1329 1.1329 0.9755 0.9755
0.5965 0.5965 0.6493 0.6493 0.5588 0.5588 0.5269 0.5269 0.4402 0.4402
0.2343 0.2343 0.2906 0.2906 0.1482 0.1892 0.1892 0.1386 0.1386 0.1509
0.0948 0.0948 0.1002 0.1002 0.0622 0.0622 0.0565 0.0298 0.0152 0.0137
0.0137 0.0062 0.0017 0.0017
free energy = -0.792177571687E+11 energy without entropy= -0.792177571686E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 96) ---------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.5337863E+11 (-0.7844028E+08)
number of electron 1070.7905468 magnetization
augmentation part 481.3118650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
2.5561 2.4526 2.3463 2.1132 1.5879 1.1429 1.1429 0.8684 0.8684 0.7105
0.7105 0.7372 0.7372 0.4241 0.4241 0.4136 0.4136 0.2205 0.2205 0.2135
0.2135 0.2380 0.1481 0.1481 0.0980 0.1196 0.1196 0.1276 0.1276 0.1207
0.0719 0.0719 0.0595 0.0426 0.0161 0.0161 0.0160 0.0058 0.0030 0.0006
free energy = -0.258391248446E+11 energy without entropy= -0.258391248447E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 97) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) :-0.4828611E+11 (-0.5178896E+10)
number of electron 1154.2111797 magnetization
augmentation part 496.4337440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5772
2.5792 2.4477 2.3356 1.9541 1.9541 1.8727 0.9669 0.9274 0.9274 0.8617
0.8617 0.5641 0.5641 0.5131 0.5131 0.4638 0.4638 0.3991 0.2087 0.2087
0.2751 0.1767 0.1767 0.2121 0.2121 0.0976 0.1310 0.1310 0.1265 0.1265
0.1239 0.0601 0.0601 0.0613 0.0479 0.0187 0.0187 0.0133 0.0030 0.0007
0.0052
free energy = -0.741252382636E+11 energy without entropy= -0.741252382730E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 98) ---------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) : 0.3598962E+11 (-0.1583715E+10)
number of electron 1269.8213535 magnetization
augmentation part 487.7943605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
2.5865 2.4375 2.3468 1.9654 1.9654 1.8597 0.9657 0.9032 0.9032 0.9198
0.9198 0.6059 0.6059 0.5575 0.5575 0.4548 0.4548 0.2106 0.2106 0.3400
0.3400 0.1954 0.1954 0.1243 0.2044 0.2044 0.1706 0.1706 0.1852 0.0536
0.0536 0.0955 0.0955 0.0782 0.0410 0.0410 0.0451 0.0101 0.0084 0.0043
0.0043 0.0006
free energy = -0.381356231492E+11 energy without entropy= -0.381356231560E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 99) ---------------------------------------
eigenvalue-minimisations : 7464
total energy-change (2. order) : 0.7232165E+10 (-0.4236818E+10)
number of electron 1212.7293474 magnetization
augmentation part 444.3627440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5668
2.5857 2.4366 2.3674 1.9381 1.9381 1.8745 0.9578 0.9303 0.9303 0.8997
0.8997 0.6250 0.6250 0.5489 0.5489 0.4806 0.4806 0.2147 0.2147 0.3280
0.3280 0.2120 0.2120 0.1248 0.2101 0.2101 0.2140 0.2140 0.1141 0.1141
0.1162 0.1134 0.1134 0.0616 0.0616 0.0438 0.0282 0.0282 0.0150 0.0107
0.0013 0.0013 0.0001
free energy = -0.309034579162E+11 energy without entropy= -0.309034579227E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 100) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.7370398E+10 (-0.3176047E+10)
number of electron 1097.9564015 magnetization
augmentation part 380.9059067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
2.5835 2.4403 2.3670 1.9334 1.9334 1.8735 0.9575 0.9465 0.9465 0.8884
0.8884 0.6256 0.6256 0.5453 0.5453 0.4804 0.4804 0.1970 0.1871 0.1871
0.3151 0.3151 0.2191 0.2191 0.2396 0.2396 0.2076 0.2076 0.1408 0.1408
0.1507 0.0958 0.0958 0.0460 0.0460 0.0335 0.0335 0.0330 0.0330 0.0157
0.0157 0.0045 0.0016 0.0005
free energy = -0.235330597586E+11 energy without entropy= -0.235330597630E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 101) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) :-0.2383339E+11 (-0.3910559E+09)
number of electron 1216.9458016 magnetization
augmentation part 413.1037388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
2.5849 2.3558 2.1623 2.1623 1.6983 1.1266 1.1266 0.9932 0.9932 0.8843
0.6079 0.6079 0.5526 0.5526 0.2067 0.2067 0.2766 0.2766 0.2010 0.2010
0.2389 0.2005 0.2005 0.1349 0.1349 0.1370 0.0890 0.0717 0.0717 0.0798
0.0580 0.0580 0.0374 0.0124 0.0140 0.0140 0.0115 0.0115 0.0011 0.0011
free energy = -0.473664514805E+11 energy without entropy= -0.473664514880E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 102) ---------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) : 0.4301122E+11 (-0.1876746E+10)
number of electron 1517.1168797 magnetization
augmentation part 283.9508423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.5847 2.4138 2.1365 2.1365 1.7737 1.1391 1.1391 1.0432 1.0432 0.8569
0.6204 0.6204 0.5500 0.5500 0.3648 0.3648 0.2371 0.2094 0.2094 0.1742
0.2423 0.1929 0.1826 0.1826 0.1140 0.1277 0.1277 0.1322 0.0996 0.0996
0.1011 0.0373 0.0344 0.0344 0.0137 0.0125 0.0125 0.0108 0.0108 0.0011
0.0011
free energy = -0.435523298046E+10 energy without entropy= -0.435523298052E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 103) ---------------------------------------
eigenvalue-minimisations : 6348
total energy-change (2. order) : 0.4313493E+10 (-0.1497220E+08)
number of electron 1714.9861366 magnetization
augmentation part 122.2596985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5328
2.6017 2.4841 2.0925 2.0925 1.8280 1.5276 1.0575 1.0575 0.9855 0.7272
0.6315 0.6315 0.6089 0.5345 0.3864 0.3864 0.1832 0.1832 0.1615 0.1615
0.2565 0.2565 0.1416 0.1536 0.1536 0.1545 0.1545 0.1710 0.1710 0.0747
0.0869 0.0869 0.0617 0.0364 0.0251 0.0251 0.0107 0.0107 0.0106 0.0106
0.0010 0.0010
free energy = -0.417395213033E+08 energy without entropy= -0.417395213108E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 104) ---------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) : 0.3938096E+08 (-0.2694969E+06)
number of electron 1882.8995939 magnetization
augmentation part 198.3687524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
2.6043 2.4852 2.1616 1.8619 1.8619 1.5289 1.0453 1.0453 0.8281 0.8281
0.6312 0.6312 0.6827 0.5329 0.3974 0.3974 0.2087 0.2087 0.2639 0.2011
0.2011 0.2263 0.1404 0.1477 0.1477 0.1687 0.1687 0.1110 0.1110 0.1185
0.1185 0.1141 0.1141 0.0764 0.0376 0.0232 0.0232 0.0097 0.0097 0.0109
0.0006 0.0006 0.0053
free energy = -0.235856309863E+07 energy without entropy= -0.235856308627E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 105) ---------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.4858990E+08 (-0.4071078E+05)
number of electron 1744.9718431 magnetization
augmentation part 247.8104708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
2.6007 2.4739 2.1031 2.1031 1.7100 1.4284 1.1359 1.1359 0.7743 0.7743
0.6408 0.6408 0.6833 0.4649 0.4649 0.5258 0.2942 0.2942 0.3343 0.3343
0.3385 0.3056 0.1654 0.2331 0.1255 0.1255 0.1646 0.1545 0.1545 0.1267
0.1267 0.0794 0.0657 0.0657 0.0390 0.0390 0.0219 0.0122 0.0121 0.0121
0.0095 0.0095 0.0025 0.0006
free energy = -0.509484608287E+08 energy without entropy= -0.509484608446E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 106) ---------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.1464125E+09 (-0.8663417E+08)
number of electron 1650.1164159 magnetization
augmentation part 301.8677835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
2.5797 2.3771 2.1511 1.9933 1.2524 1.2524 1.1624 1.1624 0.6736 0.4498
0.4498 0.5696 0.5696 0.4979 0.4979 0.2238 0.2238 0.3047 0.3047 0.2096
0.2096 0.1155 0.2324 0.2069 0.1828 0.1828 0.1049 0.1049 0.1086 0.1086
0.0619 0.0260 0.0260 0.0157 0.0125 0.0125 0.0129 0.0017 0.0017 0.0063
free energy = -0.197360988622E+09 energy without entropy= -0.197360988597E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 107) ---------------------------------------
eigenvalue-minimisations : 7216
total energy-change (2. order) : 0.1544676E+09 (-0.3153858E+08)
number of electron 1591.8579680 magnetization
augmentation part 365.2674433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5211
2.5680 2.3782 2.1527 1.8808 1.5816 1.2609 1.2609 1.0852 0.4467 0.4467
0.5656 0.5656 0.6000 0.5486 0.5486 0.2878 0.3461 0.3461 0.3626 0.1897
0.1920 0.1920 0.1148 0.2361 0.1603 0.1603 0.1804 0.1551 0.1551 0.1046
0.1046 0.0611 0.0253 0.0230 0.0230 0.0150 0.0150 0.0133 0.0070 0.0017
0.0017
free energy = -0.428933974046E+08 energy without entropy= -0.428933973747E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 108) ---------------------------------------
eigenvalue-minimisations : 6632
total energy-change (2. order) :-0.4724158E+10 (-0.4329459E+09)
number of electron 1496.5431681 magnetization
augmentation part 370.3677538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.5691 2.3579 2.1860 1.8801 1.5771 1.2576 1.2576 1.1086 0.4510 0.4510
0.5809 0.5809 0.5825 0.5664 0.5664 0.3528 0.3528 0.2249 0.2249 0.3627
0.2449 0.2449 0.1113 0.2342 0.1649 0.1649 0.1831 0.1831 0.1001 0.1001
0.1177 0.0686 0.0686 0.0599 0.0442 0.0134 0.0134 0.0090 0.0017 0.0017
0.0127 0.0146
free energy = -0.476705136221E+10 energy without entropy= -0.476705136219E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 109) ---------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.1276847E+08 (-0.3257719E+08)
number of electron 1530.3551054 magnetization
augmentation part 434.1850071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
2.5351 2.3281 2.3281 1.8027 1.5519 1.2577 1.2577 1.0725 0.4749 0.4749
0.5997 0.5997 0.5944 0.5944 0.5849 0.2311 0.2311 0.2906 0.2906 0.3535
0.3036 0.3036 0.2288 0.2288 0.1134 0.2152 0.2152 0.1759 0.1759 0.1222
0.1222 0.1361 0.1361 0.0610 0.0244 0.0244 0.0252 0.0153 0.0126 0.0053
0.0053 0.0007 0.0021
free energy = -0.475428289576E+10 energy without entropy= -0.475428289573E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 110) ---------------------------------------
eigenvalue-minimisations : 7512
total energy-change (2. order) :-0.3060606E+09 (-0.1673071E+10)
number of electron 1424.8175475 magnetization
augmentation part 392.7711624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
2.5341 2.3292 2.3292 1.8101 1.4033 1.2901 1.2901 1.0835 0.6428 0.6428
0.4703 0.4703 0.6036 0.6036 0.5651 0.3342 0.4136 0.4136 0.2324 0.2324
0.2749 0.2749 0.2524 0.2524 0.1979 0.1979 0.2229 0.1151 0.1616 0.1616
0.1386 0.1386 0.1014 0.1014 0.0608 0.0253 0.0244 0.0244 0.0050 0.0017
0.0017 0.0126 0.0096 0.0096
free energy = -0.506034346177E+10 energy without entropy= -0.506034346177E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 111) ---------------------------------------
eigenvalue-minimisations : 6920
total energy-change (2. order) :-0.1842822E+11 (-0.1209762E+10)
number of electron 1436.4900292 magnetization
augmentation part 380.4814893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5135
2.5931 2.3648 2.1732 1.9206 1.1851 1.1851 1.0821 1.0821 0.7840 0.4599
0.4214 0.4214 0.5233 0.4779 0.4779 0.4260 0.4260 0.1798 0.2841 0.2841
0.2782 0.2119 0.2119 0.1729 0.1729 0.1315 0.1315 0.0762 0.0762 0.0858
0.0594 0.0594 0.0355 0.0290 0.0290 0.0121 0.0063 0.0038 0.0020 0.0017
free energy = -0.234885610190E+11 energy without entropy= -0.234885610190E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 112) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) : 0.1220859E+11 (-0.6283871E+10)
number of electron 1346.0087915 magnetization
augmentation part -45.7806023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
2.5913 2.3966 2.1428 1.9579 1.2190 1.2190 1.1123 1.1123 0.5046 0.6503
0.4255 0.4255 0.4971 0.4971 0.4936 0.4347 0.4347 0.3175 0.3175 0.2892
0.1961 0.1751 0.1751 0.1670 0.1670 0.1309 0.1309 0.1031 0.1031 0.0682
0.0759 0.0759 0.0301 0.0212 0.0212 0.0172 0.0172 0.0120 0.0068 0.0021
0.0017
free energy = -0.112799718074E+11 energy without entropy= -0.112799718074E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 113) ---------------------------------------
eigenvalue-minimisations : 8088
total energy-change (2. order) : 0.1123785E+11 (-0.3526412E+08)
number of electron 1621.3987759 magnetization
augmentation part 420.3106598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
2.5922 2.4053 2.0410 2.0410 1.2180 1.2180 1.1483 1.1483 0.4956 0.8036
0.4079 0.4079 0.4268 0.4268 0.5040 0.5040 0.4528 0.4528 0.4659 0.2902
0.2389 0.2389 0.2126 0.2126 0.1905 0.1905 0.1240 0.1240 0.1009 0.1009
0.0826 0.1070 0.0585 0.0585 0.0240 0.0211 0.0211 0.0119 0.0051 0.0051
0.0022 0.0022
free energy = -0.421244525903E+08 energy without entropy= -0.421244525542E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 114) ---------------------------------------
eigenvalue-minimisations : 7656
total energy-change (2. order) :-0.1394466E+10 (-0.3857800E+08)
number of electron 2074.7099696 magnetization
augmentation part 385.5008344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
2.5554 2.3901 2.0722 2.0722 1.2180 1.2180 1.1564 1.1564 0.8162 0.4933
0.4262 0.4262 0.5171 0.5171 0.5129 0.5129 0.4690 0.2187 0.2650 0.2650
0.2861 0.2861 0.1987 0.1987 0.2157 0.2157 0.2187 0.2187 0.2146 0.1044
0.0626 0.0626 0.0506 0.0506 0.0531 0.0243 0.0243 0.0148 0.0148 0.0224
0.0105 0.0022 0.0019
free energy = -0.143659076576E+10 energy without entropy= -0.143659076572E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 115) ---------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) : 0.1396949E+10 (-0.3505664E+08)
number of electron 1489.9966921 magnetization
augmentation part 430.8075017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
2.5478 2.3911 2.0511 2.0511 1.2472 1.2472 1.0842 1.0842 0.8660 0.5600
0.5600 0.3575 0.4263 0.4263 0.4207 0.4207 0.5124 0.5124 0.3152 0.4821
0.3714 0.2602 0.2386 0.2386 0.2108 0.2108 0.1966 0.1966 0.1475 0.1268
0.1268 0.0986 0.0986 0.0748 0.0514 0.0514 0.0352 0.0226 0.0226 0.0118
0.0051 0.0051 0.0023 0.0020
free energy = -0.396415432429E+08 energy without entropy= -0.396415432203E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 116) ---------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.1025095E+11 (-0.4069907E+10)
number of electron 1473.4623288 magnetization
augmentation part 418.0400540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
2.4987 2.0788 1.7279 1.3709 1.3709 0.7201 0.7201 0.6874 0.6874 0.5705
0.5705 0.3336 0.3336 0.3775 0.3775 0.4295 0.3986 0.3986 0.2102 0.2102
0.2378 0.2378 0.2335 0.2235 0.2235 0.1716 0.1716 0.0743 0.0846 0.0846
0.0619 0.0619 0.0325 0.0325 0.0251 0.0251 0.0110 0.0068 0.0032 0.0011
free energy = -0.102905884682E+11 energy without entropy= -0.102905884682E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 117) ---------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) : 0.1025179E+11 (-0.3021579E+08)
number of electron 1521.7247428 magnetization
augmentation part 454.8728484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4537
2.5011 2.0220 1.7360 1.3508 1.3508 0.7820 0.7820 0.6929 0.6929 0.5818
0.5818 0.4195 0.4195 0.3063 0.3063 0.4105 0.4105 0.4023 0.4023 0.2728
0.2728 0.2819 0.2265 0.2265 0.1931 0.1931 0.0804 0.1207 0.1207 0.0896
0.0896 0.1060 0.0513 0.0291 0.0291 0.0234 0.0234 0.0113 0.0008 0.0028
0.0066
free energy = -0.388008652543E+08 energy without entropy= -0.388008652982E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 118) ---------------------------------------
eigenvalue-minimisations : 7976
total energy-change (2. order) :-0.1854542E+10 (-0.1017018E+09)
number of electron 1556.4021775 magnetization
augmentation part 484.7650723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
2.5005 2.0919 1.7378 1.3556 1.3556 0.7234 0.7234 0.7653 0.7653 0.5886
0.5886 0.3752 0.3954 0.3954 0.4698 0.4698 0.4071 0.4071 0.2165 0.2165
0.2542 0.2542 0.2198 0.2198 0.2108 0.1738 0.1738 0.1197 0.0834 0.0834
0.0894 0.0894 0.0463 0.0463 0.0446 0.0446 0.0309 0.0112 0.0182 0.0025
0.0039 0.0014
free energy = -0.189334275075E+10 energy without entropy= -0.189334275078E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 119) ---------------------------------------
eigenvalue-minimisations : 7476
total energy-change (2. order) :-0.1958588E+10 (-0.1202465E+10)
number of electron 1515.8501687 magnetization
augmentation part 465.1129982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4427
2.5033 2.1074 1.6865 1.3216 1.3216 0.7988 0.7988 0.7315 0.7315 0.5885
0.5885 0.3687 0.4453 0.4453 0.4697 0.4697 0.3279 0.3279 0.4022 0.4022
0.1703 0.1703 0.2225 0.2225 0.2141 0.1815 0.1815 0.1474 0.1013 0.1020
0.1020 0.0731 0.0731 0.0639 0.0441 0.0292 0.0292 0.0230 0.0230 0.0121
0.0086 0.0030 0.0008
free energy = -0.385193059490E+10 energy without entropy= -0.385193059488E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 120) ---------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) : 0.1255722E+10 (-0.3676214E+09)
number of electron 1358.7338126 magnetization
augmentation part 439.6409833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4317
2.5027 2.0344 1.6403 1.3022 1.3022 0.7939 0.7939 0.7159 0.7159 0.5905
0.5905 0.4415 0.4415 0.3650 0.4460 0.4460 0.4122 0.4122 0.3443 0.3443
0.2225 0.2225 0.2227 0.2227 0.2148 0.1762 0.1762 0.1470 0.1002 0.0906
0.0906 0.0784 0.0784 0.0761 0.0761 0.0462 0.0264 0.0264 0.0237 0.0237
0.0110 0.0003 0.0021 0.0057
free energy = -0.259620901512E+10 energy without entropy= -0.259620901513E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 121) ---------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.1632776E+10 (-0.5818963E+09)
number of electron 1357.4216869 magnetization
augmentation part 455.4928055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3932
2.3541 1.9926 1.4850 0.9863 0.9863 0.6329 0.6329 0.3803 0.4245 0.4245
0.5319 0.5319 0.4480 0.4480 0.4566 0.3609 0.3609 0.2975 0.2975 0.1910
0.1910 0.1663 0.1663 0.1544 0.1544 0.1529 0.1048 0.1048 0.0506 0.0506
0.0577 0.0271 0.0271 0.0416 0.0207 0.0111 0.0124 0.0008 0.0044 0.0064
free energy = -0.422898487902E+10 energy without entropy= -0.422898487903E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 122) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) :-0.3168201E+11 (-0.1963212E+11)
number of electron 1301.4720020 magnetization
augmentation part 455.9038718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
2.3537 1.9925 1.5074 0.9871 0.9871 0.6542 0.6542 0.3799 0.4301 0.4301
0.5367 0.5367 0.4725 0.4725 0.3603 0.3603 0.4232 0.2481 0.2481 0.3179
0.3179 0.1395 0.1395 0.1973 0.1551 0.1551 0.1136 0.1136 0.0622 0.0622
0.0645 0.0645 0.0255 0.0255 0.0254 0.0254 0.0206 0.0165 0.0051 0.0051
0.0007
free energy = -0.359109905164E+11 energy without entropy= -0.359109905163E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 123) ---------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) : 0.1857927E+11 (-0.8256569E+10)
number of electron 1266.6942770 magnetization
augmentation part 465.5066613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3894
2.3537 1.9947 1.5162 0.9827 0.9827 0.6545 0.6545 0.3975 0.3959 0.3959
0.5187 0.5187 0.4926 0.4926 0.3578 0.3578 0.2869 0.2869 0.4124 0.3281
0.3281 0.1934 0.2183 0.2183 0.1860 0.1193 0.1193 0.0820 0.0820 0.0917
0.0917 0.0562 0.0562 0.0243 0.0243 0.0220 0.0165 0.0165 0.0102 0.0102
0.0047 0.0008
free energy = -0.173317185306E+11 energy without entropy= -0.173317185357E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 124) ---------------------------------------
eigenvalue-minimisations : 7480
total energy-change (2. order) :-0.1036338E+11 (-0.2700127E+10)
number of electron 1263.3870587 magnetization
augmentation part 474.6549483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3899
2.3535 1.9905 1.5121 0.9864 0.9864 0.6661 0.6661 0.4221 0.5272 0.5272
0.4996 0.4996 0.3984 0.3984 0.4353 0.3437 0.3437 0.3434 0.3434 0.2515
0.3259 0.3259 0.2473 0.2473 0.1638 0.1060 0.1060 0.1059 0.1059 0.0933
0.0933 0.0736 0.0544 0.0544 0.0333 0.0333 0.0428 0.0208 0.0149 0.0086
0.0086 0.0055 0.0007
free energy = -0.276950996884E+11 energy without entropy= -0.276950996878E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 125) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.5887443E+10 (-0.1718536E+11)
number of electron 1264.1829361 magnetization
augmentation part 484.9725168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
2.3537 1.9989 1.5035 0.9799 0.9799 0.6629 0.6629 0.4197 0.5313 0.5313
0.5021 0.5021 0.3969 0.3969 0.4519 0.3475 0.3475 0.3498 0.3498 0.2616
0.3167 0.3167 0.2658 0.2658 0.1642 0.1085 0.1085 0.1159 0.1159 0.1025
0.1025 0.0683 0.0683 0.0457 0.0457 0.0299 0.0299 0.0155 0.0155 0.0210
0.0132 0.0034 0.0034 0.0002
free energy = -0.335825422518E+11 energy without entropy= -0.335825422473E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 126) ---------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) : 0.2404117E+11 (-0.1086256E+06)
number of electron 1149.2643364 magnetization
augmentation part 448.0781954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3740
2.2766 1.9636 1.3328 1.1539 0.6269 0.6269 0.6268 0.6268 0.4057 0.4057
0.2940 0.2709 0.2898 0.2898 0.4001 0.4001 0.3880 0.3369 0.3369 0.2413
0.2413 0.2429 0.1460 0.1460 0.1573 0.1475 0.1475 0.0783 0.0700 0.0642
0.0642 0.0397 0.0397 0.0247 0.0194 0.0194 0.0107 0.0021 0.0046 0.0019
free energy = -0.954137568596E+10 energy without entropy= -0.954137568028E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 127) ---------------------------------------
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.3941378E+11 (-0.8599699E+08)
number of electron 1176.5933101 magnetization
augmentation part 457.1520190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
2.2795 1.9932 1.3414 1.1400 0.6922 0.6037 0.6037 0.5817 0.3366 0.3366
0.4798 0.4798 0.2954 0.2954 0.3961 0.3961 0.3857 0.3664 0.3664 0.3345
0.3345 0.2574 0.2574 0.2156 0.1400 0.1400 0.1219 0.1219 0.0670 0.0655
0.0655 0.0651 0.0430 0.0430 0.0162 0.0162 0.0146 0.0107 0.0089 0.0032
0.0011
free energy = -0.489551574883E+11 energy without entropy= -0.489551574836E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 128) ---------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) : 0.2987028E+10 (-0.2078098E+08)
number of electron 1197.5225214 magnetization
augmentation part 461.4239583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4012
2.2927 1.9674 1.3350 1.1852 0.9033 0.9033 0.8147 0.3381 0.3381 0.5327
0.5327 0.3084 0.3084 0.4891 0.3843 0.3843 0.4016 0.4016 0.3937 0.3250
0.3250 0.2865 0.2865 0.2961 0.1402 0.1402 0.1710 0.1108 0.1108 0.0683
0.0831 0.0632 0.0632 0.0480 0.0480 0.0159 0.0159 0.0148 0.0107 0.0087
0.0028 0.0012
free energy = -0.459681293222E+11 energy without entropy= -0.459681293126E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 129) ---------------------------------------
eigenvalue-minimisations : 7696
total energy-change (2. order) : 0.1188566E+11 (-0.2757085E+10)
number of electron 1083.7960736 magnetization
augmentation part 412.9334953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4253
2.3109 1.9888 1.5494 1.3322 1.1087 1.1087 0.9122 0.3165 0.3165 0.5394
0.5394 0.5604 0.2957 0.2957 0.3922 0.3922 0.4455 0.4455 0.3682 0.3682
0.4038 0.2873 0.2873 0.2988 0.2988 0.1436 0.1436 0.1893 0.1153 0.1153
0.0654 0.0697 0.0627 0.0627 0.0427 0.0427 0.0171 0.0171 0.0136 0.0106
0.0097 0.0012 0.0027
free energy = -0.340824719259E+11 energy without entropy= -0.340824719150E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 130) ---------------------------------------
eigenvalue-minimisations : 7688
total energy-change (2. order) :-0.5247314E+11 (-0.2892554E+11)
number of electron 1116.3793823 magnetization
augmentation part 428.3796933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4231
2.3165 1.9816 1.0824 1.0824 1.4205 1.2901 1.1283 0.3193 0.3193 0.5401
0.5401 0.5731 0.2633 0.4914 0.4914 0.3845 0.3845 0.4297 0.3806 0.3806
0.1938 0.1938 0.2808 0.2808 0.2827 0.2827 0.2714 0.2058 0.1514 0.1514
0.0799 0.0799 0.0602 0.0670 0.0670 0.0458 0.0304 0.0304 0.0200 0.0200
0.0119 0.0015 0.0029 0.0029
free energy = -0.865556094027E+11 energy without entropy= -0.865556093938E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 131) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.4387274E+10 (-0.4046483E+09)
number of electron 1073.4269648 magnetization
augmentation part 407.3848778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4344
2.2415 1.9270 1.3500 1.3500 1.3068 0.9729 0.9729 0.3876 0.3876 0.5369
0.5369 0.5177 0.2052 0.3032 0.3032 0.4023 0.4023 0.3683 0.3683 0.3231
0.3231 0.2878 0.2878 0.2361 0.1651 0.1651 0.1021 0.1527 0.1527 0.0440
0.0857 0.0508 0.0508 0.0133 0.0133 0.0009 0.0096 0.0096 0.0304 0.0304
free energy = -0.821683349734E+11 energy without entropy= -0.821683349626E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 132) ---------------------------------------
eigenvalue-minimisations : 7712
total energy-change (2. order) : 0.2580033E+11 (-0.3923068E+09)
number of electron 1173.3060119 magnetization
augmentation part 447.0275367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
2.4532 2.2304 1.5755 1.3187 1.3187 0.9723 0.9723 0.9014 0.3881 0.3881
0.5416 0.5416 0.5221 0.1859 0.2520 0.2520 0.3726 0.3726 0.3796 0.3796
0.3077 0.3077 0.3269 0.3269 0.2454 0.1791 0.1791 0.1037 0.1445 0.1445
0.0558 0.0853 0.0545 0.0545 0.0150 0.0150 0.0287 0.0287 0.0008 0.0098
0.0098
free energy = -0.563680034865E+11 energy without entropy= -0.563680034730E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 133) ---------------------------------------
eigenvalue-minimisations : 7976
total energy-change (2. order) : 0.3727784E+11 (-0.1138961E+10)
number of electron 1162.0163115 magnetization
augmentation part 429.3629210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
2.4209 2.1935 1.6599 1.3019 1.3019 0.9606 0.9606 0.8608 0.8608 0.3947
0.3947 0.5187 0.5187 0.5216 0.4373 0.4373 0.1852 0.3429 0.3429 0.3453
0.3453 0.3003 0.3003 0.2295 0.2295 0.2526 0.1891 0.1891 0.1041 0.1473
0.1473 0.0517 0.0849 0.0560 0.0560 0.0142 0.0142 0.0293 0.0293 0.0009
0.0094 0.0094
free energy = -0.190901615461E+11 energy without entropy= -0.190901615359E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 134) ---------------------------------------
eigenvalue-minimisations : 8176
total energy-change (2. order) :-0.7914819E+10 (-0.4427169E+09)
number of electron 1238.3659902 magnetization
augmentation part 472.2317722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4726
2.3143 2.2111 1.7211 1.3446 1.3446 0.9803 0.9803 0.8380 0.8380 0.4212
0.4212 0.5913 0.5913 0.5360 0.5360 0.3535 0.3535 0.3182 0.3182 0.3718
0.3718 0.3410 0.3410 0.1587 0.1587 0.2496 0.1748 0.1748 0.1721 0.1721
0.1398 0.1398 0.0891 0.0564 0.0564 0.0349 0.0337 0.0337 0.0097 0.0097
0.0016 0.0131 0.0031
free energy = -0.270049800787E+11 energy without entropy= -0.270049800748E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 135) ---------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.1034453E+11 (-0.1556546E+10)
number of electron 1191.8836136 magnetization
augmentation part 464.7907431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
2.3381 2.2102 1.7713 1.2959 1.2959 0.9543 0.9543 0.8972 0.8972 0.5593
0.5593 0.3941 0.3941 0.5464 0.5464 0.4284 0.4284 0.3274 0.3274 0.3786
0.3786 0.3600 0.3464 0.3464 0.2406 0.2406 0.1699 0.1496 0.2272 0.1458
0.1458 0.1443 0.1443 0.0809 0.0426 0.0581 0.0581 0.0346 0.0155 0.0155
0.0289 0.0025 0.0019 0.0118
free energy = -0.166604477795E+11 energy without entropy= -0.166604477733E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 136) ---------------------------------------
eigenvalue-minimisations : 7864
total energy-change (2. order) : 0.2141347E+10 (-0.1472552E+10)
number of electron 1270.4424798 magnetization
augmentation part 509.1989197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4735
2.2891 2.1455 1.6291 1.1571 1.1571 0.9438 0.9438 0.8954 0.8954 0.5592
0.5592 0.4247 0.4247 0.4300 0.4300 0.4331 0.4331 0.2876 0.2876 0.2467
0.2467 0.3375 0.3129 0.3129 0.1588 0.1588 0.1421 0.1421 0.1185 0.1018
0.1018 0.0494 0.0494 0.0521 0.0285 0.0285 0.0093 0.0093 0.0079 0.0015
free energy = -0.145191005269E+11 energy without entropy= -0.145191005207E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 137) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1459691E+11 (-0.4603296E+10)
number of electron 902.1756184 magnetization
augmentation part 360.1406703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
2.5050 2.0647 1.8402 1.1620 1.1620 0.9519 0.9519 0.8951 0.8951 0.5532
0.5532 0.6011 0.2741 0.2741 0.2432 0.3863 0.3863 0.4638 0.4638 0.4151
0.4151 0.2537 0.2537 0.3518 0.2955 0.2955 0.1230 0.1526 0.1526 0.1201
0.0822 0.0822 0.0812 0.0434 0.0289 0.0289 0.0186 0.0186 0.0093 0.0032
0.0011
free energy = -0.291160100342E+11 energy without entropy= -0.291160100255E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 138) ---------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.3633353E+11 (-0.1617508E+09)
number of electron 1254.4116979 magnetization
augmentation part 501.5413990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4978
2.4074 2.0947 1.8747 1.1028 1.1028 1.0956 1.0956 1.0355 1.0355 0.6338
0.6338 0.5871 0.4055 0.4055 0.4712 0.4712 0.4399 0.4399 0.2503 0.2344
0.2344 0.4414 0.2433 0.2433 0.3386 0.3386 0.1613 0.2566 0.1519 0.1519
0.1188 0.0906 0.0906 0.0731 0.0477 0.0287 0.0287 0.0180 0.0180 0.0077
0.0077 0.0011
free energy = -0.654495448685E+11 energy without entropy= -0.654495448580E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 139) ---------------------------------------
eigenvalue-minimisations : 7656
total energy-change (2. order) : 0.2942607E+11 (-0.2811282E+10)
number of electron 1184.0656557 magnetization
augmentation part 469.3645873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5297
2.3821 2.0957 1.8764 1.5285 1.5285 1.0712 1.0712 1.0501 1.0501 0.7947
0.7947 0.5538 0.5538 0.6051 0.6051 0.4045 0.4045 0.2460 0.2460 0.4100
0.4100 0.4331 0.2010 0.2010 0.2377 0.2377 0.3543 0.3012 0.3012 0.1544
0.1544 0.1188 0.0895 0.0895 0.0687 0.0326 0.0222 0.0222 0.0012 0.0078
0.0078 0.0285 0.0285
free energy = -0.360234722905E+11 energy without entropy= -0.360234722792E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 140) ---------------------------------------
eigenvalue-minimisations : 7672
total energy-change (2. order) :-0.1379664E+11 (-0.1626091E+11)
number of electron 1221.1014472 magnetization
augmentation part 481.5554324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
2.3004 1.9480 1.9480 2.0887 1.9213 1.1316 1.1316 0.9708 0.9708 0.8333
0.8333 0.5878 0.5878 0.5974 0.5528 0.5528 0.2953 0.4103 0.4103 0.4228
0.4228 0.2288 0.4323 0.2009 0.2009 0.2356 0.2356 0.3395 0.3395 0.2657
0.1415 0.1415 0.1174 0.0935 0.0935 0.0672 0.0310 0.0310 0.0285 0.0285
0.0157 0.0084 0.0084 0.0011
free energy = -0.498201099241E+11 energy without entropy= -0.498201099104E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 141) ---------------------------------------
eigenvalue-minimisations : 7784
total energy-change (2. order) : 0.3415039E+11 (-0.1637392E+09)
number of electron 1278.3003004 magnetization
augmentation part 507.9877134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
2.3250 1.9290 1.9290 1.5861 1.0854 1.0854 0.9085 0.9085 0.9837 0.8790
0.7103 0.7103 0.3486 0.6904 0.4754 0.4754 0.2402 0.5227 0.4884 0.4884
0.3009 0.3009 0.3741 0.2938 0.2938 0.3121 0.1382 0.1382 0.1496 0.1496
0.1102 0.0954 0.0807 0.0236 0.0236 0.0348 0.0348 0.0294 0.0015 0.0021
free energy = -0.156697187626E+11 energy without entropy= -0.156697187496E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 142) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.2111670E+11 (-0.6046498E+09)
number of electron 1134.1019078 magnetization
augmentation part 438.6884703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
2.3238 2.1803 2.1803 1.2294 1.2294 1.2511 0.4681 0.8773 0.8773 0.9263
0.9263 0.7186 0.7186 0.7722 0.7722 0.5269 0.5269 0.5226 0.4784 0.4784
0.2133 0.3924 0.2618 0.2618 0.2907 0.2907 0.3002 0.1284 0.1284 0.1417
0.1417 0.0280 0.0280 0.1047 0.1047 0.0016 0.0020 0.0401 0.0401 0.0303
0.0636
free energy = -0.367864190626E+11 energy without entropy= -0.367864190513E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 143) ---------------------------------------
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.4492573E+11 (-0.9755769E+09)
number of electron 1161.3655108 magnetization
augmentation part 467.1204447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
2.2845 2.2009 2.2009 1.9613 1.2947 1.2947 0.9778 0.9778 0.8541 0.8541
0.6796 0.6796 0.7219 0.7219 0.3391 0.5802 0.5802 0.5014 0.5014 0.4428
0.4428 0.2037 0.4011 0.2526 0.2526 0.2909 0.2909 0.1540 0.1540 0.2655
0.1717 0.1717 0.1163 0.0973 0.0268 0.0268 0.0703 0.0364 0.0364 0.0302
0.0013 0.0022
free energy = -0.817121504558E+11 energy without entropy= -0.817121504486E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 144) ---------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) : 0.7374897E+11 (-0.1978954E+09)
number of electron 1291.4572156 magnetization
augmentation part 541.2165917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5764
2.2791 2.2791 2.0306 2.0306 1.3448 1.3448 0.9587 0.9587 0.6979 0.6979
0.8564 0.8564 0.7251 0.7251 0.3985 0.3985 0.6180 0.6180 0.5008 0.5008
0.4857 0.4857 0.2194 0.4298 0.2489 0.2489 0.2887 0.2887 0.2633 0.1143
0.1143 0.1577 0.1577 0.1266 0.0290 0.0290 0.0013 0.0022 0.0378 0.0378
0.0308 0.0936 0.0740
free energy = -0.796318229509E+10 energy without entropy= -0.796318228876E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 145) ---------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) :-0.8362097E+11 (-0.2706598E+09)
number of electron 1098.7774476 magnetization
augmentation part 470.9973189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.3374 2.3374 2.1291 1.7284 1.7284 0.5545 1.0250 1.0250 1.0003 0.9185
0.9185 0.6947 0.6947 0.7558 0.7558 0.6115 0.6115 0.4236 0.4236 0.4984
0.4984 0.2092 0.2643 0.2643 0.4092 0.3469 0.3469 0.1566 0.1566 0.2709
0.2709 0.2702 0.1485 0.1485 0.0376 0.0915 0.0915 0.0414 0.0414 0.0680
0.0311 0.0029 0.0032 0.0007
free energy = -0.915841518440E+11 energy without entropy= -0.915841518405E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 146) ---------------------------------------
eigenvalue-minimisations : 7824
total energy-change (2. order) : 0.6684819E+11 (-0.6042094E+10)
number of electron 1259.2142954 magnetization
augmentation part 536.6941540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.4536 2.2640 2.1477 1.7252 1.5875 1.0480 1.0480 1.0083 1.0083 0.6531
0.6531 0.6322 0.6322 0.7509 0.3921 0.3921 0.6345 0.6345 0.5184 0.5184
0.4474 0.4474 0.3748 0.1537 0.2389 0.2389 0.2703 0.1963 0.1963 0.0971
0.0971 0.0975 0.0975 0.0735 0.0304 0.0493 0.0201 0.0201 0.0035 0.0001
free energy = -0.247359667562E+11 energy without entropy= -0.247359667492E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 147) ---------------------------------------
eigenvalue-minimisations : 7816
total energy-change (2. order) :-0.2870750E+11 (-0.1789411E+11)
number of electron 1099.5720837 magnetization
augmentation part 474.7786442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.4934 2.3508 2.3508 1.8529 1.8529 1.4580 1.0549 1.0549 0.9533 0.7332
0.7332 0.7590 0.7055 0.7055 0.6372 0.6372 0.4860 0.4860 0.2860 0.2860
0.4705 0.4705 0.4416 0.1432 0.1432 0.1344 0.3488 0.2833 0.2163 0.2163
0.2185 0.2185 0.1000 0.1000 0.0388 0.0853 0.0615 0.0272 0.0272 0.0032
0.0002
free energy = -0.534434659009E+11 energy without entropy= -0.534434658838E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 148) ---------------------------------------
eigenvalue-minimisations : 8248
total energy-change (2. order) :-0.1138137E+12 (-0.1849558E+11)
number of electron 1037.2977580 magnetization
augmentation part 376.1934286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
2.4914 2.3463 2.3463 1.8710 1.8710 1.4356 1.0560 1.0560 0.7280 0.7280
0.9109 0.7393 0.7242 0.7242 0.6372 0.6372 0.4898 0.4898 0.2937 0.2937
0.4719 0.4719 0.4412 0.1349 0.1400 0.1400 0.3496 0.2216 0.2216 0.2844
0.2174 0.2174 0.0970 0.0970 0.0394 0.0856 0.0598 0.0276 0.0276 0.0034
0.0013 0.0005
free energy = -0.167257177816E+12 energy without entropy= -0.167257177823E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 149) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.1640483E+12 (-0.6210210E+09)
number of electron 1283.4597824 magnetization
augmentation part 525.6165989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
2.5245 2.4279 2.3230 2.0371 1.9249 1.2360 1.2360 0.9606 0.9606 0.7010
0.7010 0.7966 0.7966 0.7142 0.6839 0.6839 0.4093 0.4093 0.3318 0.3318
0.4908 0.4908 0.4281 0.4281 0.1517 0.1517 0.2463 0.2463 0.3382 0.3076
0.2256 0.2256 0.1262 0.0862 0.0862 0.0505 0.0682 0.0267 0.0343 0.0109
0.0080 0.0009 0.0003
free energy = -0.320887678600E+10 energy without entropy= -0.320887679727E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 150) ---------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.4566389E+11 (-0.4794527E+11)
number of electron 1337.1357583 magnetization
augmentation part 555.5874214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
2.4821 2.4821 2.3191 1.9237 1.8146 1.8146 1.3041 1.0390 0.8878 0.8878
0.6822 0.6822 0.5212 0.5212 0.3915 0.3915 0.7685 0.7049 0.6573 0.6573
0.5671 0.5671 0.4635 0.4635 0.4243 0.1704 0.1398 0.1398 0.3584 0.2496
0.2496 0.2577 0.2129 0.2129 0.0949 0.0949 0.0912 0.0599 0.0300 0.0243
0.0243 0.0035 0.0009 0.0003
free energy = -0.488727715000E+11 energy without entropy= -0.488727714897E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 151) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.1248498E+12 (-0.8797478E+11)
number of electron 1279.3156847 magnetization
augmentation part 513.0814137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.5826 2.4638 2.3435 2.0469 2.0469 1.4742 1.0888 1.0888 1.1143 1.1143
0.8744 0.7661 0.7661 0.2939 0.2939 0.2325 0.6130 0.6130 0.6198 0.4477
0.4477 0.5022 0.5022 0.4827 0.2419 0.2419 0.4174 0.2916 0.2267 0.2267
0.0979 0.0979 0.1315 0.0749 0.0309 0.0111 0.0008 0.0003 0.0289 0.0289
free energy = -0.173722557358E+12 energy without entropy= -0.173722557354E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 152) ---------------------------------------
eigenvalue-minimisations : 6936
total energy-change (2. order) :-0.1395181E+12 (-0.2817292E+10)
number of electron 1235.0983569 magnetization
augmentation part 493.8814032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.6085 2.5740 2.3685 2.1240 2.1240 1.4291 1.4291 1.1100 1.1100 1.1053
1.1053 0.8710 0.7342 0.7342 0.2774 0.2774 0.2259 0.6318 0.6318 0.4534
0.4534 0.6103 0.5167 0.4734 0.4734 0.2543 0.2543 0.4163 0.2927 0.2325
0.2325 0.1039 0.1039 0.1370 0.0664 0.0336 0.0117 0.0003 0.0008 0.0272
0.0272
free energy = -0.313240638877E+12 energy without entropy= -0.313240638876E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 153) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) :-0.7932079E+12 (-0.1239195E+12)
number of electron 1108.7053473 magnetization
augmentation part 412.8884754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
2.6160 2.5437 2.3474 2.0896 2.0896 1.6683 1.6683 1.3464 1.2153 1.0012
1.0012 0.8134 0.8134 0.7432 0.7432 0.2808 0.2808 0.2273 0.6487 0.5628
0.5628 0.4138 0.4138 0.5497 0.4883 0.4883 0.2563 0.2563 0.3100 0.3100
0.2157 0.2157 0.1113 0.1113 0.1710 0.0335 0.0692 0.0107 0.0008 0.0003
0.0295 0.0295
free energy = -0.110644855856E+13 energy without entropy= -0.110644855856E+13
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 154) ---------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) : 0.5051592E+12 (-0.1629463E+10)
number of electron 1076.5823759 magnetization
augmentation part 462.6626944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
2.5751 2.5664 2.5664 2.2020 2.2020 1.9861 1.5184 1.0909 1.0909 1.1624
1.1624 0.7452 0.7452 0.7793 0.7793 0.2945 0.2945 0.2304 0.5002 0.5002
0.5870 0.5870 0.5935 0.2205 0.2205 0.5313 0.4656 0.4656 0.4267 0.4267
0.1987 0.1987 0.2263 0.2263 0.0960 0.0960 0.0336 0.0703 0.0096 0.0008
0.0003 0.0286 0.0286
free energy = -0.601289375434E+12 energy without entropy= -0.601289375446E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 155) ---------------------------------------
eigenvalue-minimisations : 6440
total energy-change (2. order) : 0.2491055E+12 (-0.3124182E+12)
number of electron 1336.1838274 magnetization
augmentation part 520.1765088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
2.5793 2.5793 2.5652 2.2099 2.2099 1.9957 1.5267 1.1092 1.1092 1.1626
1.1626 0.7531 0.7531 0.7971 0.7971 0.5489 0.5489 0.3018 0.3018 0.2713
0.6767 0.5923 0.5923 0.4475 0.4475 0.5147 0.4755 0.2202 0.2202 0.3009
0.3009 0.2868 0.1821 0.1821 0.1483 0.1483 0.0853 0.0691 0.0294 0.0294
0.0294 0.0126 0.0004 0.0008
free energy = -0.352183895612E+12 energy without entropy= -0.352183895619E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 156) ---------------------------------------
eigenvalue-minimisations : 7760
total energy-change (2. order) : 0.2186859E+11 (-0.3354331E+11)
number of electron 1035.9754752 magnetization
augmentation part 446.3905904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.6129 2.5127 2.5127 2.2673 2.1727 2.1727 1.5396 1.5396 1.0572 1.0572
0.8869 0.8869 0.6818 0.6818 0.6506 0.4432 0.4432 0.4858 0.4858 0.5362
0.5362 0.5414 0.4355 0.4132 0.4132 0.1867 0.1613 0.1613 0.2689 0.2406
0.2406 0.1201 0.1201 0.0820 0.0389 0.0389 0.0284 0.0300 0.0300 0.0009
free energy = -0.330315302576E+12 energy without entropy= -0.330315302584E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 157) ---------------------------------------
eigenvalue-minimisations : 7640
total energy-change (2. order) :-0.1010168E+13 (-0.1089499E+13)
number of electron 1166.5496701 magnetization
augmentation part 513.5846302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7726
2.6307 2.4958 2.4958 2.4179 2.2432 2.1565 2.1565 1.5296 1.2693 1.0162
1.0162 0.8547 0.7829 0.7829 0.6963 0.6963 0.6011 0.6011 0.4576 0.4576
0.1908 0.1908 0.1669 0.1669 0.3576 0.3576 0.5032 0.4370 0.4370 0.3801
0.2749 0.2297 0.2297 0.1062 0.1062 0.0205 0.0205 0.0009 0.0316 0.0316
0.0792
free energy = -0.134048285237E+13 energy without entropy= -0.134048285237E+13
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 158) ---------------------------------------
eigenvalue-minimisations : 7688
total energy-change (2. order) : 0.1066548E+13 (-0.6193825E+11)
number of electron 1012.6672355 magnetization
augmentation part 438.6291612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7791
2.6395 2.5746 2.5746 2.4382 2.2144 2.2144 2.2223 1.8087 1.4539 1.0179
1.0179 0.7881 0.7625 0.7625 0.7239 0.7239 0.5796 0.5796 0.4677 0.4677
0.5130 0.5130 0.4604 0.4604 0.3911 0.3061 0.3061 0.1728 0.1350 0.1350
0.1917 0.1917 0.2873 0.1721 0.1721 0.0527 0.0527 0.0278 0.0009 0.0327
0.0327 0.0811
free energy = -0.273935113191E+12 energy without entropy= -0.273935113186E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 159) ---------------------------------------
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.2722910E+12 (-0.1243394E+10)
number of electron 1867.0292121 magnetization
augmentation part 167.6174193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7632
2.6473 2.5860 2.5860 2.4385 2.2342 2.2342 2.2109 1.8070 1.4549 1.0171
1.0171 0.7861 0.7670 0.7670 0.7115 0.7115 0.5705 0.5705 0.4668 0.4668
0.5180 0.5180 0.4712 0.4712 0.1867 0.3860 0.2934 0.2934 0.2818 0.2115
0.2115 0.1559 0.1559 0.1493 0.1493 0.0874 0.0831 0.0342 0.0342 0.0228
0.0228 0.0296 0.0009
free energy = -0.164414406331E+10 energy without entropy= -0.164414406334E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 160) ---------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.1408928E+11 (-0.1533263E+11)
number of electron 1569.3608624 magnetization
augmentation part 206.7031593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.5893 2.5893 2.5775 2.3337 2.3337 2.2403 2.2403 1.8345 1.4512 1.0162
1.0162 0.7672 0.7544 0.7544 0.7185 0.7185 0.4803 0.4803 0.5571 0.5571
0.5132 0.5132 0.5159 0.5159 0.2010 0.2332 0.2332 0.4146 0.3228 0.3077
0.3077 0.2116 0.2116 0.0997 0.1039 0.1039 0.1243 0.0353 0.0353 0.0308
0.0152 0.0152 0.0038 0.0008
free energy = -0.157334270607E+11 energy without entropy= -0.157334270607E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 161) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.9021475E+10 (-0.3935964E+08)
number of electron 1512.5821454 magnetization
augmentation part 273.0979672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
2.6477 2.5648 2.5383 2.4474 2.4474 2.3667 2.1917 1.7024 1.3765 1.0783
0.9136 0.9136 0.7471 0.7471 0.4625 0.4625 0.5917 0.5917 0.5357 0.5357
0.4418 0.4418 0.1937 0.1937 0.3998 0.3998 0.3839 0.3063 0.3063 0.1881
0.1881 0.0415 0.0805 0.0546 0.0345 0.0096 0.0048 0.0048 0.0008 0.0019
free energy = -0.671195218822E+10 energy without entropy= -0.671195218819E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 162) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) :-0.8073289E+09 (-0.5670061E+10)
number of electron 1438.6800053 magnetization
augmentation part 333.0771750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
2.5744 2.5744 2.5340 2.5340 2.3989 2.3989 2.2033 1.8058 1.3788 0.8907
0.8907 0.8651 0.8651 0.7536 0.7536 0.4558 0.4558 0.5355 0.5355 0.5814
0.5814 0.3837 0.3837 0.4937 0.4323 0.3765 0.3765 0.2184 0.2184 0.2915
0.1178 0.1178 0.0917 0.0319 0.0495 0.0495 0.0164 0.0048 0.0048 0.0013
0.0008
free energy = -0.751928106552E+10 energy without entropy= -0.751928106548E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 163) ---------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.1149422E+12 (-0.5925063E+11)
number of electron 1539.6292993 magnetization
augmentation part 330.7356526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.5840 2.5840 2.5235 2.5235 2.3757 2.3757 2.2400 1.8052 1.3690 0.9582
0.9582 0.8633 0.8633 0.7263 0.7263 0.4533 0.4533 0.5431 0.5431 0.5899
0.5899 0.4892 0.4479 0.3797 0.3797 0.3312 0.3312 0.1690 0.1690 0.3020
0.2210 0.2210 0.0797 0.0688 0.0688 0.0234 0.0162 0.0056 0.0056 0.0069
0.0007 0.0012
free energy = -0.122461500134E+12 energy without entropy= -0.122461500134E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 164) ---------------------------------------
eigenvalue-minimisations : 7016
total energy-change (2. order) : 0.1156168E+12 (-0.6590505E+06)
number of electron 1387.6733264 magnetization
augmentation part 387.8334292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7594
2.5686 2.5686 2.5064 2.5064 2.4064 2.4064 2.1722 1.7122 1.4830 1.1326
0.9537 0.9537 0.7796 0.7796 0.7257 0.4536 0.4536 0.5671 0.5671 0.5219
0.5219 0.2076 0.2076 0.5007 0.4497 0.3806 0.3806 0.3073 0.3073 0.3367
0.2112 0.2112 0.0852 0.0740 0.0740 0.0676 0.0676 0.0261 0.0069 0.0048
0.0048 0.0022 0.0008
free energy = -0.684468557191E+10 energy without entropy= -0.684468557187E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 165) ---------------------------------------
eigenvalue-minimisations : 6840
total energy-change (2. order) :-0.3120113E+11 (-0.2187511E+11)
number of electron 1285.6220783 magnetization
augmentation part 384.6166349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.5662 2.5662 2.4520 2.4520 2.4482 2.4482 2.2477 1.5878 1.5878 1.1857
0.9449 0.9449 0.8058 0.8058 0.6878 0.4582 0.4582 0.5769 0.5660 0.5660
0.5124 0.5124 0.1700 0.2124 0.2124 0.4411 0.3822 0.3822 0.2730 0.2730
0.2931 0.2931 0.2963 0.1512 0.0352 0.0352 0.0766 0.0628 0.0458 0.0095
0.0039 0.0039 0.0009 0.0001
free energy = -0.380458147254E+11 energy without entropy= -0.380458147254E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 166) ---------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) : 0.2127396E+11 (-0.5169970E+09)
number of electron 1374.4727857 magnetization
augmentation part 430.4105741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
2.5998 2.5998 2.5610 2.4945 2.3656 2.2721 2.1125 1.5458 1.5458 1.0609
0.9171 0.7486 0.7486 0.6745 0.6745 0.5311 0.5311 0.4031 0.4031 0.1661
0.1661 0.5811 0.3484 0.3484 0.4761 0.4554 0.3481 0.3481 0.3481 0.1699
0.1699 0.1665 0.0387 0.0582 0.0397 0.0029 0.0029 0.0009 0.0009 0.0017
free energy = -0.167718525939E+11 energy without entropy= -0.167718525939E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 167) ---------------------------------------
eigenvalue-minimisations : 7312
total energy-change (2. order) :-0.3138543E+10 (-0.1722573E+10)
number of electron 1149.0306944 magnetization
augmentation part 360.3519057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
2.6074 2.6074 2.5610 2.4923 2.3770 2.2489 2.1267 1.5366 1.5366 1.0510
0.9109 0.7448 0.7448 0.1886 0.1886 0.4120 0.4120 0.7238 0.6408 0.6408
0.4973 0.4973 0.4113 0.4113 0.2222 0.2222 0.4846 0.4550 0.3512 0.3512
0.3402 0.1773 0.0443 0.0565 0.0498 0.0305 0.0040 0.0008 0.0022 0.0022
0.0010
free energy = -0.199103957019E+11 energy without entropy= -0.199103957020E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 168) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.8889676E+11 (-0.4294947E+10)
number of electron 1152.9384294 magnetization
augmentation part 359.2279562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.6148 2.6148 2.5571 2.4968 2.3845 2.2503 2.1391 1.5381 1.5381 1.0779
0.2518 0.2518 0.7446 0.7446 0.8488 0.4161 0.4161 0.6947 0.6947 0.6516
0.5040 0.5040 0.4075 0.4075 0.1997 0.1997 0.4863 0.4505 0.4018 0.3260
0.3260 0.1331 0.1331 0.0445 0.0565 0.0336 0.0110 0.0007 0.0007 0.0033
0.0013 0.0023
free energy = -0.108807153803E+12 energy without entropy= -0.108807153803E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 169) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.3380136E+11 (-0.7496575E+10)
number of electron 1211.4896867 magnetization
augmentation part 392.1478218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.5949 2.5949 2.5440 2.4922 2.3842 2.3130 2.1350 1.5424 1.5424 1.0433
0.7751 0.7751 0.8396 0.2607 0.2607 0.7311 0.7311 0.3765 0.3765 0.6024
0.5188 0.5188 0.5197 0.4129 0.4129 0.4340 0.4340 0.3219 0.3219 0.3214
0.3214 0.1075 0.1075 0.0575 0.0546 0.0546 0.0342 0.0066 0.0033 0.0015
0.0010 0.0010 0.0007
free energy = -0.750057898508E+11 energy without entropy= -0.750057898507E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 170) ---------------------------------------
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.1130576E+11 (-0.6144717E+10)
number of electron 1301.1785008 magnetization
augmentation part 441.9094345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7274
2.6051 2.6051 2.5444 2.4944 2.3842 2.3275 2.1438 1.5280 1.5280 1.0236
0.8340 0.7638 0.7638 0.7509 0.7509 0.2713 0.2713 0.6111 0.4006 0.4006
0.5084 0.5084 0.3033 0.3033 0.4209 0.4209 0.4449 0.4449 0.4484 0.3421
0.3421 0.1398 0.1398 0.0547 0.0632 0.0632 0.0316 0.0105 0.0048 0.0048
0.0007 0.0007 0.0011 0.0029
free energy = -0.637000291786E+11 energy without entropy= -0.637000291786E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 171) ---------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) :-0.4483317E+10 (-0.1653702E+11)
number of electron 1172.3168516 magnetization
augmentation part 396.8862281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.4083 2.4083 2.5615 2.5378 2.5378 2.1975 2.1016 1.6923 1.1481 0.8827
0.4427 0.4427 0.6999 0.6999 0.6001 0.6001 0.6368 0.2739 0.2739 0.4974
0.4735 0.4735 0.3105 0.3105 0.1822 0.1822 0.2104 0.2104 0.1048 0.1048
0.0401 0.0401 0.0369 0.0144 0.0144 0.0054 0.0010 0.0029 0.0029 0.0009
free energy = -0.681833460815E+11 energy without entropy= -0.681833460815E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 172) ---------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) : 0.2950371E+11 (-0.2578528E+10)
number of electron 1106.2514987 magnetization
augmentation part 407.6333087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.6019 2.5599 2.4977 2.4272 2.4272 2.1668 2.1668 1.8753 1.1158 0.8037
0.8037 0.8068 0.4354 0.4354 0.6389 0.5375 0.5375 0.5094 0.5094 0.4815
0.4815 0.2732 0.2732 0.3140 0.3140 0.2349 0.1528 0.1528 0.1983 0.0821
0.0821 0.0603 0.0369 0.0369 0.0309 0.0183 0.0041 0.0012 0.0019 0.0019
0.0007
free energy = -0.386796393664E+11 energy without entropy= -0.386796393664E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 173) ---------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.1467807E+12 (-0.1144398E+12)
number of electron 1044.0136044 magnetization
augmentation part 402.7116192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
2.6252 2.5750 2.4997 2.4255 2.4255 2.1407 2.1407 1.9586 1.0778 1.0778
0.8794 0.6412 0.6412 0.6524 0.6524 0.4150 0.4150 0.5694 0.5694 0.2769
0.2769 0.4396 0.4396 0.3627 0.3101 0.3101 0.2577 0.1678 0.1678 0.1976
0.0988 0.0988 0.0519 0.0316 0.0316 0.0227 0.0227 0.0042 0.0011 0.0024
0.0024 0.0008
free energy = -0.185460317113E+12 energy without entropy= -0.185460317113E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 174) ---------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.8102227E+11 (-0.4154505E+10)
number of electron 1182.8000786 magnetization
augmentation part 457.8156323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
2.6162 2.5725 2.5029 2.5029 2.3579 2.2273 2.2273 2.0534 1.0511 0.9688
0.9688 0.8239 0.7053 0.7053 0.4468 0.4468 0.2680 0.2680 0.6527 0.5662
0.5662 0.4696 0.4696 0.4145 0.3107 0.3107 0.3272 0.1785 0.1785 0.2258
0.2605 0.0824 0.0824 0.0559 0.0413 0.0413 0.0247 0.0218 0.0039 0.0011
0.0020 0.0020 0.0007
free energy = -0.104438052104E+12 energy without entropy= -0.104438052104E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 175) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.5183669E+11 (-0.1381570E+12)
number of electron 1349.4326379 magnetization
augmentation part 514.8357870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.6140 2.5550 2.5550 2.4466 2.4466 2.2289 2.2289 2.0341 1.0315 1.0315
1.0125 0.8403 0.8403 0.4712 0.4712 0.6340 0.6340 0.6196 0.6196 0.2395
0.2395 0.4827 0.4827 0.4828 0.3917 0.3917 0.3171 0.3171 0.1643 0.1643
0.2585 0.1536 0.1536 0.0455 0.0455 0.0803 0.0654 0.0111 0.0111 0.0103
0.0046 0.0008 0.0022 0.0009
free energy = -0.156274745870E+12 energy without entropy= -0.156274745870E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 176) ---------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) : 0.3985380E+11 (-0.1379245E+09)
number of electron 969.9420568 magnetization
augmentation part 436.4629463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6875
2.5552 2.5552 2.4260 2.4260 2.2136 2.0348 1.7703 1.2484 1.2484 0.8626
0.8039 0.8039 0.7404 0.7404 0.5411 0.5411 0.4006 0.4006 0.2548 0.2548
0.4639 0.3656 0.3656 0.3198 0.3198 0.1723 0.1371 0.1371 0.1032 0.1032
0.0557 0.0557 0.0312 0.0157 0.0114 0.0114 0.0039 0.0016 0.0009 0.0010
free energy = -0.116420948124E+12 energy without entropy= -0.116420948125E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 177) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.9121408E+11 (-0.2343078E+11)
number of electron 1476.1516757 magnetization
augmentation part 517.4910793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
2.5612 2.5444 2.3733 2.3733 2.2010 1.9902 1.8039 1.2784 1.2784 0.8608
0.7899 0.7899 0.7456 0.7456 0.5515 0.5515 0.4652 0.4652 0.2389 0.2389
0.3739 0.3739 0.4009 0.3035 0.3035 0.1761 0.1761 0.1721 0.1197 0.1197
0.0757 0.0757 0.0384 0.0231 0.0140 0.0119 0.0037 0.0037 0.0021 0.0009
0.0012
free energy = -0.252068647371E+11 energy without entropy= -0.252068647372E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 178) ---------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.2536499E+12 (-0.2648150E+12)
number of electron 1801.3003929 magnetization
augmentation part 433.3960121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.5507 2.5507 2.3858 2.3858 2.2375 1.9926 1.7905 1.3077 1.3077 0.8720
0.7391 0.7391 0.7647 0.7647 0.5426 0.5426 0.5008 0.5008 0.2628 0.2628
0.4059 0.3347 0.3347 0.3033 0.3033 0.2005 0.2005 0.1611 0.1611 0.2061
0.0790 0.0790 0.0617 0.0617 0.0315 0.0197 0.0088 0.0088 0.0050 0.0015
0.0009 0.0011
free energy = -0.278856794670E+12 energy without entropy= -0.278856794670E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 179) ---------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) : 0.2785677E+12 (-0.2068525E+06)
number of electron 1392.1806739 magnetization
augmentation part 485.3695756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
2.5457 2.5457 2.3889 2.3889 2.2315 1.9926 1.7932 1.2374 1.1793 1.1793
0.8482 0.7434 0.7434 0.6599 0.6043 0.5417 0.5417 0.5070 0.5070 0.4098
0.4098 0.3612 0.3204 0.3204 0.2641 0.2641 0.2041 0.1370 0.1370 0.1175
0.1175 0.0688 0.0688 0.0659 0.0659 0.0425 0.0137 0.0099 0.0099 0.0060
0.0015 0.0009 0.0011
free energy = -0.289112686488E+09 energy without entropy= -0.289112686507E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 180) ---------------------------------------
eigenvalue-minimisations : 6276
total energy-change (2. order) :-0.1132695E+11 (-0.1483680E+10)
number of electron 1375.7224520 magnetization
augmentation part 443.2665094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
2.5406 2.5406 2.4146 2.4146 1.9900 1.9900 1.8311 1.1854 1.1854 1.0769
0.7845 0.7845 0.7694 0.7694 0.7761 0.7761 0.2497 0.5735 0.5735 0.3966
0.3966 0.4167 0.4167 0.3981 0.2827 0.2827 0.3269 0.3269 0.1819 0.1161
0.1161 0.0672 0.0835 0.0835 0.0585 0.0585 0.0414 0.0133 0.0090 0.0090
0.0066 0.0015 0.0009 0.0011
free energy = -0.116160619233E+11 energy without entropy= -0.116160619233E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 181) ---------------------------------------
eigenvalue-minimisations : 7456
total energy-change (2. order) :-0.2674214E+10 (-0.9363680E+10)
number of electron 1181.8557433 magnetization
augmentation part 454.5157763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.5399 2.5399 2.1566 2.1566 1.7321 1.7321 1.3854 0.8515 0.8515 0.9942
0.7633 0.7633 0.5915 0.5915 0.6609 0.6609 0.4549 0.4549 0.2483 0.3242
0.3242 0.3336 0.3336 0.2075 0.2075 0.1783 0.1783 0.0846 0.0846 0.0637
0.0281 0.0281 0.0360 0.0360 0.0053 0.0053 0.0039 0.0021 0.0011 0.0009
free energy = -0.142902756429E+11 energy without entropy= -0.142902756428E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 182) ---------------------------------------
eigenvalue-minimisations : 7476
total energy-change (2. order) : 0.4414946E+10 (-0.9773154E+10)
number of electron 1846.8791627 magnetization
augmentation part 262.1127619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
2.5415 2.5415 2.1518 2.1518 1.7309 1.7309 1.3809 0.9827 0.8435 0.8435
0.7721 0.7721 0.6600 0.6600 0.5929 0.5929 0.4537 0.4537 0.2477 0.3243
0.3243 0.3328 0.3328 0.2084 0.2084 0.1754 0.1754 0.0837 0.0837 0.0648
0.0355 0.0355 0.0276 0.0276 0.0054 0.0043 0.0043 0.0023 0.0023 0.0009
0.0010
free energy = -0.987532946742E+10 energy without entropy= -0.987532946742E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 183) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.9040070E+10 (-0.5196939E+06)
number of electron 1270.9324343 magnetization
augmentation part 474.8418679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5896
2.5401 2.5401 2.1583 2.1583 1.8541 1.6373 1.3846 1.0336 0.8028 0.8028
0.8171 0.8171 0.6604 0.6604 0.5875 0.5875 0.2441 0.4199 0.4071 0.4071
0.3671 0.3671 0.2627 0.1845 0.1845 0.1958 0.1958 0.0939 0.0939 0.0677
0.0677 0.0515 0.0450 0.0248 0.0248 0.0046 0.0037 0.0037 0.0016 0.0008
0.0007 0.0014
free energy = -0.835259637870E+09 energy without entropy= -0.835259637849E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 184) ---------------------------------------
eigenvalue-minimisations : 8032
total energy-change (2. order) :-0.2453333E+11 (-0.1561269E+10)
number of electron 1258.9375805 magnetization
augmentation part 449.9140387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5845
2.5480 2.5480 2.2011 2.1557 1.9012 1.6373 1.3563 0.9241 0.9241 0.9028
0.9028 0.6724 0.6724 0.7031 0.5664 0.5664 0.4857 0.4186 0.4186 0.2710
0.2710 0.2912 0.2912 0.3103 0.1794 0.1794 0.1086 0.1086 0.1358 0.1358
0.1159 0.0605 0.0605 0.0373 0.0270 0.0128 0.0128 0.0063 0.0063 0.0030
0.0011 0.0009 0.0002
free energy = -0.253685911896E+11 energy without entropy= -0.253685911896E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 185) ---------------------------------------
eigenvalue-minimisations : 8328
total energy-change (2. order) :-0.2838005E+12 (-0.2842935E+12)
number of electron 1662.5810363 magnetization
augmentation part 170.7370618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
2.5444 2.5444 2.1994 2.1635 1.8915 1.6286 1.3351 0.9042 0.9042 0.8782
0.8782 0.7989 0.6095 0.6095 0.6118 0.6118 0.5677 0.4103 0.4103 0.3507
0.2661 0.2661 0.2519 0.2519 0.2221 0.2221 0.1525 0.1525 0.0961 0.0710
0.0710 0.0702 0.0702 0.0502 0.0334 0.0270 0.0065 0.0065 0.0029 0.0029
0.0018 0.0013 0.0018 0.0008
free energy = -0.309169121122E+12 energy without entropy= -0.309169121122E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 186) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) : 0.3084588E+12 (-0.1710617E+06)
number of electron 1424.8713351 magnetization
augmentation part 350.2839263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5567
2.4875 2.4875 2.1608 1.9711 1.9711 1.6665 1.3550 0.8420 0.6576 0.6576
0.7506 0.6429 0.6429 0.5539 0.5539 0.2989 0.2989 0.3772 0.3420 0.3420
0.1858 0.1858 0.1998 0.0981 0.0981 0.0946 0.0946 0.0895 0.0419 0.0419
0.0206 0.0206 0.0164 0.0045 0.0045 0.0036 0.0033 0.0009 0.0005 0.0010
free energy = -0.710357318286E+09 energy without entropy= -0.710357318240E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 187) ---------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) :-0.1683403E+11 (-0.1486928E+11)
number of electron 1461.3205584 magnetization
augmentation part 326.2257522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
2.4765 2.4765 2.1583 1.9669 1.9669 1.6745 1.3666 0.9625 0.7211 0.7211
0.6510 0.6510 0.6423 0.5250 0.5250 0.3775 0.3457 0.3457 0.3005 0.3005
0.2034 0.1891 0.1891 0.0832 0.0832 0.1021 0.1021 0.0888 0.0413 0.0413
0.0220 0.0140 0.0140 0.0125 0.0078 0.0019 0.0035 0.0019 0.0019 0.0007
0.0007
free energy = -0.175443823425E+11 energy without entropy= -0.175443823425E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 188) ---------------------------------------
eigenvalue-minimisations : 8760
total energy-change (2. order) : 0.3735825E+10 (-0.1362600E+11)
number of electron 1890.4232448 magnetization
augmentation part 301.2385145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
2.4816 2.4816 2.1569 1.9694 1.9694 1.6587 1.3792 0.9664 0.6672 0.6672
0.7365 0.7365 0.6246 0.5334 0.5334 0.4292 0.3068 0.3068 0.3427 0.3427
0.1941 0.1941 0.1951 0.0980 0.0980 0.0994 0.0820 0.0820 0.0620 0.0620
0.0216 0.0216 0.0150 0.0150 0.0108 0.0056 0.0056 0.0036 0.0023 0.0010
0.0007 0.0011
free energy = -0.138085572339E+11 energy without entropy= -0.138085572339E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 189) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.1317826E+11 (-0.1629140E+06)
number of electron 1488.2849188 magnetization
augmentation part 335.2910016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5270
2.4812 2.4812 2.1569 1.9829 1.9829 1.6786 1.3588 0.9666 0.6634 0.6634
0.7302 0.7302 0.6290 0.5357 0.5357 0.4315 0.3056 0.3056 0.3441 0.3441
0.1925 0.1925 0.1948 0.0838 0.0838 0.0980 0.0980 0.1005 0.0771 0.0771
0.0516 0.0236 0.0227 0.0154 0.0154 0.0085 0.0045 0.0045 0.0013 0.0008
0.0012 0.0028 0.0023
free energy = -0.630292653816E+09 energy without entropy= -0.630292653778E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 190) ---------------------------------------
eigenvalue-minimisations : 7176
total energy-change (2. order) :-0.6193436E+10 (-0.8106485E+09)
number of electron 1502.2390055 magnetization
augmentation part 410.3312968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5176
2.4802 2.4802 2.1611 1.9382 1.9382 1.7580 1.3095 0.9670 0.6737 0.6737
0.6759 0.6759 0.6272 0.5278 0.5278 0.4309 0.3218 0.3218 0.3000 0.3000
0.2231 0.2231 0.1848 0.1848 0.0857 0.0857 0.1076 0.1076 0.1152 0.1152
0.0590 0.0590 0.0364 0.0287 0.0220 0.0220 0.0086 0.0043 0.0043 0.0037
0.0023 0.0009 0.0006 0.0010
free energy = -0.682372914786E+10 energy without entropy= -0.682372914782E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 191) ---------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.1179345E+11 (-0.1469734E+11)
number of electron 1396.1437389 magnetization
augmentation part 428.0611615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
2.3930 2.0766 1.8851 1.2382 1.2382 0.8922 0.8922 0.9072 0.7448 0.7448
0.4856 0.4856 0.4478 0.4478 0.3762 0.3114 0.3114 0.2590 0.2590 0.1897
0.1897 0.0868 0.1186 0.1186 0.0976 0.0976 0.0889 0.0466 0.0466 0.0303
0.0182 0.0182 0.0165 0.0106 0.0060 0.0060 0.0030 0.0010 0.0007 0.0007
free energy = -0.186171759588E+11 energy without entropy= -0.186171759588E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 192) ---------------------------------------
eigenvalue-minimisations : 7400
total energy-change (2. order) : 0.4849454E+10 (-0.1385849E+10)
number of electron 1354.5396004 magnetization
augmentation part 451.9704534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4563
2.4081 2.0324 2.0324 1.3601 1.2643 1.2643 0.8151 0.8151 0.5366 0.5366
0.6578 0.6214 0.6214 0.5307 0.5307 0.3736 0.2895 0.2895 0.2701 0.2701
0.1861 0.1861 0.1137 0.1137 0.1050 0.1050 0.0757 0.0871 0.0464 0.0464
0.0385 0.0323 0.0155 0.0088 0.0088 0.0049 0.0049 0.0031 0.0031 0.0029
0.0004
free energy = -0.137677224300E+11 energy without entropy= -0.137677224300E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 193) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.2552015E+10 (-0.3690628E+10)
number of electron 1402.0914963 magnetization
augmentation part 489.4982679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4661
2.4070 2.0275 1.9625 1.4724 1.4724 1.3816 0.7811 0.7811 0.7266 0.7266
0.6036 0.6036 0.5156 0.5156 0.4989 0.3836 0.3836 0.2844 0.2844 0.1945
0.1945 0.2226 0.2226 0.2160 0.1162 0.1287 0.1001 0.1001 0.0858 0.0447
0.0447 0.0201 0.0201 0.0154 0.0106 0.0106 0.0053 0.0053 0.0032 0.0019
0.0019 0.0003
free energy = -0.112157078741E+11 energy without entropy= -0.112157078741E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 194) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.6756817E+10 (-0.1852584E+10)
number of electron 1325.1661219 magnetization
augmentation part 487.6291614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4852
2.4183 2.0313 1.9720 1.6353 1.6353 1.3910 0.8033 0.8033 0.8216 0.8216
0.6998 0.6998 0.5841 0.5841 0.4597 0.4597 0.2961 0.2961 0.3361 0.3361
0.2806 0.2806 0.1892 0.1892 0.1395 0.1395 0.1028 0.1028 0.0808 0.0879
0.0448 0.0448 0.0259 0.0160 0.0126 0.0126 0.0110 0.0071 0.0071 0.0029
0.0009 0.0009 0.0003
free energy = -0.445889097312E+10 energy without entropy= -0.445889097313E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 195) ---------------------------------------
eigenvalue-minimisations : 7520
total energy-change (2. order) :-0.1758093E+11 (-0.6369791E+09)
number of electron 1315.5959402 magnetization
augmentation part 499.9779429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4937
2.4337 2.0442 1.9282 1.6633 1.4876 1.4876 0.9165 0.9165 0.7675 0.7675
0.7117 0.7117 0.6369 0.6369 0.4883 0.4883 0.3996 0.3996 0.4132 0.3011
0.3011 0.3014 0.3014 0.1859 0.1859 0.1455 0.1455 0.1040 0.1040 0.0683
0.0870 0.0446 0.0446 0.0270 0.0155 0.0136 0.0125 0.0125 0.0082 0.0082
0.0030 0.0013 0.0013 0.0003
free energy = -0.220398173862E+11 energy without entropy= -0.220398173862E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 196) ---------------------------------------
eigenvalue-minimisations : 7720
total energy-change (2. order) : 0.8845481E+10 (-0.4888314E+10)
number of electron 1420.7061167 magnetization
augmentation part 546.3961868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4558
2.2255 1.8380 1.8380 1.4250 1.4250 0.8763 0.8763 0.8530 0.7609 0.7609
0.6647 0.6647 0.5216 0.5216 0.4334 0.4065 0.2479 0.2479 0.2068 0.2068
0.2234 0.1643 0.1643 0.1258 0.1258 0.1304 0.0908 0.0668 0.0351 0.0351
0.0204 0.0107 0.0119 0.0049 0.0075 0.0035 0.0035 0.0049 0.0008 0.0023
free energy = -0.131943367002E+11 energy without entropy= -0.131943367041E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 197) ---------------------------------------
eigenvalue-minimisations : 8040
total energy-change (2. order) :-0.1547196E+10 (-0.1353910E+11)
number of electron 1361.3042521 magnetization
augmentation part 511.5540839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4625
2.2245 1.8293 1.8293 1.5047 1.5047 0.8642 0.8642 0.8364 0.7161 0.7161
0.7149 0.7149 0.5615 0.5615 0.4255 0.4264 0.4264 0.3147 0.3147 0.2027
0.2027 0.2122 0.1517 0.1517 0.1355 0.1355 0.1090 0.1174 0.0529 0.0346
0.0346 0.0220 0.0126 0.0080 0.0049 0.0049 0.0068 0.0048 0.0022 0.0007
0.0046
free energy = -0.147415326778E+11 energy without entropy= -0.147415326845E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 198) ---------------------------------------
eigenvalue-minimisations : 7712
total energy-change (2. order) : 0.5755830E+10 (-0.7911530E+09)
number of electron 1397.1650801 magnetization
augmentation part 526.0394852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
2.2233 1.7671 1.7671 1.4818 1.4818 0.8372 0.8372 0.8933 0.8748 0.8748
0.7414 0.7414 0.5678 0.5678 0.5384 0.5384 0.4285 0.3308 0.3308 0.3370
0.1984 0.1984 0.1283 0.1944 0.1493 0.1493 0.1354 0.1354 0.1110 0.0558
0.0344 0.0344 0.0215 0.0102 0.0136 0.0048 0.0038 0.0038 0.0062 0.0047
0.0008 0.0021
free energy = -0.898570309464E+10 energy without entropy= -0.898570310150E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 199) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1475977E+11 (-0.5155501E+10)
number of electron 1355.4697459 magnetization
augmentation part 522.8334880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
2.2126 1.7413 1.7413 1.3818 1.3818 0.9931 0.9931 0.9886 0.9886 0.9322
0.8049 0.8049 0.5484 0.5484 0.5003 0.5003 0.4988 0.4776 0.4776 0.2726
0.2726 0.1452 0.1913 0.1913 0.1958 0.1501 0.1501 0.1336 0.1336 0.1091
0.0546 0.0343 0.0343 0.0179 0.0179 0.0139 0.0047 0.0059 0.0009 0.0031
0.0031 0.0039 0.0020
free energy = -0.237454743533E+11 energy without entropy= -0.237454743539E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 200) ---------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) : 0.9137893E+10 (-0.8289595E+10)
number of electron 1355.4697459 magnetization
augmentation part 522.8334880 magnetization
free energy = -0.146075812101E+11 energy without entropy= -0.146075812129E+11
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7089 0.9892
(the norm of the test charge is 1.0000)
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201-103.2838 202-103.1348 203-102.2038 204-103.2435 205-101.7852
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231-108.2015 232-113.5178 233-110.5361 234-111.1857 235-112.3645
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261-103.1348 262-101.8780 263-103.2435 264-101.7852 265-102.2038
266-113.5161 267-114.5566 268-108.2011
E-fermi : 0.1528 XC(G=0): -6.5577 alpha+bet : -3.9509
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2438.33198 2438.33198 2438.33198
Ewald 13484.97084 13484.96727-84213.89953 -0.00312 0.00046 -0.00081
Hartree186043.31656186043.50260-93550.53227 0.15599 0.04046 0.02308
E(xc) -4757.05886 -4746.31453 -4863.28030 9.15201 -0.04453 0.62305
Local ************************154061.44856 5.39777 1.53801 0.89401
n-local************************************************************************
augment 11432.89357 11427.60026 17590.19378 -5.55852 2.54715 2.82897
Kinetic 24441.17885 24102.50774 41678.00392 97.30978 -193.31693 -308.45649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ********************************************* -19.5176135 -0.0000010 0.0000005
in kB ********************************************* -2.3403105 -0.0000001 0.0000001
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 13361.76
direct lattice vectors reciprocal lattice vectors
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0.000000000 -0.000000000 20.952131806 0.000000000 -0.000000000 0.047727840
length of vectors
27.136415796 27.136415780 20.952131806 0.042551697 0.042551697 0.047727840
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.189E-08 0.315E-08 -.278E-09 -.554E-12 0.838E-12 0.392E-11 0.180E-06 -.206E-06 0.376E-06 -.517E-08 0.117E-09 0.367E-08
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.71364 1.56672 6.98667 **************5709615.794065**************
0.00000 3.13344 13.96546 ******************************************
2.71364 1.56672 11.63920 ******************************************
0.00000 3.13344 9.31293 ******************************************
8.14092 1.56672 6.98667 ******************************************
5.42728 3.13344 13.96546 ******************************************
8.14092 1.56672 11.63920 ******************************************
5.42728 3.13344 9.31293 ******************************************
13.56821 1.56672 6.98667 ****************************1462038.769170
10.85457 3.13344 13.96546 ******************************************
13.56821 1.56672 11.63920 ******************************************
10.85457 3.13344 9.31293 ******************************************
18.99549 1.56672 6.98667 ******************************************
16.28185 3.13344 13.96546 ******************************************
18.99549 1.56672 11.63920 ******************************************
16.28185 3.13344 9.31293 ******************************************
24.42277 1.56672 6.98667 ******************************************
21.70913 3.13344 13.96546 ******************************************
24.42277 1.56672 11.63920 ******************************************
21.70913 3.13344 9.31293 ******************************************
-0.00000 6.26689 6.98667 ******************************************
-2.71364 7.83361 13.96546 ******************************************
-0.00000 6.26689 11.63920 ******************************************
-2.71364 7.83361 9.31293 ******************************************
5.42728 6.26689 6.98667 ******************************************
2.71364 7.83361 13.96546 ******************************************
5.42728 6.26689 11.63920 ******************************************
2.71364 7.83361 9.31293 ******************************************
10.85457 6.26689 6.98667 9861358.285254****************************
8.14092 7.83361 13.96546 ******************************************
10.85457 6.26689 11.63920 ******************************************
8.14092 7.83361 9.31293 ******************************************
16.28185 6.26689 6.98667 ******************************************
13.56821 7.83361 13.96546 0.000000 0.000000**************
16.28185 6.26689 11.63920 ******************************************
13.56821 7.83361 9.31293 0.000000 0.000000**************
21.70913 6.26689 6.98667 ******************************************
18.99549 7.83361 13.96546 ******************************************
21.70913 6.26689 11.63920 ******************************************
18.99549 7.83361 9.31293 ******************************************
-2.71364 10.96705 6.98667 ******************************************
-5.42728 12.53377 13.96546 ******************************************
-2.71364 10.96705 11.63920 ******************************************
-5.42728 12.53377 9.31293 ****************************2386552.438747
2.71364 10.96705 6.98667 ******************************************
0.00000 12.53377 13.96546 ******************************************
2.71364 10.96705 11.63920 ******************************************
0.00000 12.53377 9.31293 ******************************************
8.14092 10.96705 6.98667 ****************************1462038.769170
5.42728 12.53377 13.96546 ******************************************
8.14092 10.96705 11.63920 ******************************************
5.42728 12.53377 9.31293 ****************************2386552.438747
13.56821 10.96705 6.98667 ******************************************
10.85457 12.53377 13.96546 ******************************************
13.56821 10.96705 11.63920 ******************************************
10.85457 12.53377 9.31293 ******************************************
18.99549 10.96705 6.98667 ****************************1462038.769170
16.28185 12.53377 13.96546 ******************************************
18.99549 10.96705 11.63920 ******************************************
16.28185 12.53377 9.31293 ******************************************
-5.42728 15.66722 6.98667 ******************************************
-8.14092 17.23394 13.96546 ******************************************
-5.42728 15.66722 11.63920 ******************************************
-8.14092 17.23394 9.31293 ******************************************
-0.00000 15.66722 6.98667 0.000000 0.000000**************
-2.71364 17.23394 13.96546 ******************************************
-0.00000 15.66722 11.63920 0.000000 0.0000002989175.172487
-2.71364 17.23394 9.31293 ******************************************
5.42728 15.66722 6.98667 ******************************************
2.71364 17.23394 13.96546 ******************************************
5.42728 15.66722 11.63920 ******************************************
2.71364 17.23394 9.31293 ******************************************
10.85457 15.66722 6.98667 ******************************************
8.14092 17.23394 13.96546 ******************************************
10.85457 15.66722 11.63920 ******************************************
8.14092 17.23394 9.31293 ******************************************
16.28185 15.66722 6.98667 ******************************************
13.56821 17.23394 13.96546 ******************************************
16.28185 15.66722 11.63920 ******************************************
13.56821 17.23394 9.31293 ******************************************
-8.14092 20.36738 6.98667 ******************************************
-10.85457 21.93410 13.96546 ******************************************
-8.14092 20.36738 11.63920 ******************************************
-10.85457 21.93410 9.31293 ******************************************
-2.71364 20.36738 6.98667 ******************************************
-5.42728 21.93410 13.96546 ******************************************
-2.71364 20.36738 11.63920 ******************************************
-5.42728 21.93410 9.31293 ******************************************
2.71364 20.36738 6.98667 ******************************************
0.00000 21.93410 13.96546 ******************************************
2.71364 20.36738 11.63920 ******************************************
0.00000 21.93410 9.31293 ****************************2386552.438747
8.14092 20.36738 6.98667 ******************************************
5.42728 21.93410 13.96546 ******************************************
8.14092 20.36738 11.63920 ******************************************
5.42728 21.93410 9.31293 ******************************************
13.56821 20.36738 6.98667 ******************************************
10.85457 21.93410 13.96546 ******************************************
13.56821 20.36738 11.63920 ******************************************
10.85457 21.93410 9.31293 ******************************************
22.65795 2.12330 16.16164 885720.627162 871882.718783**************
13.96860 2.89349 16.16164 518461.637883 356495.988046-317017.487824
9.49014 5.01680 4.79050 -81693.056366 26636.182932 17491.942239
22.65795 2.12330 19.35530 70965.576641 22220.261116 -12694.649629
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9.49014 5.01680 1.59683 -38525.034774 24826.973231 2126.051045
22.65795 2.12330 1.59683 102832.794500-111510.193394 91689.556375
13.96860 2.89349 1.59683 **************3988252.717784**************
9.49014 5.01680 19.35530 -52110.427350 -1484.708259 16738.887405
22.65795 2.12330 4.79050 1433806.176518**************2920255.778138
13.96860 2.89349 4.79050 338888.913259-448322.593724 410494.877493
9.49014 5.01680 16.16164 -725260.7015822065627.928326**************
9.04547 -0.00000 16.16164 1998251.757847 -44110.309274-823997.582389
18.09094 -0.00000 4.79050 ************** 44110.309274 823997.582389
9.04547 -0.00000 19.35530 358219.737906 -41737.314727 -16928.271673
18.09094 -0.00000 1.59683 -358219.737906 41737.314727 16928.271673
9.04547 -0.00000 1.59683 315150.751403 8469.527417 -23450.777258
18.09094 -0.00000 19.35530 -315150.751403 -8469.527417 23450.777258
9.04547 -0.00000 4.79050 1050692.467134 15505.340756 181870.253824
18.09094 -0.00000 16.16164 ************** -15505.340756-181870.253824
4.07807 2.81681 16.16164 312212.270605****************************
9.08975 9.95691 16.16164 49503.763299-627248.942961-317017.487824
0.40040 10.72710 16.16164 -63914.139281 -57430.170604 -17491.942239
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18.04667 5.71030 4.79050 17778.917086 -84066.353536 17491.942239
-0.40040 4.94011 4.79050 1197932.897767-331115.203778**************
4.07807 2.81681 19.35530 -16239.477700 -72568.122674 -12694.649629
9.08975 9.95691 19.35530 436630.301149-584221.942205-266221.071475
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4.07807 2.81681 1.59683 -147987.057587 -33300.715611 91689.556375
9.08975 9.95691 1.59683 4395293.080037-363634.512834**************
0.40040 10.72710 1.59683 -24769.418605 -45871.307981 -16738.887405
-4.07807 12.85041 19.35530 2512563.2660763624618.204950**************
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4.07807 2.81681 4.79050 **************-339070.7491352920255.778138
9.08975 9.95691 4.79050 -557703.212193 -69325.110848 410494.877493
0.40040 10.72710 4.79050 ************** 404719.7727251604256.745754
-4.07807 12.85041 16.16164 -218814.298934-517647.704572-410494.877493
18.04667 5.71030 16.16164 ******************************************
-0.40040 4.94011 16.16164 -846518.411190****************************
-4.52274 7.83361 16.16164 -960925.2304941752591.938715-823997.582389
4.52274 7.83361 4.79050 1037326.5273541708481.629442 823997.582389
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4.52274 7.83361 1.59683 215255.443821 289358.735554 16928.271673
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4.52274 7.83361 19.35530 150240.549794 277163.320229 23450.777258
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4.52274 7.83361 16.16164 511918.214567 917679.037759-181870.253824
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13.96860 18.56071 16.16164 ************** 331115.203778**************
9.49014 20.68402 4.79050 -312212.2706051202997.922561**************
4.47846 13.54391 4.79050 -49503.763299 627248.942961 317017.487824
13.16781 12.77372 4.79050 63914.139281 57430.170604 17491.942239
17.64627 10.65042 19.35530 -724266.194374 -86021.961454-266221.071475
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9.49014 20.68402 1.59683 16239.477700 72568.122674 12694.649629
4.47846 13.54391 1.59683 -436630.301149 584221.942205 266221.071475
13.16781 12.77372 1.59683 40763.306921 20950.172154 2126.051045
17.64627 10.65042 1.59683 ******************************************
-4.47846 17.79052 1.59683 -27341.008746 44386.599722 -16738.887405
13.96860 18.56071 1.59683 45154.263087 144810.909005 91689.556375
9.49014 20.68402 19.35530 147987.057587 33300.715611 -91689.556375
4.47846 13.54391 19.35530 ************** 363634.512834**************
13.16781 12.77372 19.35530 24769.418605 45871.307981 16738.887405
17.64627 10.65042 4.79050 218814.298934 517647.704572 410494.877493
-4.47846 17.79052 4.79050 1426255.9113261660908.1556011604256.745754
13.96860 18.56071 4.79050 846518.4111902144354.3948292920255.778138
9.49014 20.68402 16.16164 2280324.587708 339070.749135**************
4.47846 13.54391 16.16164 557703.212193 69325.110848-410494.877493
13.16781 12.77372 16.16164 2151516.612908-404719.772725**************
9.04547 15.66722 16.16164 ****************************-823997.582389
-9.04547 15.66722 4.79050 960925.230494************** 823997.582389
9.04547 15.66722 19.35530 -215255.443821-289358.735554 -16928.271673
-9.04547 15.66722 1.59683 142964.294085-331096.050281 16928.271673
9.04547 15.66722 1.59683 -150240.549794-277163.320229 -23450.777258
-9.04547 15.66722 19.35530 164910.201609-268693.792811 23450.777258
9.04547 15.66722 4.79050 -511918.214567-917679.037759 181870.253824
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4.07807 18.48403 16.16164 81693.056366 -26636.182932 -17491.942239
-9.08975 21.37752 4.79050 -885720.627162-871882.718783**************
-0.40040 20.60733 4.79050 -518461.637883-356495.988046 317017.487824
4.07807 18.48403 19.35530 38525.034774 -24826.973231 -2126.051045
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4.07807 18.48403 1.59683 52110.427350 1484.708259 -16738.887405
-9.08975 21.37752 19.35530 -102832.794500 111510.193394 -91689.556375
-0.40040 20.60733 19.35530 1882729.813961****************************
4.07807 18.48403 4.79050 725260.701582**************1604256.745754
-9.08975 21.37752 16.16164 **************1805283.645694**************
-0.40040 20.60733 16.16164 -338888.913259 448322.593724-410494.877493
10.41349 3.28931 16.16164 21348.768446 434092.417043**************
21.62358 0.45992 4.79050 162196.279830 293451.889112 163605.018640
15.92632 2.82939 4.79050 -10327.956633 44482.687625 -4381.684735
10.41349 3.28931 19.35530 26953.529200 -3591.962039 9891.693090
21.62358 0.45992 1.59683 4724.816187 30553.172282 -9601.248572
15.92632 2.82939 1.59683 -242294.502351-162555.338781-117440.484606
10.41349 3.28931 1.59683 104073.005001 10054.980366 -29822.607916
21.62358 0.45992 19.35530 12593.246087 -10072.907372 18283.271250
15.92632 2.82939 19.35530 -90839.013805 76667.489671 112315.595061
10.41349 3.28931 4.79050 -9649.874843 -3384.053040 11546.742034
21.62358 0.45992 16.16164 28928.079444 219854.996881 -90052.451826
15.92632 2.82939 16.16164 -168478.184622 136491.808926-778079.918811
19.08104 7.37369 16.16164 -386609.445271-198557.632722**************
-2.35811 5.00422 16.16164 335234.930876 6259.845936-163605.018640
-3.15472 11.12292 16.16164 33359.159226 31185.616619 4381.684735
8.05537 8.29353 4.79050 43687.115859 -13297.071006 -4381.684735
2.35811 10.66300 4.79050 -365260.676824 235534.7843211359724.576452
3.15472 4.54429 4.79050 173038.651046-287192.043177 163605.018640
19.08104 7.37369 19.35530 -10366.034222 25138.422010 9891.693090
-2.35811 5.00422 19.35530 28822.231477 11184.775298 9601.248572
-3.15472 11.12292 19.35530 -261924.304193 128555.524676 117440.484606
8.05537 8.29353 1.59683 -19629.801841 291110.863457-117440.484606
2.35811 10.66300 1.59683 16587.494978 21546.459970 -9891.693090
3.15472 4.54429 1.59683 24097.415290 -19368.396984 -9601.248572
19.08104 7.37369 1.59683 -60744.370939 85102.375925 -29822.607916
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8.05537 8.29353 19.35530 111815.500655 40335.148712 112315.595061
2.35811 10.66300 19.35530 43328.634062 95157.356291 29822.607916
3.15472 4.54429 19.35530 -15020.016725 -5869.617333 18283.271250
19.08104 7.37369 4.79050 7755.613324 -6665.010231 11546.742034
-2.35811 5.00422 4.79050 204864.052321 84875.046779 90052.451826
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8.05537 8.29353 16.16164 202444.466343 77660.483287-778079.918811
2.35811 10.66300 16.16164 -1894.261519 -10049.063271 -11546.742034
3.15472 4.54429 16.16164 175935.972877-134979.950102 -90052.451826
5.51284 15.20729 16.16164 -43687.115859 13297.071006 4381.684735
11.21010 12.83783 16.16164 365260.676824-235534.784321**************
10.41349 18.95653 16.16164 -173038.651046 287192.043177-163605.018640
-5.51284 16.12714 4.79050 386609.445271 198557.6327221359724.576452
15.92632 18.49661 4.79050 -335234.930876 -6259.845936 163605.018640
16.72293 12.37790 4.79050 -33359.159226 -31185.616619 -4381.684735
5.51284 15.20729 19.35530 19629.801841-291110.863457 117440.484606
11.21010 12.83783 19.35530 -16587.494978 -21546.459970 9891.693090
10.41349 18.95653 19.35530 -24097.415290 19368.396984 9601.248572
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15.92632 18.49661 1.59683 -28822.231477 -11184.775298 -9601.248572
16.72293 12.37790 1.59683 261924.304193-128555.524676-117440.484606
5.51284 15.20729 1.59683 -111815.500655 -40335.148712-112315.595061
11.21010 12.83783 1.59683 -43328.634062 -95157.356291 -29822.607916
10.41349 18.95653 1.59683 15020.016725 5869.617333 -18283.271250
-5.51284 16.12714 19.35530 60744.370939 -85102.375925 29822.607916
15.92632 18.49661 19.35530 2426.770638 15942.524705 18283.271250
16.72293 12.37790 19.35530 -20976.486850-117002.638383 112315.595061
5.51284 15.20729 4.79050 -202444.466343 -77660.483287 778079.918811
11.21010 12.83783 4.79050 1894.261519 10049.063271 11546.742034
10.41349 18.95653 4.79050 -175935.972877 134979.950102 90052.451826
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15.92632 18.49661 16.16164 -204864.052321 -84875.046779 -90052.451826
16.72293 12.37790 16.16164 -33966.281721-214152.292214-778079.918811
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3.15472 20.21151 4.79050 -21348.768446-434092.4170431359724.576452
-8.05537 23.04090 19.35530 -4724.816187 -30553.172282 9601.248572
-2.35811 20.67143 19.35530 242294.502351 162555.338781 117440.484606
3.15472 20.21151 1.59683 -26953.529200 3591.962039 -9891.693090
-8.05537 23.04090 1.59683 -12593.246087 10072.907372 -18283.271250
-2.35811 20.67143 1.59683 90839.013805 -76667.489671-112315.595061
3.15472 20.21151 19.35530 -104073.005001 -10054.980366 29822.607916
-8.05537 23.04090 4.79050 -28928.079444-219854.996881 90052.451826
-2.35811 20.67143 4.79050 168478.184622-136491.808926 778079.918811
3.15472 20.21151 16.16164 9649.874843 3384.053040 -11546.742034
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1460758E+11-0.146E+11
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.7969541E+05-0.797E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change:************ 1 .order************************************
(g-gl).g = 0.120E+05 g.g = 0.120E+05 gl.gl = 0.000E+00
g(Force) = 0.000E+00 g(Stress)= 0.120E+05 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 4.00000 (harmonic = 4.00000) maximal distance =0.00000000
next E =************* (d E =**********)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 7640
total energy-change (2. order) : 0.2374553E+11 (-0.4417656E+05)
number of electron 2171.7476554 magnetization
augmentation part 223.7410247 magnetization
free energy = 0.577529448187E+05 energy without entropy= 0.577529558286E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) :-0.7476412E+04 (-0.1333315E+05)
number of electron 2171.8985225 magnetization
augmentation part 269.3483664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3944
2.3944
free energy = 0.502765324035E+05 energy without entropy= 0.502765246025E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 7120
total energy-change (2. order) : 0.8279801E+04 (-0.2727380E+04)
number of electron 2171.6761079 magnetization
augmentation part 256.5086726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
0.8164 2.5313
free energy = 0.585563338472E+05 energy without entropy= 0.585563842624E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 7796
total energy-change (2. order) : 0.2777121E+04 (-0.8537389E+03)
number of electron 2171.6461134 magnetization
augmentation part 255.9382471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.3003 1.0062 0.6766
free energy = 0.613334550350E+05 energy without entropy= 0.613334564754E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 7408
total energy-change (2. order) : 0.1109440E+04 (-0.3326873E+03)
number of electron 2171.5706931 magnetization
augmentation part 272.0361321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.4030 1.1545 1.1545 0.8004
free energy = 0.624428953027E+05 energy without entropy= 0.624429700426E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 7624
total energy-change (2. order) : 0.3049172E+03 (-0.3850097E+03)
number of electron 2171.6286805 magnetization
augmentation part 252.9942552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.1374 1.7595 1.0203 1.0203 0.4856
free energy = 0.627478125333E+05 energy without entropy= 0.627478426894E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 7340
total energy-change (2. order) : 0.1572876E+04 (-0.1758332E+03)
number of electron 2171.5952608 magnetization
augmentation part 255.7855031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.2902 1.5351 1.5351 0.8164 0.5887 0.5887
free energy = 0.643206888601E+05 energy without entropy= 0.643208653879E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) : 0.3375131E+03 (-0.5560451E+02)
number of electron 2171.5466997 magnetization
augmentation part 265.6080723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.1512 1.6622 1.6622 0.8039 0.6005 0.6005 0.2593
free energy = 0.646582019481E+05 energy without entropy= 0.646580994854E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) : 0.2554609E+03 (-0.3472346E+02)
number of electron 2171.5335235 magnetization
augmentation part 268.6456914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.0703 1.6930 1.6930 0.7969 0.5262 0.5262 0.4798 0.4798
free energy = 0.649136628367E+05 energy without entropy= 0.649139039058E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) : 0.5718926E+02 (-0.1229573E+02)
number of electron 2171.5399441 magnetization
augmentation part 266.4384068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
1.8129 1.8129 1.7314 0.8389 0.7294 0.7294 0.5074 0.5074 0.2962
free energy = 0.649708521011E+05 energy without entropy= 0.649707345854E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 7288
total energy-change (2. order) : 0.1945240E+03 (-0.7120595E+01)
number of electron 2171.5262224 magnetization
augmentation part 265.3356209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
2.1358 2.1358 1.0862 1.0862 1.1417 0.8146 0.6147 0.6147 0.3987 0.3042
free energy = 0.651653760531E+05 energy without entropy= 0.651652849001E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 6468
total energy-change (2. order) : 0.1093768E+03 (-0.4328890E+01)
number of electron 2171.5383095 magnetization
augmentation part 269.5847256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.5582 2.5582 1.5842 1.5842 0.8265 0.7985 0.7985 0.5764 0.4966 0.4966
0.2564
free energy = 0.652747528610E+05 energy without entropy= 0.652747595674E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 6688
total energy-change (2. order) : 0.3063248E+03 (-0.1018381E+02)
number of electron 2171.5368275 magnetization
augmentation part 263.3973132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.8434 2.8434 1.4710 1.4710 0.9900 0.8971 0.8971 0.6278 0.4803 0.4803
0.3802 0.2686
free energy = 0.655810776382E+05 energy without entropy= 0.655812650560E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) : 0.3295924E+03 (-0.8511896E+01)
number of electron 2171.5061070 magnetization
augmentation part 265.3752495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1243
2.9059 2.9059 1.6013 1.6013 0.8521 0.8521 0.9051 0.4920 0.4920 0.6653
0.5780 0.5015 0.2629
free energy = 0.659106700784E+05 energy without entropy= 0.659112031114E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) :-0.3600287E+02 (-0.4678428E+01)
number of electron 2171.5375196 magnetization
augmentation part 264.6723342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.7327 2.7327 1.9033 1.3289 0.9345 0.9345 0.9315 0.6757 0.5821 0.5821
0.4958 0.4958 0.2596 0.1769
free energy = 0.658746672048E+05 energy without entropy= 0.658747907400E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 6776
total energy-change (2. order) : 0.2470416E+02 (-0.3460413E+01)
number of electron 2171.5423304 magnetization
augmentation part 265.9830272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.7387 2.7387 2.0255 0.9366 0.9366 1.0691 1.0691 0.6952 0.5621 0.5621
0.4992 0.4992 0.2523 0.2523 0.2491
free energy = 0.658993713695E+05 energy without entropy= 0.658992815038E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.4249713E+01 (-0.8068816E+00)
number of electron 2171.5433606 magnetization
augmentation part 266.2738889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
2.5155 2.5155 2.2041 1.3185 1.3185 0.9059 0.9059 0.7353 0.5902 0.5902
0.5473 0.5473 0.5019 0.5019 0.2690 0.3062
free energy = 0.658951216560E+05 energy without entropy= 0.658948438928E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) : 0.1063243E+03 (-0.2125087E+01)
number of electron 2171.5105788 magnetization
augmentation part 266.4744099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.7544 2.7544 2.4036 1.0245 1.0245 1.2369 1.2369 0.6044 0.6044 0.6565
0.6741 0.6741 0.4648 0.4648 0.3578 0.2630 0.2728
free energy = 0.660014459226E+05 energy without entropy= 0.660010174527E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.8758081E+02 (-0.3383844E+01)
number of electron 2171.4948619 magnetization
augmentation part 265.4670378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
2.7941 2.7941 2.3297 1.7550 1.0879 1.0879 1.0856 0.7271 0.6488 0.6488
0.5094 0.5094 0.4764 0.4764 0.3594 0.2651 0.2835 0.2835
free energy = 0.660890267335E+05 energy without entropy= 0.660894284758E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) : 0.2297503E+02 (-0.3195987E+01)
number of electron 2171.4847765 magnetization
augmentation part 265.0520275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0049
2.7559 2.7559 2.3069 2.3069 1.0937 1.0937 0.9842 0.7026 0.6659 0.6659
0.5609 0.5609 0.4649 0.4649 0.4029 0.4029 0.3435 0.2645 0.2958
free energy = 0.661120017590E+05 energy without entropy= 0.661123694991E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 7328
total energy-change (2. order) : 0.2536295E+02 (-0.1568521E+01)
number of electron 2171.4894620 magnetization
augmentation part 265.2299721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
2.8300 2.8300 2.2306 2.2306 1.1061 1.1061 0.9898 0.5233 0.5233 0.6941
0.6067 0.6067 0.6150 0.6150 0.4309 0.4309 0.3399 0.2643 0.2878 0.1652
free energy = 0.661373647078E+05 energy without entropy= 0.661375840913E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) : 0.8945061E+01 (-0.5083143E+00)
number of electron 2171.4892222 magnetization
augmentation part 265.4620538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.6996 2.6996 2.4502 2.4502 1.1579 1.1579 0.9240 0.6943 0.6943 0.6826
0.5933 0.5933 0.6175 0.6175 0.4507 0.4507 0.3485 0.2692 0.2692 0.2724
0.2576
free energy = 0.661463097685E+05 energy without entropy= 0.661464307436E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 6496
total energy-change (2. order) :-0.2164269E+01 (-0.4792983E+00)
number of electron 2171.4939296 magnetization
augmentation part 264.5670685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.8095 2.8095 2.3745 2.3745 1.1778 1.1778 0.8536 0.8536 0.9208 0.6845
0.5737 0.5737 0.6094 0.6094 0.4656 0.4656 0.3251 0.3251 0.3489 0.2905
0.2647 0.1515
free energy = 0.661441454996E+05 energy without entropy= 0.661439974919E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) : 0.2230353E+02 (-0.3979169E+00)
number of electron 2171.4923879 magnetization
augmentation part 264.7377327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
2.6513 2.6513 2.2668 2.2668 1.4322 1.4322 1.0826 1.0826 1.0198 0.5834
0.5834 0.6385 0.6368 0.6368 0.4947 0.4947 0.4011 0.4011 0.3098 0.3098
0.2757 0.2757 0.1924
free energy = 0.661664490316E+05 energy without entropy= 0.661664932654E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 7336
total energy-change (2. order) :-0.3095091E+00 (-0.3584308E+00)
number of electron 2171.4967971 magnetization
augmentation part 264.6818960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
3.2483 2.6104 2.6104 1.8586 1.8586 1.1651 1.1651 1.1425 1.1425 0.7014
0.7014 0.6020 0.6020 0.5976 0.5316 0.5316 0.4566 0.4566 0.3495 0.3080
0.3080 0.2652 0.2818 0.1791
free energy = 0.661661395225E+05 energy without entropy= 0.661660443675E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 7044
total energy-change (2. order) : 0.3793193E+02 (-0.6230024E+00)
number of electron 2171.5041596 magnetization
augmentation part 265.8397915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
3.8659 2.5092 2.5092 2.0021 2.0021 1.2020 1.2020 1.0313 1.0313 0.7434
0.7434 0.6098 0.6098 0.6017 0.5156 0.5156 0.4395 0.4395 0.3264 0.3264
0.3384 0.2862 0.2622 0.2405 0.1809
free energy = 0.662040714479E+05 energy without entropy= 0.662044032660E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 6048
total energy-change (2. order) : 0.3423359E+01 (-0.5857483E+00)
number of electron 2171.4912908 magnetization
augmentation part 265.8859951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
4.1160 2.4648 2.4648 2.0375 2.0375 1.1744 1.1744 1.0053 1.0053 0.7446
0.7446 0.6123 0.6123 0.6008 0.4973 0.4973 0.4433 0.4433 0.3827 0.3827
0.3215 0.2848 0.2848 0.2674 0.2271 0.1764
free energy = 0.662074948070E+05 energy without entropy= 0.662079643818E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) : 0.3865087E+01 (-0.2714777E+00)
number of electron 2171.4923431 magnetization
augmentation part 265.5207607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
4.1160 2.4656 2.4656 2.0372 2.0372 1.1747 1.1747 1.0051 1.0051 0.7446
0.7446 0.6125 0.6125 0.6009 0.4976 0.4976 0.4431 0.4431 0.3823 0.3823
0.3215 0.2674 0.2851 0.2851 0.0036 0.2269 0.1764
free energy = 0.662113598939E+05 energy without entropy= 0.662120906019E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 6760
total energy-change (2. order) :-0.4871219E+00 (-0.1246916E+00)
number of electron 2171.4925302 magnetization
augmentation part 265.5586655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
3.7595 2.7248 2.7248 1.9380 1.9380 1.2007 1.2007 0.9819 0.9819 0.7230
0.7230 0.6034 0.6034 0.5890 0.4948 0.4948 0.4712 0.4712 0.4169 0.4169
0.1580 0.3278 0.2824 0.2824 0.2645 0.2825 0.2013 0.1774
free energy = 0.662108727721E+05 energy without entropy= 0.662116309364E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 8408
total energy-change (2. order) : 0.4137367E-01 (-0.8046999E-01)
number of electron 2171.4931753 magnetization
augmentation part 265.5390350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9024
3.9221 2.8769 2.4839 2.0089 2.0089 1.1679 1.1679 1.1123 0.8700 0.6526
0.6526 0.7143 0.7143 0.5311 0.5311 0.5847 0.2644 0.2644 0.4698 0.4698
0.4060 0.4060 0.3406 0.2998 0.2998 0.2657 0.3002 0.2059 0.1777
free energy = 0.662109141457E+05 energy without entropy= 0.662118157934E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) :-0.3386224E+01 (-0.1090923E+00)
number of electron 2171.4915318 magnetization
augmentation part 265.2431560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
3.9007 2.8662 2.4188 2.0400 2.0400 1.1640 1.1640 1.1301 0.8607 0.6779
0.6779 0.7129 0.7129 0.3698 0.3698 0.5397 0.5397 0.5806 0.4695 0.4695
0.4092 0.4092 0.3435 0.2998 0.2998 0.2994 0.2654 0.2238 0.1796 0.1638
free energy = 0.662075279216E+05 energy without entropy= 0.662082082253E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) : 0.5518069E+00 (-0.7242543E-01)
number of electron 2171.4914832 magnetization
augmentation part 265.3276831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
3.8909 2.9170 2.4302 2.0260 2.0260 1.1618 1.1618 1.1227 0.8571 0.6772
0.6772 0.7143 0.7143 0.5417 0.5417 0.5804 0.3409 0.3409 0.4723 0.4723
0.4051 0.4051 0.1251 0.3427 0.3004 0.3004 0.3011 0.2654 0.2319 0.1844
0.1746
free energy = 0.662080797285E+05 energy without entropy= 0.662087880585E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 6904
total energy-change (2. order) :-0.2767922E+00 (-0.3580952E-01)
number of electron 2171.4913266 magnetization
augmentation part 265.2548719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
3.8766 2.9223 2.4320 2.0254 2.0254 1.1612 1.1612 1.1224 0.8577 0.6781
0.6781 0.7143 0.7143 0.5422 0.5422 0.5807 0.3444 0.3444 0.2180 0.4724
0.4724 0.4053 0.4053 0.3423 0.3004 0.3004 0.3009 0.2654 0.0732 0.2295
0.1817 0.1714
free energy = 0.662078029363E+05 energy without entropy= 0.662084412512E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 7096
total energy-change (2. order) : 0.1086668E+01 (-0.1597201E-01)
number of electron 2171.4911339 magnetization
augmentation part 265.1933391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8587
3.8384 3.1073 2.2855 1.9365 1.9365 1.1726 1.1726 1.2641 0.5736 0.5736
0.7945 0.6831 0.6831 0.6942 0.6942 0.4751 0.4751 0.5620 0.5620 0.6136
0.4914 0.4914 0.3960 0.3960 0.3418 0.3209 0.3209 0.2862 0.2649 0.2770
0.2770 0.1999 0.1773
free energy = 0.662088896046E+05 energy without entropy= 0.662095024173E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 8152
total energy-change (2. order) :-0.1328403E+01 (-0.6977234E-01)
number of electron 2171.4933933 magnetization
augmentation part 265.6585591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
3.8384 3.1060 2.2793 1.9318 1.9318 1.1741 1.1741 1.2708 0.5902 0.5902
0.7927 0.6852 0.6852 0.6928 0.6928 0.4858 0.4858 0.5629 0.5629 0.6144
0.4916 0.4916 0.3955 0.3955 0.3414 0.3219 0.3219 0.2865 0.2649 0.2765
0.2765 0.0421 0.2000 0.1774
free energy = 0.662075612017E+05 energy without entropy= 0.662080186970E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 5792
total energy-change (2. order) : 0.1942873E+01 (-0.6969821E-01)
number of electron 2171.4925748 magnetization
augmentation part 265.5994606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
3.8236 3.1287 2.2634 1.9377 1.9377 1.1698 1.1698 1.2816 0.5484 0.5484
0.7881 0.6817 0.6817 0.6901 0.6901 0.4766 0.4766 0.5631 0.5631 0.6168
0.4930 0.4930 0.1960 0.3964 0.3964 0.3226 0.3226 0.3410 0.2865 0.2649
0.2771 0.2771 0.1070 0.1999 0.1774
free energy = 0.662095040744E+05 energy without entropy= 0.662100146996E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 8152
total energy-change (2. order) :-0.5837560E-02 (-0.8656454E-02)
number of electron 2171.4928387 magnetization
augmentation part 265.6138969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
3.8502 3.0796 2.2813 1.9502 1.9502 1.1781 1.1781 1.2647 0.6368 0.6117
0.6117 0.7039 0.7039 0.7853 0.5450 0.5450 0.6822 0.6822 0.5749 0.5749
0.6173 0.4974 0.4974 0.3947 0.3947 0.3393 0.3393 0.3370 0.2867 0.2867
0.2649 0.2843 0.1999 0.1773 0.1936 0.1936
free energy = 0.662094982368E+05 energy without entropy= 0.662100230828E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) : 0.1737441E+00 (-0.9331707E-02)
number of electron 2171.4938793 magnetization
augmentation part 265.7191919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
3.7791 3.0839 2.3038 1.9425 1.9425 1.1847 1.1847 1.2498 0.8106 0.6893
0.6893 0.7202 0.7202 0.5833 0.5833 0.8011 0.6893 0.6893 0.5691 0.5691
0.6173 0.4936 0.4936 0.3886 0.3886 0.3015 0.3015 0.3198 0.3198 0.3394
0.2842 0.2842 0.2806 0.2647 0.1994 0.1782 0.1763
free energy = 0.662096719809E+05 energy without entropy= 0.662102342076E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 39) ---------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.2120291E+01 (-0.2218522E-01)
number of electron 2171.4927924 magnetization
augmentation part 265.6826941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
3.6289 3.1724 2.3562 1.9651 1.9651 1.0568 1.1966 1.1966 1.1949 0.7763
0.7763 0.6336 0.6336 0.7245 0.7245 0.8180 0.6930 0.6930 0.6209 0.5506
0.5506 0.4892 0.4892 0.4193 0.4193 0.3917 0.3917 0.3301 0.3301 0.3383
0.2851 0.2851 0.2648 0.2867 0.1773 0.2002 0.2064 0.2064
free energy = 0.662075516900E+05 energy without entropy= 0.662078575883E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 40) ---------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) : 0.9897193E+00 (-0.1257013E-01)
number of electron 2171.4932301 magnetization
augmentation part 265.7318003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
3.9460 2.7091 2.4283 1.9551 1.9551 1.0085 1.0085 1.1657 1.1657 1.2488
0.8338 0.8338 0.7927 0.7927 0.6517 0.6517 0.7921 0.7042 0.7042 0.5733
0.5733 0.6362 0.4936 0.4936 0.4617 0.4617 0.3895 0.3895 0.3274 0.3274
0.3313 0.3165 0.2815 0.2815 0.2649 0.2247 0.2247 0.1773 0.2009
free energy = 0.662085414092E+05 energy without entropy= 0.662089714185E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 41) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) : 0.2674835E+01 (-0.5603703E-01)
number of electron 2171.4957847 magnetization
augmentation part 265.7143760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8548
4.0241 2.6384 2.6384 1.9240 1.9240 1.0635 1.0635 1.1151 1.1151 1.1753
1.1753 0.8702 0.8702 1.0387 0.6944 0.6944 0.8725 0.7074 0.7074 0.5786
0.5786 0.6556 0.5171 0.5171 0.4939 0.4939 0.3897 0.3897 0.3561 0.3335
0.3335 0.3050 0.3050 0.2764 0.2657 0.2478 0.2478 0.1773 0.2157 0.2015
free energy = 0.662112162447E+05 energy without entropy= 0.662117629422E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 42) ---------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) : 0.1285920E+01 (-0.1454093E+00)
number of electron 2171.4945581 magnetization
augmentation part 265.7414762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
4.0189 2.8055 2.8055 2.0360 2.0360 1.2556 1.2556 1.0250 1.0250 1.2028
1.2028 0.8742 0.8742 0.7131 0.7131 0.9335 0.8393 0.7285 0.7285 0.6972
0.5798 0.5798 0.5209 0.5209 0.5067 0.5067 0.3906 0.3906 0.3448 0.3448
0.3507 0.3024 0.3024 0.2737 0.2737 0.2870 0.2648 0.2257 0.2257 0.1773
0.2010
free energy = 0.662125021643E+05 energy without entropy= 0.662129415975E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 43) ---------------------------------------
eigenvalue-minimisations : 7456
total energy-change (2. order) : 0.3901935E+01 (-0.2072474E+00)
number of electron 2171.4932500 magnetization
augmentation part 265.6428996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8618
3.9158 2.9872 2.7273 2.1423 2.1423 1.2904 1.2904 1.0234 1.0234 1.2167
1.2167 1.0472 0.8670 0.8670 0.7274 0.7274 0.7200 0.7200 0.7163 0.7163
0.5784 0.5784 0.5323 0.5323 0.4886 0.4886 0.4395 0.4395 0.3846 0.3846
0.3597 0.3240 0.3240 0.3084 0.3084 0.2671 0.2671 0.2511 0.2511 0.2229
0.1773 0.2013
free energy = 0.662164040993E+05 energy without entropy= 0.662171045326E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 44) ---------------------------------------
eigenvalue-minimisations : 6896
total energy-change (2. order) : 0.9714593E+00 (-0.1148684E+00)
number of electron 2171.4918570 magnetization
augmentation part 265.7816419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
3.5987 3.5987 2.5506 2.1621 2.1621 1.3184 1.3184 1.0200 1.0200 1.2657
1.2657 1.1518 0.8895 0.8895 0.7333 0.7333 0.7148 0.7148 0.7072 0.7072
0.6881 0.6881 0.5917 0.5917 0.5146 0.5146 0.4823 0.4823 0.3873 0.3873
0.3541 0.3470 0.3470 0.3183 0.3183 0.2892 0.2632 0.2632 0.2630 0.2448
0.2296 0.1773 0.2012
free energy = 0.662173755586E+05 energy without entropy= 0.662180101956E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 45) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.1507030E+01 (-0.1095993E+00)
number of electron 2171.4873618 magnetization
augmentation part 265.4905638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8921
3.7794 3.7794 2.9116 2.0487 2.0487 1.2598 1.2598 1.0181 1.0181 1.2861
1.2861 1.1552 1.1552 1.0055 1.0055 0.7966 0.7966 0.7265 0.7265 0.7562
0.7562 0.5850 0.5850 0.5932 0.5175 0.5175 0.5186 0.5186 0.3871 0.3871
0.4135 0.4135 0.3169 0.3169 0.3337 0.3337 0.2978 0.2611 0.2611 0.2634
0.2472 0.2285 0.1773 0.2012
free energy = 0.662188825890E+05 energy without entropy= 0.662195422834E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 46) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) :-0.3643419E+01 (-0.3078388E+00)
number of electron 2171.4920956 magnetization
augmentation part 265.6876982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
3.9072 3.9072 2.0098 2.0098 1.6686 1.6686 0.7713 0.7713 1.3131 0.8498
0.8498 1.0497 0.8986 0.8986 0.8944 0.8944 0.7708 0.7708 0.6063 0.6063
0.5324 0.5324 0.4669 0.4669 0.3948 0.3948 0.4086 0.4086 0.3453 0.3453
0.1720 0.1845 0.2873 0.2873 0.2602 0.2602 0.2942 0.2831 0.2215 0.2327
free energy = 0.662152391700E+05 energy without entropy= 0.662156388709E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 47) ---------------------------------------
eigenvalue-minimisations : 6760
total energy-change (2. order) : 0.5960364E+00 (-0.2783865E+00)
number of electron 2171.4933097 magnetization
augmentation part 265.5693980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8246
3.8967 3.8967 2.0098 2.0098 1.6000 1.6000 0.7841 0.7841 1.3160 1.0812
0.8264 0.8264 0.9365 0.9365 0.6623 0.6623 0.7516 0.7516 0.8544 0.8544
0.0460 0.5317 0.5317 0.4774 0.4774 0.3917 0.3917 0.1122 0.3995 0.3995
0.3578 0.3578 0.1830 0.2486 0.2486 0.2983 0.2983 0.2927 0.2677 0.2212
0.2359
free energy = 0.662158352065E+05 energy without entropy= 0.662163994632E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 48) ---------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) : 0.5582438E+00 (-0.9281615E-01)
number of electron 2171.4937235 magnetization
augmentation part 265.6067225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
3.9194 3.9194 1.9899 1.9899 1.5996 1.5996 0.7800 0.7800 1.1368 1.1368
0.8286 0.8286 0.9140 0.9140 0.9145 0.9145 0.6646 0.6646 0.7484 0.7484
0.0629 0.0629 0.5314 0.5314 0.4792 0.4792 0.3919 0.3919 0.3998 0.3998
0.1248 0.3568 0.3568 0.1825 0.2482 0.2482 0.2984 0.2984 0.2929 0.2674
0.2324 0.2235
free energy = 0.662163934502E+05 energy without entropy= 0.662169695407E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 49) ---------------------------------------
eigenvalue-minimisations : 8640
total energy-change (2. order) : 0.3950337E+00 (-0.2589122E-01)
number of electron 2171.4936505 magnetization
augmentation part 265.5833842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7974
3.9543 3.9543 2.0164 2.0164 1.6076 1.6076 0.7734 0.7734 1.1790 1.1790
0.8272 0.8272 0.9270 0.9270 0.6656 0.6656 0.7489 0.7489 0.8686 0.8686
0.1337 0.5293 0.5293 0.4800 0.4800 0.1346 0.1346 0.3915 0.3915 0.4002
0.4002 0.1361 0.3568 0.3568 0.1825 0.2486 0.2486 0.2994 0.2994 0.2928
0.2693 0.2322 0.2235
free energy = 0.662167884839E+05 energy without entropy= 0.662173783274E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 50) ---------------------------------------
eigenvalue-minimisations : 8488
total energy-change (2. order) : 0.8419343E+00 (-0.7727286E-02)
number of electron 2171.4934972 magnetization
augmentation part 265.5916953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
4.2371 3.7359 1.9605 1.9605 1.6247 1.6247 0.6459 0.6459 1.1739 1.1739
0.8344 0.8344 0.6742 0.6742 0.7861 0.7861 0.9567 0.9567 0.8791 0.8791
0.2275 0.3852 0.3852 0.5584 0.5584 0.4721 0.4721 0.3757 0.3757 0.4005
0.4005 0.1405 0.3564 0.3564 0.1830 0.2540 0.2540 0.3043 0.2939 0.2939
0.2495 0.2495 0.2565 0.2222
free energy = 0.662176304183E+05 energy without entropy= 0.662182080494E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 51) ---------------------------------------
eigenvalue-minimisations : 7368
total energy-change (2. order) : 0.2310908E+01 (-0.3532814E-01)
number of electron 2171.4933021 magnetization
augmentation part 265.7469207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
4.2200 2.7140 1.5512 1.5512 1.1026 1.1026 1.5671 1.5231 1.0108 1.0108
0.8868 0.8868 0.5392 0.5392 0.2477 0.6656 0.6656 0.7346 0.7346 0.5437
0.5437 0.4432 0.4432 0.2091 0.2091 0.3978 0.3978 0.4051 0.3526 0.3526
0.3738 0.1526 0.1844 0.2186 0.2186 0.2455 0.2455 0.2515 0.2945 0.2945
free energy = 0.662199413263E+05 energy without entropy= 0.662205570987E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 52) ---------------------------------------
eigenvalue-minimisations : 7392
total energy-change (2. order) :-0.2906778E+01 (-0.3432121E+00)
number of electron 2171.4972526 magnetization
augmentation part 266.2713432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
4.2927 2.7018 1.1264 1.1264 1.5197 1.5197 1.6030 1.6030 1.0283 1.0283
0.8621 0.8621 0.6157 0.6157 0.2155 0.6120 0.6120 0.6764 0.6764 0.5989
0.5653 0.5653 0.4389 0.4389 0.2307 0.2307 0.3827 0.3827 0.3556 0.3556
0.1073 0.3558 0.2612 0.2612 0.2984 0.2984 0.2849 0.1783 0.1783 0.1701
0.2010
free energy = 0.662170345484E+05 energy without entropy= 0.662179268807E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 53) ---------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) : 0.5981155E+00 (-0.4622598E+00)
number of electron 2171.4975328 magnetization
augmentation part 266.4564176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
4.3184 2.6665 1.6994 1.5599 1.5599 1.1261 1.1261 1.4967 0.9690 0.9690
0.8983 0.8983 0.6305 0.6305 0.6309 0.6309 0.1730 0.1730 0.6843 0.6843
0.5939 0.5556 0.5556 0.4310 0.4310 0.2312 0.2312 0.3864 0.3864 0.3717
0.3717 0.1566 0.1566 0.3421 0.2634 0.2634 0.3022 0.3022 0.2838 0.1846
0.2229 0.2053
free energy = 0.662176326639E+05 energy without entropy= 0.662185450170E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 54) ---------------------------------------
eigenvalue-minimisations : 8552
total energy-change (2. order) :-0.2409705E+00 (-0.1073287E+00)
number of electron 2171.4976958 magnetization
augmentation part 266.4188738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7289
4.3183 2.6551 1.5817 1.5817 1.1623 1.1623 1.6496 1.4977 0.9937 0.9937
0.9051 0.9051 0.2458 0.5269 0.5269 0.6234 0.6234 0.3797 0.3797 0.7164
0.6270 0.6270 0.5559 0.5559 0.4666 0.4666 0.2257 0.2257 0.3818 0.3818
0.3310 0.3310 0.1629 0.1629 0.3460 0.1905 0.2715 0.2715 0.2912 0.2912
0.2679 0.2798 0.2036
free energy = 0.662173916934E+05 energy without entropy= 0.662182818631E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 55) ---------------------------------------
eigenvalue-minimisations : 6860
total energy-change (2. order) : 0.1768076E+01 (-0.2158529E-01)
number of electron 2171.4965599 magnetization
augmentation part 266.3084010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
4.2847 2.7039 1.7235 1.7235 1.2562 1.2562 1.5867 1.5867 1.0511 1.0511
0.5976 0.5976 0.8778 0.8778 0.7308 0.7308 0.2732 0.6943 0.6943 0.7126
0.7126 0.4367 0.4367 0.5491 0.5491 0.2431 0.2431 0.4546 0.4546 0.1641
0.1641 0.4040 0.3475 0.3475 0.2484 0.2484 0.1881 0.2043 0.3480 0.2598
0.2598 0.3106 0.3106 0.2793
free energy = 0.662191597697E+05 energy without entropy= 0.662200304837E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 56) ---------------------------------------
eigenvalue-minimisations : 7984
total energy-change (2. order) : 0.5344357E+01 (-0.1578268E+00)
number of electron 2171.4970090 magnetization
augmentation part 266.3494698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
3.8871 2.3113 1.7380 1.7380 1.6436 1.1763 1.1763 1.0173 1.0173 0.7992
0.7992 0.5472 0.5472 0.7340 0.7340 0.8706 0.8706 0.2363 0.5492 0.5492
0.4413 0.4413 0.1238 0.1238 0.2476 0.2476 0.2577 0.2577 0.4195 0.4195
0.3391 0.3391 0.1375 0.2525 0.2525 0.3502 0.2097 0.3013 0.3013 0.2819
free energy = 0.662245041271E+05 energy without entropy= 0.662254345869E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 57) ---------------------------------------
eigenvalue-minimisations : 7792
total energy-change (2. order) :-0.1476302E+02 (-0.8008036E+00)
number of electron 2171.4875274 magnetization
augmentation part 265.4030269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
3.9892 2.2582 1.7565 1.7565 1.6358 1.1013 1.1013 0.9650 0.9650 0.8307
0.8307 0.5555 0.5555 0.7359 0.7359 0.8679 0.8679 0.2351 0.5488 0.5488
0.3671 0.3671 0.4385 0.4385 0.2208 0.2208 0.1189 0.1189 0.4136 0.4136
0.3980 0.3428 0.3428 0.1467 0.2601 0.2601 0.2041 0.2735 0.2735 0.3046
0.2804
free energy = 0.662097411086E+05 energy without entropy= 0.662098931476E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 58) ---------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) : 0.7884842E+01 (-0.5936024E+00)
number of electron 2171.4887233 magnetization
augmentation part 265.3836664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
4.0907 2.1196 1.8514 1.8514 1.6503 0.9801 0.9801 1.0361 1.0361 0.6431
0.6431 0.9806 0.9806 0.7453 0.7453 0.2304 0.5174 0.5174 0.7643 0.7643
0.4738 0.4738 0.4981 0.4981 0.2245 0.2245 0.1167 0.1167 0.3590 0.3590
0.4190 0.4019 0.2968 0.2968 0.3627 0.1457 0.2585 0.2585 0.2001 0.2949
0.2787 0.2787
free energy = 0.662176259507E+05 energy without entropy= 0.662180714390E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 59) ---------------------------------------
eigenvalue-minimisations : 8072
total energy-change (2. order) :-0.2663386E+01 (-0.2150860E+00)
number of electron 2171.4893032 magnetization
augmentation part 265.2897357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7293
4.0591 2.1409 1.8700 1.8700 1.6538 1.3093 1.3093 1.0406 1.0406 1.0275
1.0275 0.6116 0.6116 0.6840 0.6840 0.7425 0.7425 0.2299 0.7209 0.7209
0.5044 0.5044 0.5101 0.5101 0.3350 0.3350 0.2304 0.2304 0.1176 0.1176
0.3899 0.3899 0.1445 0.3653 0.3653 0.3743 0.2591 0.2591 0.2020 0.2641
0.2641 0.3110 0.2809
free energy = 0.662149625648E+05 energy without entropy= 0.662152612160E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 60) ---------------------------------------
eigenvalue-minimisations : 7528
total energy-change (2. order) : 0.5905324E+01 (-0.1916530E+00)
number of electron 2171.4901686 magnetization
augmentation part 265.5182441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
4.0631 1.6142 1.6142 2.0213 2.0213 1.8496 1.8496 1.0368 1.0368 0.6396
0.6396 0.9788 0.9788 0.7048 0.7048 0.8117 0.8117 0.6683 0.6683 0.2240
0.8165 0.5369 0.5369 0.3558 0.3558 0.4719 0.2235 0.2235 0.1164 0.1164
0.3715 0.3715 0.1438 0.4142 0.2594 0.2594 0.3568 0.3568 0.2000 0.3528
0.3272 0.2720 0.2720 0.2819
free energy = 0.662208678887E+05 energy without entropy= 0.662216191079E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 61) ---------------------------------------
eigenvalue-minimisations : 7024
total energy-change (2. order) : 0.1514100E+00 (-0.3060145E+00)
number of electron 2171.4969740 magnetization
augmentation part 265.9901552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
3.4168 2.2183 1.8660 1.8660 1.2911 1.2911 1.1035 1.1035 1.2295 1.0494
0.6175 0.6175 0.6906 0.6906 0.7964 0.7964 0.6998 0.6998 0.0884 0.3664
0.3664 0.5001 0.5001 0.4900 0.4900 0.4661 0.3122 0.3122 0.1690 0.1690
0.1295 0.1483 0.3485 0.3290 0.3290 0.2985 0.2985 0.2733 0.2191 0.2377
free energy = 0.662210192988E+05 energy without entropy= 0.662218393160E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 62) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) :-0.5716586E+01 (-0.3123030E+00)
number of electron 2171.4926564 magnetization
augmentation part 265.2567426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
3.3956 2.3611 1.8389 1.8389 1.3005 1.3005 1.1077 1.1077 1.2958 0.6265
0.6265 1.0173 0.7038 0.7038 0.7817 0.7817 0.0852 0.6676 0.6676 0.5711
0.5711 0.3716 0.3716 0.5938 0.5139 0.5139 0.1232 0.1519 0.1519 0.3043
0.3043 0.1522 0.4264 0.3502 0.3502 0.2965 0.2965 0.3317 0.2730 0.2209
0.2374
free energy = 0.662153027125E+05 energy without entropy= 0.662155344729E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 63) ---------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) : 0.2095688E+01 (-0.3084471E+00)
number of electron 2171.4996793 magnetization
augmentation part 265.8354574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
3.4562 2.3626 1.8952 1.8952 1.2492 1.2492 1.2963 1.0228 1.0228 1.0419
0.9380 0.9380 0.5945 0.5945 0.7599 0.7599 0.0977 0.4089 0.4089 0.6323
0.6323 0.5738 0.5738 0.5246 0.5246 0.1244 0.1244 0.0697 0.5037 0.4409
0.1586 0.3535 0.3535 0.2972 0.2972 0.3548 0.3235 0.3235 0.2176 0.2176
0.2656 0.2389
free energy = 0.662173984010E+05 energy without entropy= 0.662181051979E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 64) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.2318538E+01 (-0.1841552E+00)
number of electron 2171.4991054 magnetization
augmentation part 265.5077568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
3.4566 2.3830 1.8940 1.8940 1.2592 1.2592 1.1971 1.1971 1.0168 1.0168
0.9057 0.9057 0.5843 0.5843 0.7650 0.7650 0.6550 0.6550 0.5540 0.5540
0.5199 0.5199 0.4020 0.4020 0.0850 0.1959 0.1959 0.4909 0.0975 0.0975
0.4475 0.3439 0.3439 0.1552 0.3050 0.3050 0.3512 0.3244 0.3244 0.2194
0.2194 0.2653 0.2353
free energy = 0.662150798626E+05 energy without entropy= 0.662158716057E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 65) ---------------------------------------
eigenvalue-minimisations : 8264
total energy-change (2. order) : 0.1083371E+01 (-0.7048506E-01)
number of electron 2171.4985354 magnetization
augmentation part 265.6762927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7075
3.4503 2.3817 1.8427 1.8427 1.2596 1.2596 1.2106 1.2106 1.0067 1.0067
0.8987 0.8987 0.7983 0.7983 0.6792 0.6792 0.3809 0.3809 0.0892 0.6797
0.6797 0.4031 0.4031 0.5321 0.5321 0.5509 0.4787 0.4787 0.0825 0.4321
0.3456 0.3456 0.1780 0.1780 0.3328 0.3328 0.3389 0.3242 0.3242 0.1715
0.2110 0.2110 0.2650 0.2424
free energy = 0.662161632340E+05 energy without entropy= 0.662169119388E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 66) ---------------------------------------
eigenvalue-minimisations : 8072
total energy-change (2. order) : 0.6294733E-01 (-0.3910754E-01)
number of electron 2171.5008351 magnetization
augmentation part 265.6632643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6950
3.0082 1.9677 1.9677 1.6300 1.6300 1.2366 1.2366 0.6043 0.6043 1.1219
0.7871 0.7871 0.6948 0.6948 0.7327 0.7327 0.7279 0.7279 0.0563 0.6181
0.6181 0.3704 0.3704 0.4811 0.4811 0.2740 0.2740 0.3492 0.3492 0.0854
0.1020 0.4093 0.3863 0.3146 0.3146 0.1834 0.1834 0.1840 0.2642 0.2383
free energy = 0.662162261814E+05 energy without entropy= 0.662169754760E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 67) ---------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) : 0.4303427E+01 (-0.2071849E+00)
number of electron 2171.5025895 magnetization
augmentation part 265.5352772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
3.0003 1.9552 1.9552 1.7749 1.7749 1.2777 1.2777 0.6320 0.6320 1.1306
0.8229 0.8229 0.7046 0.7046 0.7681 0.7681 0.7354 0.7354 0.0638 0.5910
0.5910 0.5015 0.5015 0.3821 0.3821 0.2815 0.2815 0.3455 0.3455 0.0884
0.1333 0.1333 0.4078 0.3695 0.3254 0.3254 0.1935 0.1935 0.2645 0.2350
0.2444
free energy = 0.662205296082E+05 energy without entropy= 0.662209862517E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 68) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) : 0.6185586E+00 (-0.1750142E+00)
number of electron 2171.5033384 magnetization
augmentation part 265.9226777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
3.0770 1.8923 1.8923 1.7964 1.7964 1.2607 1.2607 1.2699 0.5497 0.5497
0.7927 0.7927 0.7191 0.7191 0.7382 0.7382 0.7461 0.7461 0.6676 0.6676
0.0749 0.6373 0.3116 0.3116 0.4909 0.4909 0.5532 0.1361 0.1361 0.0960
0.4041 0.3618 0.3618 0.2162 0.2162 0.3655 0.3228 0.3228 0.1970 0.2431
0.2431 0.2784
free energy = 0.662211481667E+05 energy without entropy= 0.662219977141E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 69) ---------------------------------------
eigenvalue-minimisations : 7896
total energy-change (2. order) : 0.1053062E+01 (-0.1573839E+00)
number of electron 2171.5018309 magnetization
augmentation part 265.9527828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.8276 1.9000 1.9000 1.6668 1.6668 1.3273 1.3273 1.2919 0.9579 0.9579
0.5766 0.5766 1.0011 0.7061 0.7061 0.7797 0.7797 0.7122 0.7122 0.0653
0.6855 0.5712 0.5712 0.3427 0.3427 0.5612 0.5612 0.1333 0.1333 0.4381
0.1048 0.3685 0.3685 0.3073 0.3073 0.3511 0.3511 0.2249 0.2249 0.1965
0.2440 0.2440 0.2799
free energy = 0.662222012283E+05 energy without entropy= 0.662232006627E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 70) ---------------------------------------
eigenvalue-minimisations : 6328
total energy-change (2. order) :-0.1607344E+01 (-0.1731793E+00)
number of electron 2171.4983467 magnetization
augmentation part 265.7376768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
2.8147 2.1143 1.7169 1.7169 1.7083 1.7083 1.2211 1.2211 1.0161 1.0161
0.9425 0.9425 1.0676 0.7291 0.7291 0.4906 0.4906 0.7026 0.7026 0.5367
0.5367 0.0736 0.6478 0.6478 0.2704 0.2704 0.4917 0.4917 0.3366 0.3366
0.4007 0.4007 0.1347 0.1347 0.1232 0.3727 0.3180 0.3180 0.2276 0.2276
0.2703 0.2195 0.2195 0.2116
free energy = 0.662205938841E+05 energy without entropy= 0.662214938774E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 71) ---------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) : 0.9042543E-01 (-0.8749576E-01)
number of electron 2171.4966696 magnetization
augmentation part 265.9373759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.7752 2.2371 2.2371 1.5959 1.5959 1.4745 1.0994 1.0994 1.2778 0.7338
0.7338 1.0296 0.5948 0.5948 0.6216 0.6216 0.5956 0.5956 0.0817 0.3548
0.3548 0.5163 0.5163 0.3984 0.3984 0.1489 0.1489 0.1224 0.1837 0.1837
0.2648 0.2648 0.4276 0.3662 0.3662 0.2270 0.2492 0.2904 0.3359 0.3691
free energy = 0.662206843095E+05 energy without entropy= 0.662216270259E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 72) ---------------------------------------
eigenvalue-minimisations : 7604
total energy-change (2. order) :-0.1533366E+01 (-0.1407590E+00)
number of electron 2171.4906401 magnetization
augmentation part 265.6411938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.8151 2.2355 2.2355 1.5661 1.5661 1.5045 1.1459 1.1459 1.3378 1.0752
0.6951 0.6951 0.6693 0.6693 0.6455 0.6455 0.5665 0.5665 0.0720 0.2644
0.2644 0.4302 0.4302 0.2379 0.2379 0.1338 0.1338 0.1116 0.4954 0.4954
0.2851 0.2851 0.2190 0.4264 0.3980 0.3558 0.3558 0.2673 0.3008 0.3008
0.3494
free energy = 0.662191509435E+05 energy without entropy= 0.662199739882E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 73) ---------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) : 0.1488106E+00 (-0.1030752E+00)
number of electron 2171.4913748 magnetization
augmentation part 265.5102122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
2.7935 2.2390 2.2390 1.5334 1.5334 1.4732 1.3964 1.1414 1.1414 1.1128
0.6999 0.6999 0.6679 0.6679 0.1383 0.7169 0.7169 0.0412 0.5423 0.5423
0.3516 0.3516 0.1151 0.1151 0.1128 0.1830 0.1830 0.2619 0.2619 0.4361
0.4361 0.4987 0.4987 0.2309 0.2667 0.2667 0.4022 0.4022 0.3974 0.3388
0.3544 0.3544
free energy = 0.662192997542E+05 energy without entropy= 0.662201627401E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 74) ---------------------------------------
eigenvalue-minimisations : 7688
total energy-change (2. order) : 0.1660061E+00 (-0.3186903E-01)
number of electron 2171.4913632 magnetization
augmentation part 265.4980053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6797
2.8297 2.2433 2.2433 1.4718 1.4718 1.3883 1.3883 1.1494 1.1494 1.1084
0.6732 0.6732 0.7130 0.7130 0.7246 0.7246 0.2257 0.2257 0.0966 0.5144
0.5144 0.5693 0.5693 0.3447 0.3447 0.1129 0.1431 0.1431 0.2083 0.2083
0.2611 0.2611 0.4044 0.4044 0.2312 0.2725 0.2725 0.3540 0.3540 0.3947
0.3947 0.3982 0.3393
free energy = 0.662194657603E+05 energy without entropy= 0.662203236105E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 75) ---------------------------------------
eigenvalue-minimisations : 7784
total energy-change (2. order) :-0.2052489E+00 (-0.1056661E-01)
number of electron 2171.4932311 magnetization
augmentation part 265.6002088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.8756 2.2366 2.2366 1.5454 1.5454 1.6455 1.6455 0.7784 0.7784 0.9688
0.9688 1.1023 0.5735 0.5735 0.6102 0.6102 0.7978 0.7978 0.0874 0.5045
0.5045 0.5552 0.5552 0.4015 0.4015 0.1492 0.1492 0.0956 0.1211 0.3189
0.3189 0.2438 0.2438 0.3924 0.3924 0.3904 0.3904 0.2014 0.2348 0.4145
0.4145 0.4043 0.3007 0.3263
free energy = 0.662192605114E+05 energy without entropy= 0.662201923390E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 76) ---------------------------------------
eigenvalue-minimisations : 8376
total energy-change (2. order) :-0.7599031E+00 (-0.1871205E-01)
number of electron 2171.4944373 magnetization
augmentation part 265.4126672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7225
2.9367 2.3121 2.1292 2.1292 1.8010 1.4304 1.4304 0.8304 0.8304 1.0305
0.8348 0.8348 0.5975 0.5975 0.7885 0.7885 0.4565 0.4565 0.5691 0.5691
0.0379 0.5063 0.5063 0.4915 0.0587 0.2590 0.2590 0.3153 0.3153 0.1281
0.1682 0.1682 0.3849 0.3635 0.3253 0.3253 0.2090 0.2090 0.2744 0.2398
free energy = 0.662185006082E+05 energy without entropy= 0.662194432213E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 77) ---------------------------------------
eigenvalue-minimisations : 7880
total energy-change (2. order) : 0.1759923E-01 (-0.1026928E+00)
number of electron 2171.4998265 magnetization
augmentation part 265.7160105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.9465 2.3274 2.1633 2.1633 1.6819 1.4335 1.4335 0.8192 0.8192 1.0841
0.7779 0.7779 0.6316 0.6316 0.8532 0.8532 0.4530 0.4530 0.5688 0.5688
0.5923 0.5923 0.0383 0.5123 0.4145 0.4145 0.2756 0.2756 0.0601 0.1579
0.1579 0.1294 0.3729 0.3366 0.3366 0.2785 0.2785 0.1950 0.2756 0.2265
0.2265
free energy = 0.662185182075E+05 energy without entropy= 0.662195324022E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 78) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.3093513E+00 (-0.7884394E-01)
number of electron 2171.4998154 magnetization
augmentation part 265.6850328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.9773 2.3253 2.1872 2.1872 1.5418 1.5418 1.5003 0.8525 0.8525 1.0718
0.8752 0.8752 0.7709 0.7709 0.6241 0.6241 0.7012 0.7012 0.4363 0.4363
0.0424 0.5677 0.5677 0.0614 0.2736 0.2736 0.5129 0.4449 0.4114 0.4114
0.1406 0.1406 0.1338 0.3653 0.3653 0.2340 0.2340 0.3323 0.3323 0.2128
0.2763 0.2411
free energy = 0.662182088562E+05 energy without entropy= 0.662193397416E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 79) ---------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.1034091E+01 (-0.6085912E-01)
number of electron 2171.4985228 magnetization
augmentation part 265.9128520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
3.0169 2.3633 2.1082 2.1082 1.6570 1.6570 1.2399 1.2399 0.7977 0.7977
1.0719 0.9222 0.9222 0.8118 0.6564 0.6564 0.5291 0.5291 0.0410 0.5535
0.5535 0.5293 0.5293 0.2958 0.2958 0.4802 0.4802 0.5084 0.0785 0.1014
0.3753 0.3753 0.3847 0.3847 0.1640 0.1640 0.2750 0.2750 0.1990 0.1990
0.2764 0.2764 0.2760
free energy = 0.662192429477E+05 energy without entropy= 0.662202501046E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 80) ---------------------------------------
eigenvalue-minimisations : 7232
total energy-change (2. order) : 0.1151912E+01 (-0.5018166E-01)
number of electron 2171.4957617 magnetization
augmentation part 265.8795950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
3.0218 2.3790 2.1052 2.1052 1.7141 1.7141 0.8265 0.8265 1.0155 1.0155
1.0877 1.0877 0.9741 0.6836 0.6836 0.5135 0.5135 0.7561 0.5302 0.5302
0.0392 0.6257 0.6257 0.5467 0.5467 0.2766 0.2766 0.5155 0.0657 0.3809
0.3809 0.1155 0.1155 0.2077 0.2077 0.1714 0.3517 0.3517 0.3765 0.2119
0.3087 0.3087 0.2628 0.2794
free energy = 0.662203948598E+05 energy without entropy= 0.662214724618E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 81) ---------------------------------------
eigenvalue-minimisations : 6992
total energy-change (2. order) :-0.4288155E+00 (-0.2824982E-01)
number of electron 2171.4954895 magnetization
augmentation part 265.9033941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.9631 2.3363 2.3047 1.8577 1.8577 1.6525 1.1144 1.1144 1.2193 0.8451
0.8451 0.6493 0.6493 0.5051 0.5051 0.7166 0.7166 0.5745 0.5745 0.4001
0.4001 0.0177 0.5123 0.5123 0.4281 0.4281 0.4537 0.2105 0.2105 0.0809
0.1289 0.1738 0.1738 0.1850 0.3369 0.3369 0.2921 0.2921 0.2923 0.2615
free energy = 0.662199660443E+05 energy without entropy= 0.662210870512E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 82) ---------------------------------------
eigenvalue-minimisations : 8276
total energy-change (2. order) : 0.5574710E+00 (-0.3784382E-01)
number of electron 2171.4948779 magnetization
augmentation part 265.8227082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
2.8918 2.4191 2.2056 1.9797 1.6391 1.6391 1.1495 1.1495 1.3613 1.1982
0.6974 0.6974 0.5095 0.5095 0.7477 0.7477 0.7081 0.5761 0.5761 0.0196
0.4373 0.4373 0.5648 0.4775 0.4775 0.4813 0.4471 0.2325 0.2325 0.1033
0.1033 0.1955 0.1955 0.1773 0.3199 0.3199 0.3412 0.3412 0.2578 0.2992
0.2992
free energy = 0.662205235153E+05 energy without entropy= 0.662215324609E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 83) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.1129035E+01 (-0.4369848E-01)
number of electron 2171.4953159 magnetization
augmentation part 265.7563953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7331
2.9135 2.4166 2.2131 1.8980 1.5695 1.5695 1.4379 1.4379 1.1693 1.1693
0.7268 0.7268 0.5025 0.5025 0.6825 0.6825 0.6966 0.6966 0.6604 0.0173
0.5632 0.5632 0.3551 0.3551 0.2733 0.2733 0.4264 0.4264 0.4775 0.4775
0.0721 0.3712 0.3712 0.1666 0.1666 0.1341 0.3060 0.3060 0.2932 0.2932
0.2602 0.1714
free energy = 0.662216525502E+05 energy without entropy= 0.662226224508E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 84) ---------------------------------------
eigenvalue-minimisations : 7236
total energy-change (2. order) :-0.3130364E-01 (-0.2834656E-01)
number of electron 2171.4953266 magnetization
augmentation part 265.8064277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
2.9060 2.4082 2.1989 1.8636 1.5952 1.5952 1.1674 1.1674 1.3940 1.3940
0.7804 0.7804 0.7090 0.7090 0.4735 0.4735 0.7307 0.7307 0.2493 0.2493
0.0069 0.6473 0.0334 0.4690 0.4690 0.3471 0.3471 0.5136 0.5136 0.5027
0.5027 0.1360 0.1360 0.1228 0.3767 0.3767 0.3235 0.3235 0.3124 0.3124
0.2246 0.2246 0.2570
free energy = 0.662216212465E+05 energy without entropy= 0.662226089930E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 85) ---------------------------------------
eigenvalue-minimisations : 8120
total energy-change (2. order) :-0.6725407E-01 (-0.9762920E-02)
number of electron 2171.4954586 magnetization
augmentation part 265.8160453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
2.8980 2.4086 2.2140 1.8680 1.6361 1.6361 1.1657 1.1657 1.3511 1.3511
0.7826 0.7826 0.6910 0.6910 0.7263 0.7263 0.4701 0.4701 0.2992 0.2992
0.6518 0.4889 0.4889 0.0222 0.4964 0.4964 0.4950 0.4950 0.3471 0.3471
0.0744 0.0744 0.1503 0.1503 0.1322 0.3805 0.3805 0.3223 0.3223 0.3165
0.3165 0.2225 0.2225 0.2560
free energy = 0.662215539925E+05 energy without entropy= 0.662225442097E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 86) ---------------------------------------
eigenvalue-minimisations : 8316
total energy-change (2. order) : 0.2764535E-01 (-0.2561488E-02)
number of electron 2171.4957343 magnetization
augmentation part 265.8355317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.9426 2.3531 2.1133 1.6421 1.6176 1.6176 0.9364 0.9364 0.8239 0.8239
0.9398 0.9398 0.5089 0.5089 0.7204 0.7204 0.0923 0.4327 0.4327 0.0293
0.5040 0.5040 0.5429 0.4183 0.4183 0.1141 0.1141 0.4218 0.4218 0.1157
0.1157 0.3282 0.3282 0.2709 0.2709 0.2777 0.2777 0.1776 0.2525 0.3124
free energy = 0.662215816378E+05 energy without entropy= 0.662225816508E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 87) ---------------------------------------
eigenvalue-minimisations : 7776
total energy-change (2. order) :-0.3006132E+00 (-0.6989004E-02)
number of electron 2171.4952466 magnetization
augmentation part 265.8173437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.9444 2.3946 2.1569 1.6345 1.5895 1.5895 1.0548 1.0548 0.8173 0.8173
0.8737 0.8737 0.9170 0.9170 0.5189 0.5189 0.0962 0.5124 0.5124 0.3818
0.3818 0.0568 0.4841 0.4841 0.1969 0.1969 0.4904 0.1237 0.1237 0.1118
0.1118 0.4125 0.3701 0.3701 0.1765 0.2784 0.2784 0.3384 0.3384 0.2633
0.3135
free energy = 0.662212810246E+05 energy without entropy= 0.662222111377E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 88) ---------------------------------------
eigenvalue-minimisations : 7320
total energy-change (2. order) :-0.4186510E+00 (-0.1756086E-01)
number of electron 2171.4938956 magnetization
augmentation part 265.7037707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
2.8397 2.3999 2.0069 2.0069 1.5772 1.5772 1.1351 1.1351 0.8220 0.8220
0.9486 0.9486 0.9811 0.9811 0.5169 0.5169 0.1333 0.0536 0.5130 0.5130
0.3742 0.3742 0.0401 0.0401 0.1642 0.1642 0.1141 0.1141 0.4624 0.4624
0.4895 0.3913 0.3913 0.1788 0.2820 0.2820 0.3971 0.3971 0.3427 0.3427
0.2649 0.2917
free energy = 0.662208623736E+05 energy without entropy= 0.662217436867E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 89) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) : 0.1407703E+00 (-0.4510525E-02)
number of electron 2171.4939401 magnetization
augmentation part 265.6917443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
2.8176 2.3587 2.0164 2.0164 1.5887 1.5887 1.1344 1.1344 0.8204 0.8204
0.9822 0.9822 0.9724 0.9724 0.5275 0.5275 0.5601 0.5601 0.1458 0.1458
0.0711 0.3700 0.3700 0.0304 0.4883 0.4484 0.4484 0.4056 0.4056 0.1727
0.1727 0.3947 0.3947 0.3405 0.3405 0.2786 0.2786 0.0989 0.1086 0.1657
0.2084 0.2628 0.2579
free energy = 0.662210031439E+05 energy without entropy= 0.662218801646E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 90) ---------------------------------------
eigenvalue-minimisations : 8048
total energy-change (2. order) : 0.1207049E+00 (-0.1144627E-02)
number of electron 2171.4940484 magnetization
augmentation part 265.6989829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.8144 2.2939 2.0399 2.0399 1.5778 1.5778 1.1305 1.1305 0.8503 0.8503
0.9892 0.9892 0.9847 0.9847 0.5467 0.5467 0.2335 0.2335 0.5373 0.5373
0.0597 0.1125 0.1125 0.3611 0.3611 0.4604 0.4604 0.4883 0.4115 0.4115
0.2339 0.2339 0.3824 0.3824 0.3458 0.3458 0.2571 0.2571 0.0960 0.1122
0.1600 0.2436 0.2436 0.2679
free energy = 0.662211238488E+05 energy without entropy= 0.662220039300E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 91) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.2303934E+00 (-0.1142413E-02)
number of electron 2171.4944810 magnetization
augmentation part 265.7650265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7151
2.5011 2.2015 1.8701 1.8701 1.8093 1.8093 1.3261 0.9427 0.9427 1.0178
1.0178 0.4950 0.4950 0.9570 0.7946 0.7946 0.6483 0.6483 0.0856 0.3256
0.3256 0.5109 0.5109 0.0266 0.0713 0.1686 0.1686 0.3825 0.3825 0.2921
0.2921 0.4618 0.2036 0.2695 0.2695 0.3483 0.3483 0.2942 0.3629 0.3629
free energy = 0.662213542422E+05 energy without entropy= 0.662222799802E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 92) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.3645301E+01 (-0.2544011E+00)
number of electron 2171.5038322 magnetization
augmentation part 265.9187254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.5519 2.2175 1.8587 1.8587 1.8720 1.8720 1.5325 1.3541 1.3541 0.8900
0.8900 0.5004 0.5004 0.8166 0.8166 0.7949 0.7949 0.0830 0.3045 0.3045
0.5704 0.5704 0.4880 0.4880 0.0268 0.0724 0.1540 0.1540 0.4858 0.3825
0.3825 0.2923 0.2923 0.2909 0.2909 0.3784 0.3784 0.3659 0.2164 0.3026
0.2609
free energy = 0.662177089415E+05 energy without entropy= 0.662184693882E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 93) ---------------------------------------
eigenvalue-minimisations : 7112
total energy-change (2. order) : 0.4232155E+01 (-0.2155359E+00)
number of electron 2171.5039809 magnetization
augmentation part 266.2556546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.5456 2.2007 1.9775 1.9775 1.8491 1.8491 1.6705 1.4507 1.4507 0.7818
0.7818 0.4330 0.4330 0.8334 0.8334 0.8152 0.8152 0.5707 0.5707 0.4877
0.4877 0.2737 0.2737 0.0110 0.0110 0.0298 0.3299 0.3299 0.5016 0.1274
0.1274 0.3538 0.3538 0.2791 0.2791 0.3730 0.3730 0.3900 0.3661 0.3008
0.2316 0.2316
free energy = 0.662219410966E+05 energy without entropy= 0.662230249747E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 94) ---------------------------------------
eigenvalue-minimisations : 7208
total energy-change (2. order) : 0.6127565E+00 (-0.1915564E+00)
number of electron 2171.5043780 magnetization
augmentation part 266.2964350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.6176 2.2029 1.9904 1.9904 1.8434 1.8434 1.5935 1.4829 1.4829 0.7778
0.7778 0.4217 0.4217 0.8417 0.8417 0.8156 0.8156 0.1233 0.1233 0.3366
0.3366 0.5793 0.5793 0.5346 0.5346 0.0282 0.3903 0.3903 0.4878 0.0695
0.1614 0.1614 0.2723 0.2723 0.3192 0.3192 0.3675 0.3593 0.3593 0.1945
0.2999 0.2999 0.2426
free energy = 0.662225538531E+05 energy without entropy= 0.662236472152E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 95) ---------------------------------------
eigenvalue-minimisations : 8304
total energy-change (2. order) :-0.7040119E-01 (-0.6956197E-01)
number of electron 2171.5047960 magnetization
augmentation part 266.3395098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
2.5993 2.2064 2.0607 2.0607 1.8222 1.8222 1.5445 1.4615 1.4615 0.7794
0.7794 0.4518 0.4518 0.9023 0.9023 0.7956 0.7956 0.3363 0.3363 0.5870
0.5870 0.0839 0.5307 0.5307 0.3914 0.3914 0.4071 0.4071 0.0279 0.1869
0.1869 0.0845 0.4790 0.2760 0.2760 0.1593 0.3565 0.3565 0.3850 0.3609
0.3609 0.2335 0.2335 0.2880
free energy = 0.662224834519E+05 energy without entropy= 0.662235813667E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 96) ---------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) : 0.5909498E+00 (-0.2171874E-01)
number of electron 2171.5042694 magnetization
augmentation part 266.2503388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.3591 2.3591 1.9111 1.9111 1.9528 1.5989 1.4189 1.4189 0.8626 0.8626
0.5618 0.5618 0.8175 0.8175 0.9151 0.8605 0.3631 0.3631 0.5929 0.5929
0.0202 0.5180 0.5180 0.0374 0.4406 0.4406 0.0857 0.1343 0.1923 0.1923
0.3336 0.3336 0.4302 0.4302 0.3727 0.3727 0.2268 0.2268 0.2837 0.2837
free energy = 0.662230744017E+05 energy without entropy= 0.662241820317E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 97) ---------------------------------------
eigenvalue-minimisations : 8456
total energy-change (2. order) :-0.9795960E+00 (-0.8511489E-01)
number of electron 2171.5037028 magnetization
augmentation part 266.0149062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.3938 2.3938 1.9494 1.9494 1.9516 1.5809 1.4621 1.1303 1.1303 0.9930
0.9930 0.9461 0.5391 0.5391 0.7488 0.7488 0.3663 0.3663 0.5613 0.5613
0.5941 0.5941 0.0761 0.4395 0.4395 0.4740 0.4740 0.0355 0.0668 0.3513
0.3513 0.3575 0.3575 0.1595 0.1595 0.2465 0.2465 0.2170 0.2170 0.2943
0.2943
free energy = 0.662220948057E+05 energy without entropy= 0.662228844157E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 98) ---------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) : 0.5721123E+00 (-0.7258848E-01)
number of electron 2171.5010210 magnetization
augmentation part 265.9220096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
2.3502 2.3502 2.1588 1.9668 1.9668 1.5689 1.4439 1.2091 1.2091 1.0368
1.0368 0.5033 0.5033 0.8592 0.8592 0.7921 0.7921 0.4667 0.4667 0.5682
0.5682 0.0746 0.5388 0.5388 0.4096 0.4096 0.0265 0.4334 0.3915 0.3915
0.3606 0.3606 0.3142 0.3142 0.0736 0.1698 0.1698 0.1325 0.2286 0.2286
0.2620 0.2721
free energy = 0.662226669179E+05 energy without entropy= 0.662235732531E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 99) ---------------------------------------
eigenvalue-minimisations : 8144
total energy-change (2. order) :-0.2407698E+01 (-0.1043901E+00)
number of electron 2171.4954646 magnetization
augmentation part 265.8935181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.3727 2.3727 2.1775 1.9968 1.9968 1.3227 1.3227 1.5850 1.4383 1.0607
1.0607 0.6396 0.6396 0.8596 0.8596 0.7928 0.7928 0.4289 0.4289 0.5308
0.5308 0.0545 0.5381 0.5381 0.0253 0.4931 0.4339 0.4339 0.4331 0.3874
0.3874 0.3384 0.3384 0.0893 0.1634 0.1634 0.1226 0.2933 0.2933 0.2230
0.2230 0.2332 0.2824
free energy = 0.662202592196E+05 energy without entropy= 0.662209746398E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 100) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.2751807E+01 (-0.8616680E-01)
number of electron 2171.4930896 magnetization
augmentation part 265.6704257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
2.3873 2.3873 2.1524 1.9466 1.9466 1.7632 1.3771 1.3771 1.5158 0.6951
0.6951 0.9885 0.8603 0.8603 0.7931 0.7931 0.8156 0.4093 0.4093 0.5346
0.5346 0.6084 0.6084 0.0070 0.0876 0.0876 0.4862 0.4862 0.4801 0.4700
0.4700 0.3709 0.3709 0.1225 0.1581 0.1581 0.1886 0.1886 0.3084 0.3084
0.3027 0.3027 0.2389 0.2814
free energy = 0.662230110269E+05 energy without entropy= 0.662237830501E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 101) ---------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) :-0.3217428E+00 (-0.5482421E-01)
number of electron 2171.4948436 magnetization
augmentation part 265.9318346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7457
2.4401 2.2466 2.2059 1.7133 1.7133 1.7150 1.7150 1.4297 1.4297 0.8487
0.8487 1.0124 0.5038 0.5038 0.7637 0.7637 0.5936 0.5936 0.0888 0.6440
0.6440 0.4633 0.4633 0.0173 0.4977 0.0615 0.3943 0.3943 0.3692 0.3692
0.2891 0.2891 0.3295 0.3295 0.1976 0.1976 0.1370 0.1800 0.2161 0.2161
free energy = 0.662226892842E+05 energy without entropy= 0.662236381340E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 102) ---------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) : 0.7624656E-01 (-0.8550622E-01)
number of electron 2171.4906683 magnetization
augmentation part 265.7075426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7542
2.5959 2.1998 2.1419 1.7037 1.7037 1.7760 1.7760 1.3836 1.3836 0.9971
0.9971 1.0499 0.5102 0.5102 0.7798 0.7798 0.6737 0.6737 0.6652 0.0809
0.4589 0.4589 0.5659 0.5659 0.5559 0.0207 0.4458 0.3668 0.3668 0.0548
0.3494 0.3494 0.1367 0.1367 0.1974 0.1974 0.2856 0.2856 0.3121 0.2429
0.1878
free energy = 0.662227655307E+05 energy without entropy= 0.662236209122E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 103) ---------------------------------------
eigenvalue-minimisations : 8016
total energy-change (2. order) : 0.2200610E+00 (-0.1137267E+00)
number of electron 2171.4948717 magnetization
augmentation part 265.7552105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.5835 2.1483 2.1483 1.7458 1.7458 1.7749 1.7749 1.3637 1.3637 0.9561
0.9561 1.0510 0.5474 0.5474 0.7580 0.7580 0.7655 0.7655 0.7951 0.1203
0.5496 0.5496 0.4202 0.4202 0.0208 0.5490 0.0616 0.3592 0.3592 0.4513
0.4513 0.3680 0.3595 0.3595 0.2815 0.2815 0.2010 0.2010 0.1401 0.1401
0.1677 0.2423
free energy = 0.662229855917E+05 energy without entropy= 0.662239019088E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 104) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.5108249E-01 (-0.1166553E+00)
number of electron 2171.4938956 magnetization
augmentation part 265.9674659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.7345 2.1308 2.1308 1.7301 1.7301 1.8625 1.8625 1.3477 1.3477 1.0897
1.0897 1.0325 0.8809 0.8809 0.4387 0.4387 0.7505 0.7505 0.6936 0.6936
0.5643 0.5643 0.4972 0.4972 0.0810 0.0138 0.5171 0.3598 0.3598 0.4303
0.4303 0.0686 0.3657 0.3657 0.2822 0.2822 0.1929 0.1929 0.1598 0.1598
0.1590 0.2754 0.2385
free energy = 0.662230366742E+05 energy without entropy= 0.662239731405E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 105) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.3950685E+00 (-0.7197509E-01)
number of electron 2171.4931983 magnetization
augmentation part 265.9909273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
2.7038 2.2107 2.0511 1.7999 1.7999 1.8559 1.4851 1.4851 1.1301 1.1301
1.1861 1.1861 0.9645 0.9645 0.4865 0.4865 0.6349 0.6349 0.7245 0.7245
0.6939 0.6939 0.4897 0.4897 0.0723 0.5546 0.0167 0.4539 0.4539 0.3542
0.3542 0.4179 0.0688 0.3576 0.3576 0.1876 0.1876 0.2796 0.2796 0.1350
0.1744 0.1744 0.2232 0.2896
free energy = 0.662234317428E+05 energy without entropy= 0.662244051035E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 106) ---------------------------------------
eigenvalue-minimisations : 7080
total energy-change (2. order) : 0.1259168E+00 (-0.2795721E-01)
number of electron 2171.4936801 magnetization
augmentation part 265.9658066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.7729 2.1280 1.8693 1.8693 1.6923 1.6923 1.6431 1.4470 1.4470 0.9331
0.9331 0.9139 0.9139 0.4527 0.4527 0.6622 0.6622 0.0527 0.5852 0.5852
0.6313 0.6313 0.0076 0.3303 0.3303 0.4602 0.4602 0.4043 0.3582 0.3582
0.1254 0.1254 0.2012 0.2012 0.2287 0.2287 0.3411 0.2938 0.2938 0.1812
free energy = 0.662235576596E+05 energy without entropy= 0.662245534252E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 107) ---------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.4277511E+00 (-0.3437378E-01)
number of electron 2171.4919151 magnetization
augmentation part 266.0221915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.7661 2.0959 1.8177 1.8177 1.8783 1.8783 1.6263 1.6263 0.9861 0.9861
1.1580 0.9884 0.9884 0.8127 0.8127 0.4420 0.4420 0.5917 0.5917 0.0540
0.5093 0.5093 0.5442 0.4554 0.4554 0.0208 0.0952 0.0952 0.2904 0.2904
0.4599 0.2941 0.2941 0.2203 0.2203 0.3425 0.1697 0.2229 0.2229 0.2876
0.2876
free energy = 0.662231299085E+05 energy without entropy= 0.662241183801E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 108) ---------------------------------------
eigenvalue-minimisations : 6632
total energy-change (2. order) : 0.2851196E+00 (-0.1350553E-01)
number of electron 2171.4916999 magnetization
augmentation part 265.9886524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
2.8216 2.0390 1.9449 1.9449 1.7799 1.7799 1.5970 1.5970 1.1968 0.9944
0.9944 0.9785 0.9785 0.8240 0.8240 0.4442 0.4442 0.0874 0.3366 0.3366
0.5910 0.5910 0.0034 0.5385 0.5385 0.5154 0.4258 0.4258 0.4790 0.0607
0.3250 0.3250 0.2105 0.2105 0.1266 0.1832 0.2584 0.2584 0.2424 0.3433
0.3018 0.3018
free energy = 0.662234150281E+05 energy without entropy= 0.662244135514E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 109) ---------------------------------------
eigenvalue-minimisations : 8096
total energy-change (2. order) : 0.3472632E-01 (-0.4792348E-02)
number of electron 2171.4915468 magnetization
augmentation part 265.9710371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
2.9485 2.1151 2.0196 2.0196 1.5432 1.5432 1.5306 1.5306 1.3490 1.3490
1.1696 0.9439 0.9439 0.8559 0.8559 0.4395 0.4395 0.5871 0.5871 0.6525
0.6525 0.0437 0.0891 0.0891 0.0245 0.5247 0.5247 0.5347 0.4263 0.4263
0.3380 0.3380 0.2327 0.2327 0.3680 0.3680 0.3614 0.2650 0.2650 0.1571
0.1571 0.2641 0.2107
free energy = 0.662234497544E+05 energy without entropy= 0.662244727922E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 110) ---------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.8916306E-01 (-0.2508820E-02)
number of electron 2171.4919203 magnetization
augmentation part 265.9619578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
2.9708 2.1127 1.9891 1.9891 1.6579 1.6579 1.5102 1.5102 1.3175 1.3175
1.3135 0.8596 0.8596 0.9020 0.9020 0.7924 0.7924 0.4389 0.4389 0.6425
0.6425 0.0310 0.5424 0.5042 0.5042 0.0479 0.1592 0.1592 0.4065 0.4065
0.2340 0.2340 0.3516 0.3516 0.4227 0.3743 0.3743 0.2750 0.2750 0.1550
0.1550 0.2597 0.2597 0.2088
free energy = 0.662233605914E+05 energy without entropy= 0.662243921895E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 111) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.4927945E-01 (-0.1055555E-02)
number of electron 2171.4918699 magnetization
augmentation part 265.9673303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.9402 2.1280 1.6456 1.6456 1.7292 1.7292 1.5649 1.5243 1.2758 1.2758
0.7752 0.7752 0.9176 0.7322 0.7322 0.2149 0.2149 0.0303 0.5591 0.5591
0.5560 0.3957 0.3957 0.4786 0.4786 0.0563 0.2439 0.2439 0.3282 0.3282
0.4369 0.1993 0.1993 0.3959 0.3225 0.3225 0.2659 0.2659 0.1754 0.1977
free energy = 0.662233113119E+05 energy without entropy= 0.662243456881E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 112) ---------------------------------------
eigenvalue-minimisations : 8288
total energy-change (2. order) :-0.2102283E+00 (-0.2968783E-01)
number of electron 2171.4906856 magnetization
augmentation part 265.9179946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.9498 2.1362 1.5932 1.5932 1.6918 1.6918 1.7064 1.7064 1.1779 1.1779
0.8039 0.8039 1.0055 0.7114 0.7114 0.2771 0.2771 0.7309 0.5369 0.5369
0.0307 0.5323 0.5323 0.3601 0.3601 0.0652 0.2534 0.2534 0.4046 0.4046
0.2291 0.2291 0.1800 0.1800 0.2002 0.3707 0.3707 0.3719 0.3719 0.2910
0.2910
free energy = 0.662231010837E+05 energy without entropy= 0.662241227277E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 113) ---------------------------------------
eigenvalue-minimisations : 7432
total energy-change (2. order) : 0.1838554E+00 (-0.2727098E-01)
number of electron 2171.4904028 magnetization
augmentation part 265.8837144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
2.8264 2.1565 2.0540 1.7050 1.7050 1.7709 1.7709 1.5881 1.4650 1.1048
1.1048 0.8076 0.8076 0.7162 0.7162 0.7645 0.2677 0.2677 0.0268 0.5550
0.5550 0.3795 0.3795 0.5325 0.5325 0.5348 0.5348 0.0805 0.2344 0.2344
0.3052 0.3052 0.1239 0.3945 0.3945 0.1836 0.1836 0.3267 0.2592 0.2592
0.3089 0.3089
free energy = 0.662232849391E+05 energy without entropy= 0.662243148761E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 114) ---------------------------------------
eigenvalue-minimisations : 6816
total energy-change (2. order) :-0.2537679E+00 (-0.1706090E-01)
number of electron 2171.4897524 magnetization
augmentation part 265.8664173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
2.7117 2.2086 2.0786 1.7483 1.7483 1.7716 1.7716 1.6265 1.4287 1.4287
0.7932 0.7932 0.8337 0.8337 0.6408 0.6408 0.6185 0.6185 0.5833 0.5833
0.0345 0.2978 0.2978 0.2788 0.2788 0.3866 0.3866 0.0375 0.5230 0.5230
0.3554 0.3554 0.2367 0.2367 0.1974 0.1974 0.2015 0.2589 0.2589 0.3937
0.3937 0.3833 0.3206
free energy = 0.662230311712E+05 energy without entropy= 0.662240199323E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 115) ---------------------------------------
eigenvalue-minimisations : 7752
total energy-change (2. order) : 0.3764874E-01 (-0.1018663E-01)
number of electron 2171.4899018 magnetization
augmentation part 265.7865555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7659
2.6534 2.2141 2.1061 1.8376 1.8376 1.8544 1.8544 1.6247 1.3633 1.3633
0.9729 0.9729 0.7134 0.7134 0.8587 0.7176 0.7176 0.3649 0.3649 0.7208
0.0312 0.5988 0.5988 0.3417 0.3417 0.5140 0.5140 0.0504 0.4711 0.4711
0.2924 0.2924 0.3925 0.3925 0.2293 0.2293 0.3763 0.3401 0.2930 0.2930
0.2063 0.2063 0.1977 0.1977
free energy = 0.662230688199E+05 energy without entropy= 0.662240291395E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 116) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) :-0.1498554E+00 (-0.1661333E-01)
number of electron 2171.4905801 magnetization
augmentation part 265.9038830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.2552 2.2552 2.1780 1.7116 1.7116 1.4286 1.4286 1.3516 1.3516 1.4448
1.2501 0.8692 0.8692 0.5999 0.5999 0.8271 0.8271 0.4148 0.4148 0.0580
0.4279 0.4279 0.0380 0.5156 0.5156 0.4971 0.2399 0.2399 0.4372 0.4372
0.2067 0.2067 0.1515 0.1515 0.3432 0.3432 0.2195 0.3438 0.2814 0.2814
free energy = 0.662229189645E+05 energy without entropy= 0.662239367346E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 117) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) : 0.7683492E-01 (-0.1377653E-01)
number of electron 2171.4922762 magnetization
augmentation part 266.0348419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
2.1658 2.0894 2.0894 1.9938 1.9938 1.5153 1.5153 1.5770 1.5770 1.4408
1.2542 0.8503 0.8503 0.9057 0.9057 0.6267 0.6267 0.0581 0.6217 0.5740
0.5740 0.2587 0.2587 0.4209 0.4209 0.4519 0.4519 0.0468 0.1467 0.1467
0.2327 0.2327 0.4189 0.4189 0.3408 0.3408 0.1945 0.1945 0.3062 0.3062
0.3116
free energy = 0.662229957994E+05 energy without entropy= 0.662240577016E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 118) ---------------------------------------
eigenvalue-minimisations : 7128
total energy-change (2. order) : 0.2053531E+00 (-0.1056178E-01)
number of electron 2171.4919175 magnetization
augmentation part 266.0447855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
2.5271 2.1902 2.0075 2.0075 1.4551 1.4551 1.4894 1.4894 1.6400 1.4537
1.3122 1.3122 0.6779 0.6779 0.8920 0.8920 0.6433 0.6433 0.6245 0.6245
0.0582 0.4463 0.4463 0.4911 0.4911 0.2225 0.2225 0.0445 0.2994 0.2994
0.4036 0.4036 0.2636 0.2636 0.1517 0.1517 0.1941 0.1941 0.3618 0.3618
0.3035 0.3035
free energy = 0.662232011525E+05 energy without entropy= 0.662243156603E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 119) ---------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.3099775E+00 (-0.7577893E-02)
number of electron 2171.4923992 magnetization
augmentation part 266.1265269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
2.4557 2.2227 2.0192 2.0192 1.4601 1.4601 1.7359 1.4646 1.4646 1.3668
1.3668 1.5040 0.7984 0.7984 0.9431 0.9431 0.0589 0.6136 0.6136 0.5458
0.5458 0.3598 0.3598 0.5296 0.5296 0.4437 0.4437 0.1962 0.1962 0.0490
0.1249 0.1249 0.3963 0.3963 0.2631 0.2631 0.1520 0.1833 0.3558 0.3558
0.3068 0.3068 0.3308
free energy = 0.662228911749E+05 energy without entropy= 0.662240135556E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 120) ---------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) : 0.1878436E+00 (-0.3013459E-02)
number of electron 2171.4926054 magnetization
augmentation part 266.1363701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
2.4831 2.2970 2.0826 2.0826 1.5452 1.5452 1.3687 1.3687 1.6571 1.5380
1.3576 1.3576 0.8648 0.8648 0.9908 0.9908 0.3500 0.3500 0.0582 0.6168
0.6168 0.5432 0.5432 0.3336 0.3336 0.5568 0.5568 0.4362 0.4362 0.0728
0.1709 0.1709 0.2114 0.2114 0.3927 0.3927 0.1790 0.2479 0.2479 0.3830
0.3586 0.3586 0.3118 0.3118
free energy = 0.662230790186E+05 energy without entropy= 0.662242152181E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 121) ---------------------------------------
eigenvalue-minimisations : 7704
total energy-change (2. order) :-0.5037606E-02 (-0.1923432E-02)
number of electron 2171.4925925 magnetization
augmentation part 266.1455245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
2.8708 2.8708 2.0832 1.9668 1.7518 1.7518 1.4674 1.2848 1.2040 1.2040
1.1415 1.1415 0.8243 0.8243 0.5448 0.5448 0.7608 0.0873 0.7133 0.6397
0.6397 0.4302 0.4302 0.3759 0.3759 0.5012 0.0610 0.1906 0.1906 0.3678
0.3678 0.1427 0.2128 0.2128 0.1781 0.3771 0.3308 0.3308 0.2139 0.2667
free energy = 0.662230739810E+05 energy without entropy= 0.662242180386E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 122) ---------------------------------------
eigenvalue-minimisations : 7976
total energy-change (2. order) :-0.2028155E-01 (-0.3007790E-01)
number of electron 2171.4942986 magnetization
augmentation part 266.1680141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
2.8953 2.8953 2.0670 2.0147 1.8555 1.8555 1.3780 1.3780 1.4043 1.3335
0.9465 0.9465 1.0172 1.0172 0.8136 0.6359 0.6359 0.6617 0.4328 0.4328
0.5127 0.5127 0.0814 0.4730 0.4730 0.4991 0.4109 0.4109 0.0602 0.1849
0.1849 0.1429 0.1429 0.2191 0.2191 0.3784 0.3145 0.3145 0.2128 0.2841
0.2841
free energy = 0.662230536994E+05 energy without entropy= 0.662243439076E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 123) ---------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) :-0.3093034E+00 (-0.2284604E-01)
number of electron 2171.4946385 magnetization
augmentation part 266.1773234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
2.8585 2.8585 2.0498 2.0498 1.8622 1.8622 1.1224 1.1224 1.4072 1.4072
1.3522 1.3522 0.8251 0.8251 0.7655 0.7655 0.8135 0.5912 0.5912 0.0746
0.4359 0.4359 0.5534 0.5534 0.5624 0.0654 0.1708 0.1708 0.1719 0.1719
0.3795 0.3795 0.4809 0.2075 0.2075 0.3909 0.2044 0.3333 0.3333 0.3118
0.3118 0.2399
free energy = 0.662227443960E+05 energy without entropy= 0.662240535681E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 124) ---------------------------------------
eigenvalue-minimisations : 7112
total energy-change (2. order) : 0.1172924E+00 (-0.9253501E-02)
number of electron 2171.4951284 magnetization
augmentation part 266.2191811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8043
3.0335 2.2736 2.2736 1.9024 1.9024 1.7390 1.6311 1.6311 1.2506 1.2506
1.2891 1.2891 1.2166 0.9028 0.7913 0.7913 0.7596 0.0738 0.6003 0.6003
0.5234 0.5234 0.3935 0.3935 0.5489 0.3845 0.3845 0.0649 0.1286 0.1286
0.1825 0.1825 0.2217 0.2217 0.4829 0.3922 0.3922 0.2078 0.3856 0.3326
0.3326 0.2879 0.2879
free energy = 0.662228616884E+05 energy without entropy= 0.662241596170E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 125) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) :-0.6137156E-01 (-0.3613301E-02)
number of electron 2171.4949434 magnetization
augmentation part 266.2183272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7957
2.6887 2.4197 2.2921 1.9134 1.9134 1.8033 1.8033 1.3727 1.3727 1.5003
1.5003 1.2261 0.8407 0.8407 0.9047 0.6782 0.6782 0.7274 0.7274 0.0878
0.3713 0.3713 0.4915 0.4915 0.4688 0.4688 0.5541 0.0396 0.1699 0.1699
0.1071 0.1498 0.1498 0.4797 0.2958 0.2958 0.3920 0.3920 0.4030 0.2240
0.3177 0.3177 0.3000 0.3000
free energy = 0.662228003168E+05 energy without entropy= 0.662241059336E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 126) ---------------------------------------
eigenvalue-minimisations : 8000
total energy-change (2. order) : 0.3068268E-02 (-0.1149487E-02)
number of electron 2171.4948921 magnetization
augmentation part 266.2184968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.3179 2.3179 1.9956 1.9956 1.7252 1.7252 1.2396 1.2396 1.2956 1.2956
1.1813 1.0478 1.0478 0.8229 0.7200 0.7200 0.6172 0.6172 0.1676 0.1676
0.2702 0.2702 0.3366 0.3366 0.4953 0.4953 0.3927 0.3927 0.0547 0.0796
0.1805 0.1805 0.1558 0.4631 0.4169 0.4169 0.2944 0.2944 0.3987 0.3346
free energy = 0.662228033851E+05 energy without entropy= 0.662241091897E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 127) ---------------------------------------
eigenvalue-minimisations : 7608
total energy-change (2. order) :-0.7334501E-01 (-0.3308977E-01)
number of electron 2171.4914607 magnetization
augmentation part 266.0032936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7559
2.2883 2.2883 2.1305 1.8304 1.7098 1.7098 1.2887 1.2887 1.3741 1.3741
1.1387 1.0062 1.0062 0.2277 0.2277 0.7460 0.7460 0.6222 0.6222 0.6952
0.3536 0.3536 0.1035 0.1035 0.0657 0.2839 0.2839 0.5531 0.3904 0.3904
0.4906 0.4906 0.2129 0.2129 0.4183 0.4183 0.3048 0.3048 0.4266 0.3656
0.1428
free energy = 0.662227300401E+05 energy without entropy= 0.662239363836E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 128) ---------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) : 0.4426092E-01 (-0.9569788E-02)
number of electron 2171.4921670 magnetization
augmentation part 266.0239418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7750
2.2470 2.2470 1.9811 1.9811 1.6500 1.6500 1.4805 1.4805 1.2829 1.2829
1.1472 0.9549 0.9549 0.9738 0.9059 0.9059 0.4834 0.4834 0.6175 0.6175
0.3844 0.3844 0.5953 0.5953 0.0201 0.5263 0.5263 0.3496 0.3496 0.0973
0.0973 0.2006 0.2006 0.1640 0.1640 0.2960 0.2960 0.4177 0.4177 0.3826
0.3826 0.3731
free energy = 0.662227743010E+05 energy without entropy= 0.662239742542E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 129) ---------------------------------------
eigenvalue-minimisations : 7136
total energy-change (2. order) :-0.2287030E-02 (-0.4189354E-02)
number of electron 2171.4920488 magnetization
augmentation part 265.9898546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.2625 2.2625 1.9694 1.9694 1.6686 1.6686 1.6217 1.3498 1.3498 1.2030
1.2030 1.1413 0.9973 0.9973 0.7423 0.7308 0.7308 0.5367 0.5367 0.5968
0.5968 0.5941 0.5941 0.3870 0.3870 0.0288 0.5504 0.4556 0.4556 0.0923
0.0923 0.1719 0.1719 0.3206 0.3206 0.2167 0.2167 0.2404 0.3258 0.3258
0.3856 0.3856 0.4021
free energy = 0.662227720140E+05 energy without entropy= 0.662239453631E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 130) ---------------------------------------
eigenvalue-minimisations : 8096
total energy-change (2. order) : 0.3122032E-01 (-0.4791027E-02)
number of electron 2171.4919037 magnetization
augmentation part 266.0050205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8014
2.3165 2.2437 2.2437 1.8117 1.8117 1.8150 1.8150 1.3464 1.3464 1.3906
1.3906 1.1078 1.1078 1.1451 0.7723 0.7723 0.3996 0.3996 0.6426 0.6426
0.7305 0.7305 0.7615 0.0236 0.3817 0.3817 0.0831 0.0831 0.2091 0.2091
0.1950 0.1950 0.3867 0.3867 0.5172 0.5172 0.5451 0.3016 0.3016 0.2738
0.3821 0.3821 0.3568 0.4043
free energy = 0.662228032343E+05 energy without entropy= 0.662239769206E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 131) ---------------------------------------
eigenvalue-minimisations : 7192
total energy-change (2. order) :-0.2238834E-01 (-0.3351788E-02)
number of electron 2171.4920780 magnetization
augmentation part 266.0132332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8012
2.2405 2.2405 2.0857 1.7541 1.7541 1.6996 1.6996 1.4685 1.4685 1.1275
1.1275 0.9867 0.9867 0.6661 0.6661 0.8004 0.8004 0.8247 0.0264 0.4449
0.4449 0.6905 0.6225 0.6225 0.4806 0.4806 0.1067 0.1067 0.2540 0.2540
0.2020 0.2020 0.1850 0.2332 0.3082 0.3627 0.3627 0.4457 0.4071 0.4071
free energy = 0.662227808460E+05 energy without entropy= 0.662239612367E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 132) ---------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.1664346E+00 (-0.1778676E-01)
number of electron 2171.4924447 magnetization
augmentation part 266.1133571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7986
2.2224 2.2224 2.1253 1.7778 1.7778 1.5153 1.5153 1.4288 1.4288 1.2139
1.2139 1.1296 1.1296 0.6926 0.6926 0.9112 0.8089 0.8089 0.4409 0.4409
0.7224 0.0303 0.6184 0.6184 0.5122 0.5122 0.2725 0.2725 0.0923 0.0923
0.2139 0.2139 0.1674 0.4485 0.4485 0.2782 0.2782 0.3280 0.3280 0.3915
0.4065
free energy = 0.662226144114E+05 energy without entropy= 0.662238855398E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 133) ---------------------------------------
eigenvalue-minimisations : 7832
total energy-change (2. order) : 0.1878322E+00 (-0.3204754E-01)
number of electron 2171.4938082 magnetization
augmentation part 266.1990077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
2.1288 2.0343 2.0343 1.9514 1.9514 1.7923 1.6502 1.6502 1.3894 1.3894
1.1536 1.1536 1.0422 1.0422 0.7004 0.7004 0.8171 0.8171 0.8140 0.7310
0.4265 0.4265 0.0269 0.0908 0.0908 0.2655 0.2655 0.5012 0.5012 0.5540
0.5540 0.2137 0.2137 0.1830 0.4736 0.4736 0.3159 0.3159 0.2905 0.2905
0.3923 0.4139
free energy = 0.662228022436E+05 energy without entropy= 0.662239726883E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 134) ---------------------------------------
eigenvalue-minimisations : 7608
total energy-change (2. order) :-0.1044692E+00 (-0.4080415E-01)
number of electron 2171.4948130 magnetization
augmentation part 266.2773675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
2.1028 2.1028 2.1584 1.9978 1.9978 1.8004 1.6495 1.6495 1.4080 1.4080
1.2119 1.2119 1.0764 1.0764 0.6896 0.6896 0.8120 0.8120 0.8187 0.4083
0.4083 0.0262 0.6817 0.0827 0.0827 0.2710 0.2710 0.5298 0.5298 0.5741
0.5741 0.2032 0.2032 0.4773 0.4773 0.2211 0.2511 0.2671 0.4015 0.4015
0.3607 0.3607 0.3634
free energy = 0.662226977744E+05 energy without entropy= 0.662238670020E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 135) ---------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) : 0.2216709E+00 (-0.2613000E-01)
number of electron 2171.4950568 magnetization
augmentation part 266.3181210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
2.1873 2.1873 2.1976 2.1976 2.1003 1.5824 1.5824 1.6716 1.6058 1.6058
1.2050 1.2050 0.9571 0.9571 0.9480 0.9480 0.8258 0.5362 0.5362 0.6478
0.6478 0.6895 0.6895 0.0311 0.6019 0.0987 0.0987 0.2648 0.2648 0.4674
0.4674 0.1448 0.1888 0.1888 0.2904 0.2904 0.4946 0.4946 0.4846 0.4317
0.2623 0.3185 0.3185 0.3631
free energy = 0.662229194452E+05 energy without entropy= 0.662241101295E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 136) ---------------------------------------
eigenvalue-minimisations : 6832
total energy-change (2. order) : 0.3544391E+00 (-0.2156023E-01)
number of electron 2171.4942660 magnetization
augmentation part 266.2261108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.3536 2.1419 2.1419 2.0261 2.0261 1.6449 1.4431 1.4431 1.2802 1.2802
1.2111 1.2111 1.0917 1.0917 0.5706 0.5706 0.6965 0.6965 0.7162 0.0058
0.5859 0.5859 0.0886 0.0886 0.4281 0.4281 0.5443 0.5443 0.5073 0.2921
0.2921 0.1553 0.1886 0.2558 0.2558 0.3376 0.3376 0.2601 0.3841 0.3409
free energy = 0.662232738843E+05 energy without entropy= 0.662245621616E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 137) ---------------------------------------
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.3689747E+00 (-0.5549280E-02)
number of electron 2171.4939979 magnetization
augmentation part 266.2187371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8118
2.4852 1.9841 1.9841 2.0874 2.0874 1.8202 1.2908 1.2908 1.3554 1.3554
1.2865 1.2865 1.1958 1.1958 0.5904 0.5904 0.6986 0.6986 0.7131 0.5869
0.5869 0.6598 0.0214 0.0270 0.0984 0.0984 0.3896 0.3896 0.2612 0.2612
0.5481 0.5265 0.1842 0.3528 0.3528 0.2859 0.2859 0.4217 0.2711 0.3391
0.3391
free energy = 0.662229049096E+05 energy without entropy= 0.662241715673E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 138) ---------------------------------------
eigenvalue-minimisations : 7408
total energy-change (2. order) : 0.8329725E-01 (-0.2722033E-02)
number of electron 2171.4940120 magnetization
augmentation part 266.2066723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
2.0407 2.0407 2.2338 2.1502 2.1502 1.7620 1.2822 1.2822 1.4584 1.4584
1.2707 1.2707 1.1472 1.1472 0.7362 0.7362 0.5738 0.5738 0.7378 0.5963
0.5963 0.6555 0.0421 0.0421 0.3822 0.3822 0.5480 0.5421 0.0991 0.0991
0.4112 0.4112 0.2887 0.2887 0.1815 0.1815 0.2879 0.2879 0.4137 0.2645
0.3323 0.3323
free energy = 0.662229882069E+05 energy without entropy= 0.662242710416E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 139) ---------------------------------------
eigenvalue-minimisations : 7096
total energy-change (2. order) :-0.1458853E-01 (-0.9085426E-03)
number of electron 2171.4942808 magnetization
augmentation part 266.2104052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
2.2350 2.2350 1.9427 1.9427 2.1084 1.7872 1.5917 1.5917 1.2742 1.2742
1.2410 1.2410 1.0995 1.0995 0.7676 0.7676 0.6637 0.6637 0.5144 0.5144
0.7402 0.5885 0.5885 0.6360 0.0485 0.0485 0.0933 0.0933 0.3754 0.3754
0.5480 0.5228 0.2642 0.2642 0.3726 0.3726 0.1813 0.4536 0.2712 0.2712
0.2830 0.3411 0.3411
free energy = 0.662229736184E+05 energy without entropy= 0.662242591673E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 140) ---------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) : 0.3262711E-01 (-0.7897616E-03)
number of electron 2171.4949391 magnetization
augmentation part 266.2293558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8342
2.4259 2.1975 1.8767 1.8767 1.9272 1.9272 1.4191 1.4191 1.5632 1.5632
1.4682 1.4682 1.0839 1.0839 1.1927 1.1927 0.5837 0.5837 0.7885 0.6659
0.6659 0.5495 0.5495 0.6318 0.0683 0.0683 0.4024 0.4024 0.0886 0.0886
0.5493 0.4730 0.4730 0.4860 0.2915 0.2915 0.3577 0.3577 0.2139 0.2139
0.2389 0.3023 0.3023 0.3308
free energy = 0.662230062455E+05 energy without entropy= 0.662243025815E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 141) ---------------------------------------