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 2024.02.28 16:29:23
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 = Sandwich Al5O6-Co7-Al5O6
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 = 1.16 0.73 1.18
NPAR = 4
POTCAR: PAW_PBE Co 02Aug2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE Co 02Aug2007
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= 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 3 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
POSCAR: Sandwich Al5O6-Co7-Al5O6
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 0.242 0.970 0.340- 18 2.43 18 2.43 17 2.45 14 2.45 48 2.47 45 2.47 105 2.48 11 2.48
136 2.49 134 2.49 42 2.54 137 2.54
2 0.242 0.970 0.660- 19 2.43 19 2.43 16 2.45 13 2.45 47 2.47 44 2.47 106 2.48 12 2.48
135 2.49 133 2.49 43 2.54 138 2.54
3 0.242 0.970 0.500- 20 2.43 20 2.43 16 2.45 17 2.45 48 2.47 47 2.47 109 2.48 15 2.48
136 2.49 135 2.49 46 2.54 141 2.54
4 0.197 0.788 0.340- 35 2.43 35 2.43 34 2.45 31 2.45 76 2.47 73 2.47 28 2.48 42 2.48
10 2.49 7 2.49 11 2.54 70 2.54
5 0.197 0.788 0.660- 36 2.43 36 2.43 33 2.45 30 2.45 75 2.47 72 2.47 29 2.48 43 2.48
9 2.49 6 2.49 12 2.54 71 2.54
6 0.212 0.848 0.739- 37 2.43 37 2.43 43 2.45 12 2.47 276 2.47 30 2.48 44 2.48 5 2.49
72 2.54 13 2.54
7 0.212 0.848 0.261- 38 2.43 38 2.43 42 2.45 11 2.47 275 2.47 31 2.48 45 2.48 4 2.49
73 2.54 14 2.54
8 0.197 0.788 0.500- 39 2.43 39 2.43 33 2.45 34 2.45 76 2.47 75 2.47 32 2.48 46 2.48
9 2.49 10 2.49 15 2.54 74 2.54
9 0.212 0.848 0.580- 40 2.43 40 2.43 43 2.45 46 2.45 12 2.47 15 2.47 33 2.48 47 2.48
5 2.49 8 2.49 75 2.54 16 2.54
10 0.212 0.848 0.420- 41 2.43 41 2.43 42 2.45 46 2.45 11 2.47 15 2.47 34 2.48 48 2.48
4 2.49 8 2.49 76 2.54 17 2.54
11 0.470 0.879 0.340- 42 2.43 42 2.43 41 2.45 38 2.45 10 2.47 7 2.47 35 2.48 1 2.48
17 2.49 14 2.49 4 2.54 18 2.54
12 0.470 0.879 0.660- 43 2.43 43 2.43 40 2.45 37 2.45 9 2.47 6 2.47 36 2.48 2 2.48
16 2.49 13 2.49 5 2.54 19 2.54
13 0.485 0.939 0.739- 44 2.43 44 2.43 2 2.45 19 2.47 133 2.48 37 2.48 12 2.49 282 2.49
6 2.54 151 2.54
14 0.485 0.939 0.261- 45 2.43 45 2.43 1 2.45 18 2.47 134 2.48 38 2.48 11 2.49 7 2.54
152 2.54
15 0.470 0.879 0.500- 46 2.43 46 2.43 40 2.45 41 2.45 9 2.47 10 2.47 39 2.48 3 2.48
17 2.49 16 2.49 8 2.54 20 2.54
16 0.485 0.939 0.580- 47 2.43 47 2.43 2 2.45 3 2.45 19 2.47 20 2.47 135 2.48 40 2.48
12 2.49 15 2.49 9 2.54 153 2.54
17 0.485 0.939 0.420- 48 2.43 48 2.43 1 2.45 3 2.45 18 2.47 20 2.47 136 2.48 41 2.48
11 2.49 15 2.49 10 2.54 154 2.54
18 0.742 0.970 0.340- 1 2.43 1 2.43 48 2.45 45 2.45 17 2.47 14 2.47 137 2.48 42 2.48
154 2.49 152 2.49 11 2.54 105 2.54
19 0.742 0.970 0.660- 2 2.43 2 2.43 47 2.45 44 2.45 16 2.47 13 2.47 138 2.48 43 2.48
153 2.49 151 2.49 12 2.54 106 2.54
20 0.742 0.970 0.500- 3 2.43 3 2.43 48 2.45 47 2.45 17 2.47 16 2.47 141 2.48 46 2.48
154 2.49 153 2.49 15 2.54 109 2.54
21 0.152 0.606 0.340- 63 2.43 63 2.43 62 2.45 59 2.45 104 2.47 101 2.47 56 2.48 70 2.48
27 2.49 24 2.49 28 2.54 98 2.54
22 0.152 0.606 0.660- 64 2.43 64 2.43 61 2.45 58 2.45 103 2.47 100 2.47 57 2.48 71 2.48
26 2.49 23 2.49 29 2.54 99 2.54
23 0.167 0.667 0.739- 266 2.16 65 2.43 65 2.43 71 2.45 29 2.47 58 2.48 72 2.48 22 2.49
30 2.54 100 2.54
24 0.167 0.667 0.261- 265 2.16 66 2.43 66 2.43 70 2.45 28 2.47 59 2.48 73 2.48 21 2.49
31 2.54 101 2.54
25 0.152 0.606 0.500- 67 2.43 67 2.43 61 2.45 62 2.45 104 2.47 103 2.47 60 2.48 74 2.48
26 2.49 27 2.49 32 2.54 102 2.54
26 0.167 0.667 0.580- 68 2.43 68 2.43 71 2.45 74 2.45 29 2.47 32 2.47 61 2.48 75 2.48
22 2.49 25 2.49 33 2.54 103 2.54
27 0.167 0.667 0.420- 69 2.43 69 2.43 70 2.45 74 2.45 28 2.47 32 2.47 62 2.48 76 2.48
21 2.49 25 2.49 34 2.54 104 2.54
28 0.424 0.697 0.340- 70 2.43 70 2.43 69 2.45 66 2.45 27 2.47 24 2.47 4 2.48 63 2.48
34 2.49 31 2.49 21 2.54 35 2.54
29 0.424 0.697 0.660- 71 2.43 71 2.43 68 2.45 65 2.45 26 2.47 23 2.47 5 2.48 64 2.48
33 2.49 30 2.49 22 2.54 36 2.54
30 0.439 0.758 0.739- 72 2.43 72 2.43 5 2.45 36 2.47 6 2.48 65 2.48 29 2.49 37 2.54
23 2.54 276 2.72
31 0.439 0.758 0.261- 73 2.43 73 2.43 4 2.45 35 2.47 7 2.48 66 2.48 28 2.49 38 2.54
24 2.54 271 2.65 275 2.72
32 0.424 0.697 0.500- 74 2.43 74 2.43 68 2.45 69 2.45 26 2.47 27 2.47 8 2.48 67 2.48
34 2.49 33 2.49 25 2.54 39 2.54
33 0.439 0.758 0.580- 75 2.43 75 2.43 5 2.45 8 2.45 36 2.47 39 2.47 9 2.48 68 2.48
29 2.49 32 2.49 40 2.54 26 2.54
34 0.439 0.758 0.420- 76 2.43 76 2.43 4 2.45 8 2.45 35 2.47 39 2.47 10 2.48 69 2.48
28 2.49 32 2.49 41 2.54 27 2.54
35 0.697 0.788 0.340- 4 2.43 4 2.43 76 2.45 73 2.45 34 2.47 31 2.47 70 2.48 11 2.48
41 2.49 38 2.49 42 2.54 28 2.54
36 0.697 0.788 0.660- 5 2.43 5 2.43 75 2.45 72 2.45 33 2.47 30 2.47 71 2.48 12 2.48
40 2.49 37 2.49 43 2.54 29 2.54
37 0.712 0.848 0.739- 276 2.27 6 2.43 6 2.43 12 2.45 43 2.47 72 2.48 13 2.48 36 2.49
30 2.54 44 2.54
38 0.712 0.848 0.261- 275 2.27 7 2.43 7 2.43 11 2.45 42 2.47 73 2.48 14 2.48 35 2.49
31 2.54 45 2.54
39 0.697 0.788 0.500- 8 2.43 8 2.43 76 2.45 75 2.45 34 2.47 33 2.47 74 2.48 15 2.48
40 2.49 41 2.49 46 2.54 32 2.54
40 0.712 0.848 0.580- 9 2.43 9 2.43 12 2.45 15 2.45 43 2.47 46 2.47 75 2.48 16 2.48
36 2.49 39 2.49 33 2.54 47 2.54
41 0.712 0.848 0.420- 10 2.43 10 2.43 11 2.45 15 2.45 42 2.47 46 2.47 76 2.48 17 2.48
35 2.49 39 2.49 34 2.54 48 2.54
42 0.970 0.879 0.340- 11 2.43 11 2.43 10 2.45 7 2.45 41 2.47 38 2.47 4 2.48 18 2.48
48 2.49 45 2.49 35 2.54 1 2.54
43 0.970 0.879 0.660- 12 2.43 12 2.43 9 2.45 6 2.45 40 2.47 37 2.47 5 2.48 19 2.48
47 2.49 44 2.49 36 2.54 2 2.54
44 0.985 0.939 0.739- 13 2.43 13 2.43 19 2.45 2 2.47 286 2.48 151 2.48 6 2.48 43 2.49
37 2.54 133 2.54
45 0.985 0.939 0.261- 14 2.43 14 2.43 18 2.45 1 2.47 285 2.48 152 2.48 7 2.48 42 2.49
38 2.54 134 2.54 281 2.77
46 0.970 0.879 0.500- 15 2.43 15 2.43 9 2.45 10 2.45 41 2.47 40 2.47 8 2.48 20 2.48
48 2.49 47 2.49 39 2.54 3 2.54
47 0.985 0.939 0.580- 16 2.43 16 2.43 19 2.45 20 2.45 2 2.47 3 2.47 153 2.48 9 2.48
43 2.49 46 2.49 40 2.54 135 2.54
48 0.985 0.939 0.420- 17 2.43 17 2.43 18 2.45 20 2.45 1 2.47 3 2.47 154 2.48 10 2.48
42 2.49 46 2.49 41 2.54 136 2.54
49 0.106 0.424 0.340- 91 2.43 91 2.43 90 2.45 87 2.45 132 2.47 129 2.47 84 2.48 98 2.48
55 2.49 52 2.49 126 2.54 56 2.54
50 0.106 0.424 0.660- 92 2.43 92 2.43 89 2.45 86 2.45 131 2.47 128 2.47 85 2.48 99 2.48
54 2.49 51 2.49 127 2.54 57 2.54
51 0.121 0.485 0.739- 93 2.43 93 2.43 99 2.45 57 2.47 86 2.48 100 2.48 50 2.49 128 2.54
58 2.54 252 2.73 256 2.74
52 0.121 0.485 0.261- 94 2.43 94 2.43 98 2.45 56 2.47 87 2.48 101 2.48 49 2.49 129 2.54
59 2.54 255 2.74
53 0.106 0.424 0.500- 95 2.43 95 2.43 89 2.45 90 2.45 132 2.47 131 2.47 88 2.48 102 2.48
54 2.49 55 2.49 130 2.54 60 2.54
54 0.121 0.485 0.580- 96 2.43 96 2.43 99 2.45 102 2.45 57 2.47 60 2.47 89 2.48 103 2.48
50 2.49 53 2.49 131 2.54 61 2.54
55 0.121 0.485 0.420- 97 2.43 97 2.43 98 2.45 102 2.45 56 2.47 60 2.47 90 2.48 104 2.48
49 2.49 53 2.49 132 2.54 62 2.54
56 0.379 0.515 0.340- 98 2.43 98 2.43 97 2.45 94 2.45 55 2.47 52 2.47 21 2.48 91 2.48
62 2.49 59 2.49 63 2.54 49 2.54
57 0.379 0.515 0.660- 99 2.43 99 2.43 96 2.45 93 2.45 54 2.47 51 2.47 22 2.48 92 2.48
61 2.49 58 2.49 64 2.54 50 2.54
58 0.394 0.576 0.739- 100 2.43 100 2.43 22 2.45 64 2.47 23 2.48 93 2.48 57 2.49 65 2.54
51 2.54 262 2.68 256 2.77
59 0.394 0.576 0.261- 101 2.43 101 2.43 21 2.45 63 2.47 24 2.48 94 2.48 56 2.49 66 2.54
52 2.54 255 2.77
60 0.379 0.515 0.500- 102 2.43 102 2.43 96 2.45 97 2.45 54 2.47 55 2.47 25 2.48 95 2.48
62 2.49 61 2.49 67 2.54 53 2.54
61 0.394 0.576 0.580- 103 2.43 103 2.43 22 2.45 25 2.45 64 2.47 67 2.47 26 2.48 96 2.48
57 2.49 60 2.49 68 2.54 54 2.54
62 0.394 0.576 0.420- 104 2.43 104 2.43 21 2.45 25 2.45 63 2.47 67 2.47 27 2.48 97 2.48
56 2.49 60 2.49 69 2.54 55 2.54
63 0.652 0.606 0.340- 21 2.43 21 2.43 104 2.45 101 2.45 62 2.47 59 2.47 98 2.48 28 2.48
69 2.49 66 2.49 70 2.54 56 2.54
64 0.652 0.606 0.660- 22 2.43 22 2.43 103 2.45 100 2.45 61 2.47 58 2.47 99 2.48 29 2.48
68 2.49 65 2.49 71 2.54 57 2.54
65 0.667 0.667 0.739- 23 2.43 23 2.43 29 2.45 71 2.47 100 2.48 30 2.48 64 2.49 72 2.54
58 2.54 266 2.57
66 0.667 0.667 0.261- 24 2.43 24 2.43 28 2.45 70 2.47 101 2.48 31 2.48 63 2.49 73 2.54
59 2.54 265 2.57
67 0.652 0.606 0.500- 25 2.43 25 2.43 104 2.45 103 2.45 62 2.47 61 2.47 102 2.48 32 2.48
68 2.49 69 2.49 74 2.54 60 2.54
68 0.667 0.667 0.580- 26 2.43 26 2.43 29 2.45 32 2.45 71 2.47 74 2.47 103 2.48 33 2.48
64 2.49 67 2.49 75 2.54 61 2.54
69 0.667 0.667 0.420- 27 2.43 27 2.43 28 2.45 32 2.45 70 2.47 74 2.47 104 2.48 34 2.48
63 2.49 67 2.49 76 2.54 62 2.54
70 0.924 0.697 0.340- 28 2.43 28 2.43 27 2.45 24 2.45 69 2.47 66 2.47 35 2.48 21 2.48
76 2.49 73 2.49 63 2.54 4 2.54
71 0.924 0.697 0.660- 29 2.43 29 2.43 26 2.45 23 2.45 68 2.47 65 2.47 36 2.48 22 2.48
75 2.49 72 2.49 64 2.54 5 2.54
72 0.939 0.758 0.739- 30 2.43 30 2.43 36 2.45 5 2.47 37 2.48 23 2.48 71 2.49 6 2.54
65 2.54 272 2.55
73 0.939 0.758 0.261- 31 2.43 31 2.43 35 2.45 4 2.47 38 2.48 24 2.48 70 2.49 7 2.54
66 2.54
74 0.924 0.697 0.500- 32 2.43 32 2.43 26 2.45 27 2.45 69 2.47 68 2.47 39 2.48 25 2.48
76 2.49 75 2.49 67 2.54 8 2.54
75 0.939 0.758 0.580- 33 2.43 33 2.43 36 2.45 39 2.45 5 2.47 8 2.47 40 2.48 26 2.48
71 2.49 74 2.49 9 2.54 68 2.54
76 0.939 0.758 0.420- 34 2.43 34 2.43 35 2.45 39 2.45 4 2.47 8 2.47 41 2.48 27 2.48
70 2.49 74 2.49 10 2.54 69 2.54
77 0.061 0.242 0.340- 119 2.43 119 2.43 118 2.45 115 2.45 150 2.47 147 2.47 112 2.48 126 2.48
83 2.49 80 2.49 144 2.54 84 2.54
78 0.061 0.242 0.660- 120 2.43 120 2.43 117 2.45 114 2.45 149 2.47 146 2.47 113 2.48 127 2.48
82 2.49 79 2.49 145 2.54 85 2.54
79 0.076 0.303 0.739- 246 2.16 121 2.43 121 2.43 127 2.45 85 2.47 114 2.48 128 2.48 78 2.49
86 2.54 146 2.54
80 0.076 0.303 0.261- 245 2.16 122 2.43 122 2.43 126 2.45 84 2.47 115 2.48 129 2.48 77 2.49
87 2.54 147 2.54
81 0.061 0.242 0.500- 123 2.43 123 2.43 117 2.45 118 2.45 150 2.47 149 2.47 116 2.48 130 2.48
82 2.49 83 2.49 148 2.54 88 2.54
82 0.076 0.303 0.580- 124 2.43 124 2.43 127 2.45 130 2.45 85 2.47 88 2.47 117 2.48 131 2.48
78 2.49 81 2.49 89 2.54 149 2.54
83 0.076 0.303 0.420- 125 2.43 125 2.43 126 2.45 130 2.45 84 2.47 88 2.47 118 2.48 132 2.48
77 2.49 81 2.49 90 2.54 150 2.54
84 0.333 0.333 0.340- 126 2.43 126 2.43 125 2.45 122 2.45 83 2.47 80 2.47 49 2.48 119 2.48
90 2.49 87 2.49 77 2.54 91 2.54
85 0.333 0.333 0.660- 127 2.43 127 2.43 124 2.45 121 2.45 82 2.47 79 2.47 50 2.48 120 2.48
89 2.49 86 2.49 78 2.54 92 2.54
86 0.348 0.394 0.739- 128 2.43 128 2.43 50 2.45 92 2.47 51 2.48 121 2.48 85 2.49 79 2.54
93 2.54
87 0.348 0.394 0.261- 129 2.43 129 2.43 49 2.45 91 2.47 52 2.48 122 2.48 84 2.49 80 2.54
94 2.54 251 2.60
88 0.333 0.333 0.500- 130 2.43 130 2.43 124 2.45 125 2.45 82 2.47 83 2.47 53 2.48 123 2.48
90 2.49 89 2.49 81 2.54 95 2.54
89 0.348 0.394 0.580- 131 2.43 131 2.43 50 2.45 53 2.45 92 2.47 95 2.47 54 2.48 124 2.48
85 2.49 88 2.49 82 2.54 96 2.54
90 0.348 0.394 0.420- 132 2.43 132 2.43 49 2.45 53 2.45 91 2.47 95 2.47 55 2.48 125 2.48
84 2.49 88 2.49 83 2.54 97 2.54
91 0.606 0.424 0.340- 49 2.43 49 2.43 132 2.45 129 2.45 90 2.47 87 2.47 126 2.48 56 2.48
97 2.49 94 2.49 84 2.54 98 2.54
92 0.606 0.424 0.660- 50 2.43 50 2.43 131 2.45 128 2.45 89 2.47 86 2.47 127 2.48 57 2.48
96 2.49 93 2.49 85 2.54 99 2.54
93 0.621 0.485 0.739- 256 2.12 51 2.43 51 2.43 57 2.45 99 2.47 128 2.48 58 2.48 92 2.49
86 2.54 100 2.54
94 0.621 0.485 0.261- 255 2.12 52 2.43 52 2.43 56 2.45 98 2.47 129 2.48 59 2.48 91 2.49
87 2.54 101 2.54
95 0.606 0.424 0.500- 53 2.43 53 2.43 132 2.45 131 2.45 90 2.47 89 2.47 130 2.48 60 2.48
96 2.49 97 2.49 88 2.54 102 2.54
96 0.621 0.485 0.580- 54 2.43 54 2.43 57 2.45 60 2.45 99 2.47 102 2.47 131 2.48 61 2.48
92 2.49 95 2.49 89 2.54 103 2.54
97 0.621 0.485 0.420- 55 2.43 55 2.43 56 2.45 60 2.45 98 2.47 102 2.47 132 2.48 62 2.48
91 2.49 95 2.49 90 2.54 104 2.54
98 0.879 0.515 0.340- 56 2.43 56 2.43 55 2.45 52 2.45 97 2.47 94 2.47 63 2.48 49 2.48
104 2.49 101 2.49 21 2.54 91 2.54
99 0.879 0.515 0.660- 57 2.43 57 2.43 54 2.45 51 2.45 96 2.47 93 2.47 64 2.48 50 2.48
103 2.49 100 2.49 22 2.54 92 2.54
100 0.894 0.576 0.739- 58 2.43 58 2.43 64 2.45 22 2.47 65 2.48 51 2.48 99 2.49 23 2.54
93 2.54
101 0.894 0.576 0.261- 59 2.43 59 2.43 63 2.45 21 2.47 66 2.48 52 2.48 98 2.49 24 2.54
94 2.54 261 2.59
102 0.879 0.515 0.500- 60 2.43 60 2.43 54 2.45 55 2.45 97 2.47 96 2.47 67 2.48 53 2.48
104 2.49 103 2.49 25 2.54 95 2.54
103 0.894 0.576 0.580- 61 2.43 61 2.43 64 2.45 67 2.45 22 2.47 25 2.47 68 2.48 54 2.48
99 2.49 102 2.49 26 2.54 96 2.54
104 0.894 0.576 0.420- 62 2.43 62 2.43 63 2.45 67 2.45 21 2.47 25 2.47 69 2.48 55 2.48
98 2.49 102 2.49 27 2.54 97 2.54
105 0.015 0.061 0.340- 137 2.43 137 2.43 136 2.45 134 2.45 154 2.47 152 2.47 1 2.48 144 2.48
111 2.49 108 2.49 112 2.54 18 2.54
106 0.015 0.061 0.660- 138 2.43 138 2.43 135 2.45 133 2.45 153 2.47 151 2.47 2 2.48 145 2.48
110 2.49 107 2.49 113 2.54 19 2.54
107 0.030 0.121 0.739- 139 2.43 139 2.43 145 2.45 113 2.47 146 2.48 133 2.48 106 2.49 232 2.50
114 2.54 151 2.54
108 0.030 0.121 0.261- 140 2.43 140 2.43 144 2.45 112 2.47 147 2.48 134 2.48 105 2.49 115 2.54
152 2.54
109 0.015 0.061 0.500- 141 2.43 141 2.43 135 2.45 136 2.45 154 2.47 153 2.47 3 2.48 148 2.48
111 2.49 110 2.49 116 2.54 20 2.54
110 0.030 0.121 0.580- 142 2.43 142 2.43 145 2.45 148 2.45 113 2.47 116 2.47 149 2.48 135 2.48
106 2.49 109 2.49 117 2.54 153 2.54
111 0.030 0.121 0.420- 143 2.43 143 2.43 144 2.45 148 2.45 112 2.47 116 2.47 150 2.48 136 2.48
105 2.49 109 2.49 118 2.54 154 2.54
112 0.288 0.152 0.340- 144 2.43 144 2.43 143 2.45 140 2.45 111 2.47 108 2.47 77 2.48 137 2.48
118 2.49 115 2.49 119 2.54 105 2.54
113 0.288 0.152 0.660- 145 2.43 145 2.43 142 2.45 139 2.45 110 2.47 107 2.47 78 2.48 138 2.48
117 2.49 114 2.49 120 2.54 106 2.54
114 0.303 0.212 0.739- 146 2.43 146 2.43 78 2.45 120 2.47 79 2.48 139 2.48 236 2.49 113 2.49
107 2.54 121 2.54
115 0.303 0.212 0.261- 147 2.43 147 2.43 77 2.45 119 2.47 80 2.48 140 2.48 235 2.49 112 2.49
108 2.54 122 2.54
116 0.288 0.152 0.500- 148 2.43 148 2.43 142 2.45 143 2.45 110 2.47 111 2.47 81 2.48 141 2.48
118 2.49 117 2.49 123 2.54 109 2.54
117 0.303 0.212 0.580- 149 2.43 149 2.43 78 2.45 81 2.45 120 2.47 123 2.47 82 2.48 142 2.48
113 2.49 116 2.49 110 2.54 124 2.54
118 0.303 0.212 0.420- 150 2.43 150 2.43 77 2.45 81 2.45 119 2.47 123 2.47 83 2.48 143 2.48
112 2.49 116 2.49 111 2.54 125 2.54
119 0.561 0.242 0.340- 77 2.43 77 2.43 150 2.45 147 2.45 118 2.47 115 2.47 144 2.48 84 2.48
125 2.49 122 2.49 112 2.54 126 2.54
120 0.561 0.242 0.660- 78 2.43 78 2.43 149 2.45 146 2.45 117 2.47 114 2.47 145 2.48 85 2.48
124 2.49 121 2.49 113 2.54 127 2.54
121 0.576 0.303 0.739- 79 2.43 79 2.43 85 2.45 127 2.47 146 2.48 86 2.48 120 2.49 128 2.54
114 2.54 242 2.59
122 0.576 0.303 0.261- 80 2.43 80 2.43 84 2.45 126 2.47 147 2.48 87 2.48 119 2.49 129 2.54
115 2.54
123 0.561 0.242 0.500- 81 2.43 81 2.43 150 2.45 149 2.45 118 2.47 117 2.47 148 2.48 88 2.48
124 2.49 125 2.49 116 2.54 130 2.54
124 0.576 0.303 0.580- 82 2.43 82 2.43 85 2.45 88 2.45 127 2.47 130 2.47 149 2.48 89 2.48
120 2.49 123 2.49 131 2.54 117 2.54
125 0.576 0.303 0.420- 83 2.43 83 2.43 84 2.45 88 2.45 126 2.47 130 2.47 150 2.48 90 2.48
119 2.49 123 2.49 132 2.54 118 2.54
126 0.833 0.333 0.340- 84 2.43 84 2.43 83 2.45 80 2.45 125 2.47 122 2.47 91 2.48 77 2.48
132 2.49 129 2.49 119 2.54 49 2.54
127 0.833 0.333 0.660- 85 2.43 85 2.43 82 2.45 79 2.45 124 2.47 121 2.47 92 2.48 78 2.48
131 2.49 128 2.49 120 2.54 50 2.54
128 0.848 0.394 0.739- 86 2.43 86 2.43 92 2.45 50 2.47 93 2.48 79 2.48 127 2.49 121 2.54
51 2.54 246 2.60
129 0.848 0.394 0.261- 87 2.43 87 2.43 91 2.45 49 2.47 94 2.48 80 2.48 126 2.49 122 2.54
52 2.54 245 2.60
130 0.833 0.333 0.500- 88 2.43 88 2.43 82 2.45 83 2.45 125 2.47 124 2.47 95 2.48 81 2.48
132 2.49 131 2.49 123 2.54 53 2.54
131 0.848 0.394 0.580- 89 2.43 89 2.43 92 2.45 95 2.45 50 2.47 53 2.47 96 2.48 82 2.48
127 2.49 130 2.49 124 2.54 54 2.54
132 0.848 0.394 0.420- 90 2.43 90 2.43 91 2.45 95 2.45 49 2.47 53 2.47 97 2.48 83 2.48
126 2.49 130 2.49 125 2.54 55 2.54
133 0.258 0.030 0.739- 151 2.43 151 2.43 106 2.45 286 2.46 138 2.47 13 2.48 107 2.48 2 2.49
139 2.54 44 2.54
134 0.258 0.030 0.261- 152 2.43 152 2.43 105 2.45 285 2.46 137 2.47 14 2.48 108 2.48 1 2.49
140 2.54 45 2.54
135 0.258 0.030 0.580- 153 2.43 153 2.43 106 2.45 109 2.45 138 2.47 141 2.47 16 2.48 110 2.48
2 2.49 3 2.49 142 2.54 47 2.54
136 0.258 0.030 0.420- 154 2.43 154 2.43 105 2.45 109 2.45 137 2.47 141 2.47 17 2.48 111 2.48
1 2.49 3 2.49 143 2.54 48 2.54
137 0.515 0.061 0.340- 105 2.43 105 2.43 154 2.45 152 2.45 136 2.47 134 2.47 18 2.48 112 2.48
143 2.49 140 2.49 144 2.54 1 2.54
138 0.515 0.061 0.660- 106 2.43 106 2.43 153 2.45 151 2.45 135 2.47 133 2.47 19 2.48 113 2.48
142 2.49 139 2.49 145 2.54 2 2.54
139 0.530 0.121 0.739- 236 2.29 107 2.43 107 2.43 113 2.45 145 2.47 114 2.48 151 2.48 138 2.49
146 2.54 133 2.54
140 0.530 0.121 0.261- 235 2.29 108 2.43 108 2.43 112 2.45 144 2.47 115 2.48 152 2.48 137 2.49
147 2.54 134 2.54
141 0.515 0.061 0.500- 109 2.43 109 2.43 154 2.45 153 2.45 136 2.47 135 2.47 20 2.48 116 2.48
143 2.49 142 2.49 148 2.54 3 2.54
142 0.530 0.121 0.580- 110 2.43 110 2.43 113 2.45 116 2.45 145 2.47 148 2.47 117 2.48 153 2.48
138 2.49 141 2.49 149 2.54 135 2.54
143 0.530 0.121 0.420- 111 2.43 111 2.43 112 2.45 116 2.45 144 2.47 148 2.47 118 2.48 154 2.48
137 2.49 141 2.49 150 2.54 136 2.54
144 0.788 0.152 0.340- 112 2.43 112 2.43 111 2.45 108 2.45 143 2.47 140 2.47 119 2.48 105 2.48
150 2.49 147 2.49 77 2.54 137 2.54
145 0.788 0.152 0.660- 113 2.43 113 2.43 110 2.45 107 2.45 142 2.47 139 2.47 120 2.48 106 2.48
149 2.49 146 2.49 78 2.54 138 2.54
146 0.803 0.212 0.739- 114 2.43 114 2.43 120 2.45 78 2.47 121 2.48 107 2.48 145 2.49 139 2.54
79 2.54 236 2.70
147 0.803 0.212 0.261- 115 2.43 115 2.43 119 2.45 77 2.47 122 2.48 108 2.48 144 2.49 140 2.54
80 2.54 241 2.68 235 2.70
148 0.788 0.152 0.500- 116 2.43 116 2.43 110 2.45 111 2.45 143 2.47 142 2.47 123 2.48 109 2.48
150 2.49 149 2.49 81 2.54 141 2.54
149 0.803 0.212 0.580- 117 2.43 117 2.43 120 2.45 123 2.45 78 2.47 81 2.47 124 2.48 110 2.48
145 2.49 148 2.49 142 2.54 82 2.54
150 0.803 0.212 0.420- 118 2.43 118 2.43 119 2.45 123 2.45 77 2.47 81 2.47 125 2.48 111 2.48
144 2.49 148 2.49 143 2.54 83 2.54
151 0.758 0.030 0.739- 133 2.43 133 2.43 286 2.44 138 2.45 106 2.47 44 2.48 139 2.48 19 2.49
107 2.54 13 2.54
152 0.758 0.030 0.261- 134 2.43 134 2.43 285 2.44 137 2.45 105 2.47 45 2.48 140 2.48 18 2.49
108 2.54 14 2.54
153 0.758 0.030 0.580- 135 2.43 135 2.43 138 2.45 141 2.45 106 2.47 109 2.47 47 2.48 142 2.48
19 2.49 20 2.49 110 2.54 16 2.54
154 0.758 0.030 0.420- 136 2.43 136 2.43 137 2.45 141 2.45 105 2.47 109 2.47 48 2.48 143 2.48
18 2.49 20 2.49 111 2.54 17 2.54
155 0.653 0.116 0.871- 227 1.82 232 1.89 236 1.97 234 1.97
156 0.847 0.051 0.129- 228 1.82 231 1.89 285 1.97 283 1.97
157 0.807 0.167 0.129- 241 1.82 228 1.86 235 1.99 233 1.99
158 0.347 0.116 0.129- 231 1.85 228 1.88 235 1.95 233 1.95
159 0.153 0.051 0.871- 232 1.85 227 1.88 286 1.95 284 1.95
160 0.347 0.107 0.957- 234 1.82 230 1.89 227 1.97 229 1.97
161 0.807 0.056 0.957- 230 1.82 284 1.86 227 1.99 229 1.99
162 0.347 0.004 0.957- 280 1.85 284 1.88 227 1.95 229 1.95
163 0.153 0.060 0.043- 283 1.82 229 1.89 228 1.97 230 1.97
164 0.693 0.111 0.043- 229 1.82 233 1.86 228 1.99 230 1.99
165 0.153 0.162 0.043- 239 1.85 233 1.88 228 1.95 230 1.95
166 0.153 0.282 0.871- 237 1.82 242 1.89 246 1.97 244 1.97
167 0.347 0.218 0.129- 238 1.82 241 1.89 235 1.97 233 1.97
168 0.307 0.333 0.129- 251 1.82 238 1.86 245 1.99 243 1.99
169 0.847 0.282 0.129- 241 1.85 238 1.88 245 1.95 243 1.95
170 0.193 0.167 0.871- 232 1.82 237 1.86 236 1.99 234 1.99
171 0.653 0.218 0.871- 242 1.85 237 1.88 236 1.95 234 1.95
172 0.847 0.273 0.957- 244 1.82 240 1.89 237 1.97 239 1.97
173 0.307 0.222 0.957- 240 1.82 234 1.86 237 1.99 239 1.99
174 0.847 0.171 0.957- 230 1.85 234 1.88 237 1.95 239 1.95
175 0.653 0.227 0.043- 233 1.82 239 1.89 238 1.97 240 1.97
176 0.193 0.278 0.043- 239 1.82 243 1.86 238 1.99 240 1.99
177 0.653 0.329 0.043- 249 1.85 243 1.88 238 1.95 240 1.95
178 0.653 0.449 0.871- 247 1.82 252 1.89 256 1.97 254 1.97
179 0.847 0.384 0.129- 248 1.82 251 1.89 245 1.97 243 1.97
180 0.807 0.500 0.129- 261 1.82 248 1.86 255 1.99 253 1.99
181 0.347 0.449 0.129- 251 1.85 248 1.88 255 1.95 253 1.95
182 0.693 0.333 0.871- 242 1.82 247 1.86 246 1.99 244 1.99
183 0.153 0.384 0.871- 252 1.85 247 1.88 246 1.95 244 1.95
184 0.347 0.440 0.957- 254 1.82 250 1.89 247 1.97 249 1.97
185 0.807 0.389 0.957- 250 1.82 244 1.86 247 1.99 249 1.99
186 0.347 0.338 0.957- 240 1.85 244 1.88 247 1.95 249 1.95
187 0.153 0.393 0.043- 243 1.82 249 1.89 248 1.97 250 1.97
188 0.693 0.444 0.043- 249 1.82 253 1.86 248 1.99 250 1.99
189 0.153 0.496 0.043- 259 1.85 253 1.88 248 1.95 250 1.95
190 0.153 0.616 0.871- 257 1.82 262 1.89 266 1.97 264 1.97
191 0.347 0.551 0.129- 258 1.82 261 1.89 255 1.97 253 1.97
192 0.307 0.667 0.129- 271 1.82 258 1.86 265 1.99 263 1.99
193 0.847 0.616 0.129- 261 1.85 258 1.88 265 1.95 263 1.95
194 0.193 0.500 0.871- 252 1.82 257 1.86 256 1.99 254 1.99
195 0.653 0.551 0.871- 262 1.85 257 1.88 256 1.95 254 1.95
196 0.847 0.607 0.957- 264 1.82 260 1.89 257 1.97 259 1.97
197 0.307 0.556 0.957- 260 1.82 254 1.86 257 1.99 259 1.99
198 0.847 0.504 0.957- 250 1.85 254 1.88 257 1.95 259 1.95
199 0.653 0.560 0.043- 253 1.82 259 1.89 258 1.97 260 1.97
200 0.193 0.611 0.043- 259 1.82 263 1.86 258 1.99 260 1.99
201 0.653 0.662 0.043- 269 1.85 263 1.88 258 1.95 260 1.95
202 0.653 0.782 0.871- 267 1.82 272 1.89 276 1.97 274 1.97
203 0.847 0.718 0.129- 268 1.82 271 1.89 265 1.97 263 1.97
204 0.807 0.833 0.129- 281 1.82 268 1.86 275 1.99 273 1.99
205 0.347 0.782 0.129- 271 1.85 268 1.88 275 1.95 273 1.95
206 0.693 0.667 0.871- 262 1.82 267 1.86 266 1.99 264 1.99
207 0.153 0.718 0.871- 272 1.85 267 1.88 266 1.95 264 1.95
208 0.347 0.773 0.957- 274 1.82 270 1.89 267 1.97 269 1.97
209 0.807 0.722 0.957- 270 1.82 264 1.86 267 1.99 269 1.99
210 0.347 0.671 0.957- 260 1.85 264 1.88 267 1.95 269 1.95
211 0.153 0.727 0.043- 263 1.82 269 1.89 268 1.97 270 1.97
212 0.693 0.778 0.043- 269 1.82 273 1.86 268 1.99 270 1.99
213 0.153 0.829 0.043- 279 1.85 273 1.88 268 1.95 270 1.95
214 0.153 0.949 0.871- 277 1.82 282 1.89 286 1.97 284 1.97
215 0.347 0.884 0.129- 278 1.82 281 1.89 275 1.97 273 1.97
216 0.307 0.000 0.129- 231 1.82 278 1.86 285 1.99 283 1.99
217 0.847 0.949 0.129- 281 1.85 278 1.88 285 1.95 283 1.95
218 0.193 0.833 0.871- 272 1.82 277 1.86 276 1.99 274 1.99
219 0.653 0.884 0.871- 282 1.85 277 1.88 276 1.95 274 1.95
220 0.847 0.940 0.957- 284 1.82 280 1.89 277 1.97 279 1.97
221 0.307 0.889 0.957- 280 1.82 274 1.86 277 1.99 279 1.99
222 0.847 0.838 0.957- 270 1.85 274 1.88 277 1.95 279 1.95
223 0.653 0.893 0.043- 273 1.82 279 1.89 278 1.97 280 1.97
224 0.193 0.944 0.043- 279 1.82 283 1.86 278 1.99 280 1.99
225 0.653 0.996 0.043- 229 1.85 283 1.88 278 1.95 280 1.95
226 0.693 0.000 0.871- 282 1.82 227 1.86 286 1.99 284 1.99
227 0.500 0.056 0.904- 155 1.82 226 1.86 159 1.88 162 1.95 160 1.97 161 1.99 229 2.65 234 2.73
284 2.79
228 0.000 0.111 0.096- 156 1.82 157 1.86 158 1.88 165 1.95 163 1.97 164 1.99 230 2.65 283 2.73
233 2.79
229 0.500 0.056 0.010- 164 1.82 225 1.85 163 1.89 162 1.95 160 1.97 161 1.99 227 2.65 280 2.73
230 2.79
230 0.000 0.111 0.990- 161 1.82 174 1.85 160 1.89 165 1.95 163 1.97 164 1.99 228 2.65 239 2.73
229 2.79
231 0.500 0.056 0.162- 216 1.82 158 1.85 156 1.89 235 2.73 285 2.79
232 0.000 0.111 0.838- 170 1.82 159 1.85 155 1.89 107 2.50 286 2.73 236 2.79
233 0.500 0.167 0.076- 175 1.82 164 1.86 165 1.88 158 1.95 167 1.97 157 1.99 235 2.65 238 2.73
228 2.79
234 0.500 0.167 0.924- 160 1.82 173 1.86 174 1.88 171 1.95 155 1.97 170 1.99 236 2.65 227 2.73
237 2.79
235 0.500 0.167 0.181- 158 1.95 167 1.97 157 1.99 140 2.29 115 2.49 233 2.65 147 2.70 231 2.73
241 2.79
236 0.500 0.167 0.819- 171 1.95 155 1.97 170 1.99 139 2.29 114 2.49 234 2.65 146 2.70 242 2.73
232 2.79
237 0.000 0.222 0.904- 166 1.82 170 1.86 171 1.88 174 1.95 172 1.97 173 1.99 239 2.65 244 2.73
234 2.79
238 0.500 0.278 0.096- 167 1.82 168 1.86 169 1.88 177 1.95 175 1.97 176 1.99 240 2.65 233 2.73
243 2.79
239 0.000 0.222 0.010- 176 1.82 165 1.85 175 1.89 174 1.95 172 1.97 173 1.99 237 2.65 230 2.73
240 2.79
240 0.500 0.278 0.990- 173 1.82 186 1.85 172 1.89 177 1.95 175 1.97 176 1.99 238 2.65 249 2.73
239 2.79
241 0.000 0.222 0.162- 157 1.82 169 1.85 167 1.89 147 2.68 245 2.73 235 2.79
242 0.500 0.278 0.838- 182 1.82 171 1.85 166 1.89 121 2.59 236 2.73 246 2.79
243 0.000 0.333 0.076- 187 1.82 176 1.86 177 1.88 169 1.95 179 1.97 168 1.99 245 2.65 248 2.73
238 2.79
244 0.000 0.333 0.924- 172 1.82 185 1.86 186 1.88 183 1.95 166 1.97 182 1.99 246 2.65 237 2.73
247 2.79
245 0.000 0.333 0.181- 169 1.95 179 1.97 168 1.99 80 2.16 129 2.60 243 2.65 241 2.73 251 2.79
246 0.000 0.333 0.819- 183 1.95 166 1.97 182 1.99 79 2.16 128 2.60 244 2.65 252 2.73 242 2.79
247 0.500 0.389 0.904- 178 1.82 182 1.86 183 1.88 186 1.95 184 1.97 185 1.99 249 2.65 254 2.73
244 2.79
248 0.000 0.444 0.096- 179 1.82 180 1.86 181 1.88 189 1.95 187 1.97 188 1.99 250 2.65 243 2.73
253 2.79
249 0.500 0.389 0.010- 188 1.82 177 1.85 187 1.89 186 1.95 184 1.97 185 1.99 247 2.65 240 2.73
250 2.79
250 0.000 0.444 0.990- 185 1.82 198 1.85 184 1.89 189 1.95 187 1.97 188 1.99 248 2.65 259 2.73
249 2.79
251 0.500 0.389 0.162- 168 1.82 181 1.85 179 1.89 87 2.60 255 2.73 245 2.79
252 0.000 0.444 0.838- 194 1.82 183 1.85 178 1.89 246 2.73 51 2.73 256 2.79
253 0.500 0.500 0.076- 199 1.82 188 1.86 189 1.88 181 1.95 191 1.97 180 1.99 255 2.65 258 2.73
248 2.79
254 0.500 0.500 0.924- 184 1.82 197 1.86 198 1.88 195 1.95 178 1.97 194 1.99 256 2.65 247 2.73
257 2.79
255 0.500 0.500 0.181- 181 1.95 191 1.97 180 1.99 94 2.12 253 2.65 251 2.73 52 2.74 59 2.77
261 2.79
256 0.500 0.500 0.819- 195 1.95 178 1.97 194 1.99 93 2.12 254 2.65 262 2.73 51 2.74 58 2.77
252 2.79
257 0.000 0.556 0.904- 190 1.82 194 1.86 195 1.88 198 1.95 196 1.97 197 1.99 259 2.65 264 2.73
254 2.79
258 0.500 0.611 0.096- 191 1.82 192 1.86 193 1.88 201 1.95 199 1.97 200 1.99 260 2.65 253 2.73
263 2.79
259 0.000 0.556 0.010- 200 1.82 189 1.85 199 1.89 198 1.95 196 1.97 197 1.99 257 2.65 250 2.73
260 2.79
260 0.500 0.611 0.990- 197 1.82 210 1.85 196 1.89 201 1.95 199 1.97 200 1.99 258 2.65 269 2.73
259 2.79
261 0.000 0.556 0.162- 180 1.82 193 1.85 191 1.89 101 2.59 265 2.73 255 2.79
262 0.500 0.611 0.838- 206 1.82 195 1.85 190 1.89 58 2.68 256 2.73 266 2.79
263 0.000 0.667 0.076- 211 1.82 200 1.86 201 1.88 193 1.95 203 1.97 192 1.99 265 2.65 268 2.73
258 2.79
264 0.000 0.667 0.924- 196 1.82 209 1.86 210 1.88 207 1.95 190 1.97 206 1.99 266 2.65 257 2.73
267 2.79
265 0.000 0.667 0.181- 193 1.95 203 1.97 192 1.99 24 2.16 66 2.57 263 2.65 261 2.73 271 2.79
266 0.000 0.667 0.819- 207 1.95 190 1.97 206 1.99 23 2.16 65 2.57 264 2.65 272 2.73 262 2.79
267 0.500 0.722 0.904- 202 1.82 206 1.86 207 1.88 210 1.95 208 1.97 209 1.99 269 2.65 274 2.73
264 2.79
268 0.000 0.778 0.096- 203 1.82 204 1.86 205 1.88 213 1.95 211 1.97 212 1.99 270 2.65 263 2.73
273 2.79
269 0.500 0.722 0.010- 212 1.82 201 1.85 211 1.89 210 1.95 208 1.97 209 1.99 267 2.65 260 2.73
270 2.79
270 0.000 0.778 0.990- 209 1.82 222 1.85 208 1.89 213 1.95 211 1.97 212 1.99 268 2.65 279 2.73
269 2.79
271 0.500 0.722 0.162- 192 1.82 205 1.85 203 1.89 31 2.65 275 2.73 265 2.79
272 0.000 0.778 0.838- 218 1.82 207 1.85 202 1.89 72 2.55 266 2.73 276 2.79
273 0.500 0.833 0.076- 223 1.82 212 1.86 213 1.88 205 1.95 215 1.97 204 1.99 275 2.65 278 2.73
268 2.79
274 0.500 0.833 0.924- 208 1.82 221 1.86 222 1.88 219 1.95 202 1.97 218 1.99 276 2.65 267 2.73
277 2.79
275 0.500 0.833 0.181- 205 1.95 215 1.97 204 1.99 38 2.27 7 2.47 273 2.65 31 2.72 271 2.73
281 2.79
276 0.500 0.833 0.819- 219 1.95 202 1.97 218 1.99 37 2.27 6 2.47 274 2.65 30 2.72 282 2.73
272 2.79
277 0.000 0.889 0.904- 214 1.82 218 1.86 219 1.88 222 1.95 220 1.97 221 1.99 279 2.65 284 2.73
274 2.79
278 0.500 0.944 0.096- 215 1.82 216 1.86 217 1.88 225 1.95 223 1.97 224 1.99 280 2.65 273 2.73
283 2.79
279 0.000 0.889 0.010- 224 1.82 213 1.85 223 1.89 222 1.95 220 1.97 221 1.99 277 2.65 270 2.73
280 2.79
280 0.500 0.944 0.990- 221 1.82 162 1.85 220 1.89 225 1.95 223 1.97 224 1.99 278 2.65 229 2.73
279 2.79
281 0.000 0.889 0.162- 204 1.82 217 1.85 215 1.89 285 2.73 45 2.77 275 2.79
282 0.500 0.944 0.838- 226 1.82 219 1.85 214 1.89 13 2.49 276 2.73 286 2.79
283 0.000 0.000 0.076- 163 1.82 224 1.86 225 1.88 217 1.95 156 1.97 216 1.99 285 2.65 228 2.73
278 2.79
284 0.000 0.000 0.924- 220 1.82 161 1.86 162 1.88 159 1.95 214 1.97 226 1.99 286 2.65 277 2.73
227 2.79
285 0.000 0.000 0.181- 217 1.95 156 1.97 216 1.99 152 2.44 134 2.46 45 2.48 283 2.65 281 2.73
231 2.79
286 0.000 0.000 0.819- 159 1.95 214 1.97 226 1.99 151 2.44 133 2.46 44 2.48 284 2.65 232 2.73
282 2.79
LATTYP: Found a simple monoclinic cell.
ALAT = 4.8550400000
B/A-ratio = 5.1946901076
C/A-ratio = 4.9789291136
COS(beta) = -0.0262153325
Lattice vectors:
A1 = ( 4.8550400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -25.2204282600)
A3 = ( -0.6337006100, 24.1645922400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2958.8622
direct lattice vectors reciprocal lattice vectors
4.855040000 0.000000000 0.000000000 0.205971526 0.005401468 0.000000000
-0.633700610 24.164592240 0.000000000 0.000000000 0.041382863 0.000000000
0.000000000 0.000000000 25.220428260 0.000000000 0.000000000 0.039650397
length of vectors
4.855040000 24.172900004 25.220428260 0.206042339 0.041382863 0.039650397
position of ions in fractional coordinates (direct lattice)
0.242424240 0.969696970 0.340480110
0.242424240 0.969696970 0.659519890
0.242424240 0.969696970 0.500000000
0.196969700 0.787878790 0.340480110
0.196969700 0.787878790 0.659519890
0.212121210 0.848484850 0.739279840
0.212121210 0.848484850 0.260720160
0.196969700 0.787878790 0.500000000
0.212121210 0.848484850 0.579759950
0.212121210 0.848484850 0.420240050
0.469696970 0.878787880 0.340480110
0.469696970 0.878787880 0.659519890
0.484848480 0.939393940 0.739279840
0.484848480 0.939393940 0.260720160
0.469696970 0.878787880 0.500000000
0.484848480 0.939393940 0.579759950
0.484848480 0.939393940 0.420240050
0.742424240 0.969696970 0.340480110
0.742424240 0.969696970 0.659519890
0.742424240 0.969696970 0.500000000
0.151515150 0.606060610 0.340480110
0.151515150 0.606060610 0.659519890
0.166666670 0.666666670 0.739279840
0.166666670 0.666666670 0.260720160
0.151515150 0.606060610 0.500000000
0.166666670 0.666666670 0.579759950
0.166666670 0.666666670 0.420240050
0.424242420 0.696969700 0.340480110
0.424242420 0.696969700 0.659519890
0.439393940 0.757575760 0.739279840
0.439393940 0.757575760 0.260720160
0.424242420 0.696969700 0.500000000
0.439393940 0.757575760 0.579759950
0.439393940 0.757575760 0.420240050
0.696969700 0.787878790 0.340480110
0.696969700 0.787878790 0.659519890
0.712121210 0.848484850 0.739279840
0.712121210 0.848484850 0.260720160
0.696969700 0.787878790 0.500000000
0.712121210 0.848484850 0.579759950
0.712121210 0.848484850 0.420240050
0.969696970 0.878787880 0.340480110
0.969696970 0.878787880 0.659519890
0.984848480 0.939393940 0.739279840
0.984848480 0.939393940 0.260720160
0.969696970 0.878787880 0.500000000
0.984848480 0.939393940 0.579759950
0.984848480 0.939393940 0.420240050
0.106060610 0.424242420 0.340480110
0.106060610 0.424242420 0.659519890
0.121212120 0.484848480 0.739279840
0.121212120 0.484848480 0.260720160
0.106060610 0.424242420 0.500000000
0.121212120 0.484848480 0.579759950
0.121212120 0.484848480 0.420240050
0.378787880 0.515151520 0.340480110
0.378787880 0.515151520 0.659519890
0.393939390 0.575757580 0.739279840
0.393939390 0.575757580 0.260720160
0.378787880 0.515151520 0.500000000
0.393939390 0.575757580 0.579759950
0.393939390 0.575757580 0.420240050
0.651515150 0.606060610 0.340480110
0.651515150 0.606060610 0.659519890
0.666666670 0.666666670 0.739279840
0.666666670 0.666666670 0.260720160
0.651515150 0.606060610 0.500000000
0.666666670 0.666666670 0.579759950
0.666666670 0.666666670 0.420240050
0.924242420 0.696969700 0.340480110
0.924242420 0.696969700 0.659519890
0.939393940 0.757575760 0.739279840
0.939393940 0.757575760 0.260720160
0.924242420 0.696969700 0.500000000
0.939393940 0.757575760 0.579759950
0.939393940 0.757575760 0.420240050
0.060606060 0.242424240 0.340480110
0.060606060 0.242424240 0.659519890
0.075757580 0.303030300 0.739279840
0.075757580 0.303030300 0.260720160
0.060606060 0.242424240 0.500000000
0.075757580 0.303030300 0.579759950
0.075757580 0.303030300 0.420240050
0.333333330 0.333333330 0.340480110
0.333333330 0.333333330 0.659519890
0.348484850 0.393939390 0.739279840
0.348484850 0.393939390 0.260720160
0.333333330 0.333333330 0.500000000
0.348484850 0.393939390 0.579759950
0.348484850 0.393939390 0.420240050
0.606060610 0.424242420 0.340480110
0.606060610 0.424242420 0.659519890
0.621212120 0.484848480 0.739279840
0.621212120 0.484848480 0.260720160
0.606060610 0.424242420 0.500000000
0.621212120 0.484848480 0.579759950
0.621212120 0.484848480 0.420240050
0.878787880 0.515151520 0.340480110
0.878787880 0.515151520 0.659519890
0.893939390 0.575757580 0.739279840
0.893939390 0.575757580 0.260720160
0.878787880 0.515151520 0.500000000
0.893939390 0.575757580 0.579759950
0.893939390 0.575757580 0.420240050
0.015151520 0.060606060 0.340480110
0.015151520 0.060606060 0.659519890
0.030303030 0.121212120 0.739279840
0.030303030 0.121212120 0.260720160
0.015151520 0.060606060 0.500000000
0.030303030 0.121212120 0.579759950
0.030303030 0.121212120 0.420240050
0.287878790 0.151515150 0.340480110
0.287878790 0.151515150 0.659519890
0.303030300 0.212121210 0.739279840
0.303030300 0.212121210 0.260720160
0.287878790 0.151515150 0.500000000
0.303030300 0.212121210 0.579759950
0.303030300 0.212121210 0.420240050
0.560606060 0.242424240 0.340480110
0.560606060 0.242424240 0.659519890
0.575757580 0.303030300 0.739279840
0.575757580 0.303030300 0.260720160
0.560606060 0.242424240 0.500000000
0.575757580 0.303030300 0.579759950
0.575757580 0.303030300 0.420240050
0.833333330 0.333333330 0.340480110
0.833333330 0.333333330 0.659519890
0.848484850 0.393939390 0.739279840
0.848484850 0.393939390 0.260720160
0.833333330 0.333333330 0.500000000
0.848484850 0.393939390 0.579759950
0.848484850 0.393939390 0.420240050
0.257575760 0.030303030 0.739279840
0.257575760 0.030303030 0.260720160
0.257575760 0.030303030 0.579759950
0.257575760 0.030303030 0.420240050
0.515151520 0.060606060 0.340480110
0.515151520 0.060606060 0.659519890
0.530303030 0.121212120 0.739279840
0.530303030 0.121212120 0.260720160
0.515151520 0.060606060 0.500000000
0.530303030 0.121212120 0.579759950
0.530303030 0.121212120 0.420240050
0.787878790 0.151515150 0.340480110
0.787878790 0.151515150 0.659519890
0.803030300 0.212121210 0.739279840
0.803030300 0.212121210 0.260720160
0.787878790 0.151515150 0.500000000
0.803030300 0.212121210 0.579759950
0.803030300 0.212121210 0.420240050
0.757575760 0.030303030 0.739279840
0.757575760 0.030303030 0.260720160
0.757575760 0.030303030 0.579759950
0.757575760 0.030303030 0.420240050
0.653328600 0.115557130 0.871207580
0.846671400 0.051109530 0.128792420
0.806657200 0.166666670 0.128792420
0.346671400 0.115557130 0.128792420
0.153328600 0.051109530 0.871207580
0.346671400 0.106665090 0.957069190
0.806657200 0.055555560 0.957069190
0.346671400 0.004446020 0.957069190
0.153328600 0.060001580 0.042930810
0.693342800 0.111111110 0.042930810
0.153328600 0.162220640 0.042930810
0.153328600 0.282223800 0.871207580
0.346671400 0.217776200 0.128792420
0.306657200 0.333333330 0.128792420
0.846671400 0.282223800 0.128792420
0.193342800 0.166666670 0.871207580
0.653328600 0.217776200 0.871207580
0.846671400 0.273331750 0.957069190
0.306657200 0.222222220 0.957069190
0.846671400 0.171112690 0.957069190
0.653328600 0.226668250 0.042930810
0.193342800 0.277777780 0.042930810
0.653328600 0.328887310 0.042930810
0.653328600 0.448890470 0.871207580
0.846671400 0.384442870 0.128792420
0.806657200 0.500000000 0.128792420
0.346671400 0.448890470 0.128792420
0.693342800 0.333333330 0.871207580
0.153328600 0.384442870 0.871207580
0.346671400 0.439998420 0.957069190
0.806657200 0.388888890 0.957069190
0.346671400 0.337779360 0.957069190
0.153328600 0.393334910 0.042930810
0.693342800 0.444444440 0.042930810
0.153328600 0.495553980 0.042930810
0.153328600 0.615557130 0.871207580
0.346671400 0.551109530 0.128792420
0.306657200 0.666666670 0.128792420
0.846671400 0.615557130 0.128792420
0.193342800 0.500000000 0.871207580
0.653328600 0.551109530 0.871207580
0.846671400 0.606665090 0.957069190
0.306657200 0.555555560 0.957069190
0.846671400 0.504446020 0.957069190
0.653328600 0.560001580 0.042930810
0.193342800 0.611111110 0.042930810
0.653328600 0.662220640 0.042930810
0.653328600 0.782223800 0.871207580
0.846671400 0.717776200 0.128792420
0.806657200 0.833333330 0.128792420
0.346671400 0.782223800 0.128792420
0.693342800 0.666666670 0.871207580
0.153328600 0.717776200 0.871207580
0.346671400 0.773331750 0.957069190
0.806657200 0.722222220 0.957069190
0.346671400 0.671112690 0.957069190
0.153328600 0.726668250 0.042930810
0.693342800 0.777777780 0.042930810
0.153328600 0.828887310 0.042930810
0.153328600 0.948890470 0.871207580
0.346671400 0.884442870 0.128792420
0.306657200 0.000000000 0.128792420
0.846671400 0.948890470 0.128792420
0.193342800 0.833333330 0.871207580
0.653328600 0.884442870 0.871207580
0.846671400 0.939998420 0.957069190
0.306657200 0.888888890 0.957069190
0.846671400 0.837779360 0.957069190
0.653328600 0.893334910 0.042930810
0.193342800 0.944444440 0.042930810
0.653328600 0.995553980 0.042930810
0.693342800 0.000000000 0.871207580
0.500000000 0.055555560 0.904442250
1.000000000 0.111111110 0.095557750
0.500000000 0.055555560 0.009696140
1.000000000 0.111111110 0.990303860
0.500000000 0.055555560 0.162027090
1.000000000 0.111111110 0.837972910
0.500000000 0.166666670 0.076165470
0.500000000 0.166666670 0.923834530
0.500000000 0.166666670 0.181419370
0.500000000 0.166666670 0.818580630
1.000000000 0.222222220 0.904442250
0.500000000 0.277777780 0.095557750
1.000000000 0.222222220 0.009696140
0.500000000 0.277777780 0.990303860
1.000000000 0.222222220 0.162027090
0.500000000 0.277777780 0.837972910
1.000000000 0.333333330 0.076165470
1.000000000 0.333333330 0.923834530
1.000000000 0.333333330 0.181419370
1.000000000 0.333333330 0.818580630
0.500000000 0.388888890 0.904442250
1.000000000 0.444444440 0.095557750
0.500000000 0.388888890 0.009696140
1.000000000 0.444444440 0.990303860
0.500000000 0.388888890 0.162027090
1.000000000 0.444444440 0.837972910
0.500000000 0.500000000 0.076165470
0.500000000 0.500000000 0.923834530
0.500000000 0.500000000 0.181419370
0.500000000 0.500000000 0.818580630
1.000000000 0.555555560 0.904442250
0.500000000 0.611111110 0.095557750
1.000000000 0.555555560 0.009696140
0.500000000 0.611111110 0.990303860
1.000000000 0.555555560 0.162027090
0.500000000 0.611111110 0.837972910
1.000000000 0.666666670 0.076165470
1.000000000 0.666666670 0.923834530
1.000000000 0.666666670 0.181419370
1.000000000 0.666666670 0.818580630
0.500000000 0.722222220 0.904442250
1.000000000 0.777777780 0.095557750
0.500000000 0.722222220 0.009696140
1.000000000 0.777777780 0.990303860
0.500000000 0.722222220 0.162027090
1.000000000 0.777777780 0.837972910
0.500000000 0.833333330 0.076165470
0.500000000 0.833333330 0.923834530
0.500000000 0.833333330 0.181419370
0.500000000 0.833333330 0.818580630
1.000000000 0.888888890 0.904442250
0.500000000 0.944444440 0.095557750
1.000000000 0.888888890 0.009696140
0.500000000 0.944444440 0.990303860
1.000000000 0.888888890 0.162027090
0.500000000 0.944444440 0.837972910
0.000000000 0.000000000 0.076165470
0.000000000 0.000000000 0.923834530
0.000000000 0.000000000 0.181419370
0.000000000 0.000000000 0.818580630
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
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.068657175 0.001800489 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.041382863 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.039650397 0.000000000 0.000000000 1.000000000
Length of vectors
0.068680780 0.041382863 0.039650397
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
0.333333 0.000000 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.068657 0.001800 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1200
number of dos NEDOS = 301 number of ions NIONS = 286
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 362880
max r-space proj IRMAX = 1401 max aug-charges IRDMAX= 5036
dimension x,y,z NGX = 24 NGY = 120 NGZ = 126
dimension x,y,z NGXF= 48 NGYF= 240 NGZF= 252
support grid NGXF= 48 NGYF= 240 NGZF= 252
ions per type = 154 72 60
NGX,Y,Z is equivalent to a cutoff of 8.22, 8.25, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.44, 16.51, 16.61 a.u.
SYSTEM = Sandwich Al5O6-Co7-Al5O6
POSCAR = Sandwich Al5O6-Co7-Al5O6
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. 7.92 39.42 41.13*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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 = 3 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= -0.539E-27a.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 = 58.93 16.00 26.98
Ionic Valenz
ZVAL = 9.00 6.00 3.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.73 1.18
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1998.0000 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 = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.35 69.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.436256 2.714130 28.066509 2.062830
Thomas-Fermi vector in A = 2.555464
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 201
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 : 2958.86
direct lattice vectors reciprocal lattice vectors
4.855040000 0.000000000 0.000000000 0.205971526 0.005401468 0.000000000
-0.633700610 24.164592240 0.000000000 0.000000000 0.041382863 0.000000000
0.000000000 0.000000000 25.220428260 0.000000000 0.000000000 0.039650397
length of vectors
4.855040000 24.172900004 25.220428260 0.206042339 0.041382863 0.039650397
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.06865718 0.00180049 0.00000000 0.667
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.333
0.33333333 0.00000000 0.00000000 0.667
position of ions in fractional coordinates (direct lattice)
0.24242424 0.96969697 0.34048011
0.24242424 0.96969697 0.65951989
0.24242424 0.96969697 0.50000000
0.19696970 0.78787879 0.34048011
0.19696970 0.78787879 0.65951989
0.21212121 0.84848485 0.73927984
0.21212121 0.84848485 0.26072016
0.19696970 0.78787879 0.50000000
0.21212121 0.84848485 0.57975995
0.21212121 0.84848485 0.42024005
0.46969697 0.87878788 0.34048011
0.46969697 0.87878788 0.65951989
0.48484848 0.93939394 0.73927984
0.48484848 0.93939394 0.26072016
0.46969697 0.87878788 0.50000000
0.48484848 0.93939394 0.57975995
0.48484848 0.93939394 0.42024005
0.74242424 0.96969697 0.34048011
0.74242424 0.96969697 0.65951989
0.74242424 0.96969697 0.50000000
0.15151515 0.60606061 0.34048011
0.15151515 0.60606061 0.65951989
0.16666667 0.66666667 0.73927984
0.16666667 0.66666667 0.26072016
0.15151515 0.60606061 0.50000000
0.16666667 0.66666667 0.57975995
0.16666667 0.66666667 0.42024005
0.42424242 0.69696970 0.34048011
0.42424242 0.69696970 0.65951989
0.43939394 0.75757576 0.73927984
0.43939394 0.75757576 0.26072016
0.42424242 0.69696970 0.50000000
0.43939394 0.75757576 0.57975995
0.43939394 0.75757576 0.42024005
0.69696970 0.78787879 0.34048011
0.69696970 0.78787879 0.65951989
0.71212121 0.84848485 0.73927984
0.71212121 0.84848485 0.26072016
0.69696970 0.78787879 0.50000000
0.71212121 0.84848485 0.57975995
0.71212121 0.84848485 0.42024005
0.96969697 0.87878788 0.34048011
0.96969697 0.87878788 0.65951989
0.98484848 0.93939394 0.73927984
0.98484848 0.93939394 0.26072016
0.96969697 0.87878788 0.50000000
0.98484848 0.93939394 0.57975995
0.98484848 0.93939394 0.42024005
0.10606061 0.42424242 0.34048011
0.10606061 0.42424242 0.65951989
0.12121212 0.48484848 0.73927984
0.12121212 0.48484848 0.26072016
0.10606061 0.42424242 0.50000000
0.12121212 0.48484848 0.57975995
0.12121212 0.48484848 0.42024005
0.37878788 0.51515152 0.34048011
0.37878788 0.51515152 0.65951989
0.39393939 0.57575758 0.73927984
0.39393939 0.57575758 0.26072016
0.37878788 0.51515152 0.50000000
0.39393939 0.57575758 0.57975995
0.39393939 0.57575758 0.42024005
0.65151515 0.60606061 0.34048011
0.65151515 0.60606061 0.65951989
0.66666667 0.66666667 0.73927984
0.66666667 0.66666667 0.26072016
0.65151515 0.60606061 0.50000000
0.66666667 0.66666667 0.57975995
0.66666667 0.66666667 0.42024005
0.92424242 0.69696970 0.34048011
0.92424242 0.69696970 0.65951989
0.93939394 0.75757576 0.73927984
0.93939394 0.75757576 0.26072016
0.92424242 0.69696970 0.50000000
0.93939394 0.75757576 0.57975995
0.93939394 0.75757576 0.42024005
0.06060606 0.24242424 0.34048011
0.06060606 0.24242424 0.65951989
0.07575758 0.30303030 0.73927984
0.07575758 0.30303030 0.26072016
0.06060606 0.24242424 0.50000000
0.07575758 0.30303030 0.57975995
0.07575758 0.30303030 0.42024005
0.33333333 0.33333333 0.34048011
0.33333333 0.33333333 0.65951989
0.34848485 0.39393939 0.73927984
0.34848485 0.39393939 0.26072016
0.33333333 0.33333333 0.50000000
0.34848485 0.39393939 0.57975995
0.34848485 0.39393939 0.42024005
0.60606061 0.42424242 0.34048011
0.60606061 0.42424242 0.65951989
0.62121212 0.48484848 0.73927984
0.62121212 0.48484848 0.26072016
0.60606061 0.42424242 0.50000000
0.62121212 0.48484848 0.57975995
0.62121212 0.48484848 0.42024005
0.87878788 0.51515152 0.34048011
0.87878788 0.51515152 0.65951989
0.89393939 0.57575758 0.73927984
0.89393939 0.57575758 0.26072016
0.87878788 0.51515152 0.50000000
0.89393939 0.57575758 0.57975995
0.89393939 0.57575758 0.42024005
0.01515152 0.06060606 0.34048011
0.01515152 0.06060606 0.65951989
0.03030303 0.12121212 0.73927984
0.03030303 0.12121212 0.26072016
0.01515152 0.06060606 0.50000000
0.03030303 0.12121212 0.57975995
0.03030303 0.12121212 0.42024005
0.28787879 0.15151515 0.34048011
0.28787879 0.15151515 0.65951989
0.30303030 0.21212121 0.73927984
0.30303030 0.21212121 0.26072016
0.28787879 0.15151515 0.50000000
0.30303030 0.21212121 0.57975995
0.30303030 0.21212121 0.42024005
0.56060606 0.24242424 0.34048011
0.56060606 0.24242424 0.65951989
0.57575758 0.30303030 0.73927984
0.57575758 0.30303030 0.26072016
0.56060606 0.24242424 0.50000000
0.57575758 0.30303030 0.57975995
0.57575758 0.30303030 0.42024005
0.83333333 0.33333333 0.34048011
0.83333333 0.33333333 0.65951989
0.84848485 0.39393939 0.73927984
0.84848485 0.39393939 0.26072016
0.83333333 0.33333333 0.50000000
0.84848485 0.39393939 0.57975995
0.84848485 0.39393939 0.42024005
0.25757576 0.03030303 0.73927984
0.25757576 0.03030303 0.26072016
0.25757576 0.03030303 0.57975995
0.25757576 0.03030303 0.42024005
0.51515152 0.06060606 0.34048011
0.51515152 0.06060606 0.65951989
0.53030303 0.12121212 0.73927984
0.53030303 0.12121212 0.26072016
0.51515152 0.06060606 0.50000000
0.53030303 0.12121212 0.57975995
0.53030303 0.12121212 0.42024005
0.78787879 0.15151515 0.34048011
0.78787879 0.15151515 0.65951989
0.80303030 0.21212121 0.73927984
0.80303030 0.21212121 0.26072016
0.78787879 0.15151515 0.50000000
0.80303030 0.21212121 0.57975995
0.80303030 0.21212121 0.42024005
0.75757576 0.03030303 0.73927984
0.75757576 0.03030303 0.26072016
0.75757576 0.03030303 0.57975995
0.75757576 0.03030303 0.42024005
0.65332860 0.11555713 0.87120758
0.84667140 0.05110953 0.12879242
0.80665720 0.16666667 0.12879242
0.34667140 0.11555713 0.12879242
0.15332860 0.05110953 0.87120758
0.34667140 0.10666509 0.95706919
0.80665720 0.05555556 0.95706919
0.34667140 0.00444602 0.95706919
0.15332860 0.06000158 0.04293081
0.69334280 0.11111111 0.04293081
0.15332860 0.16222064 0.04293081
0.15332860 0.28222380 0.87120758
0.34667140 0.21777620 0.12879242
0.30665720 0.33333333 0.12879242
0.84667140 0.28222380 0.12879242
0.19334280 0.16666667 0.87120758
0.65332860 0.21777620 0.87120758
0.84667140 0.27333175 0.95706919
0.30665720 0.22222222 0.95706919
0.84667140 0.17111269 0.95706919
0.65332860 0.22666825 0.04293081
0.19334280 0.27777778 0.04293081
0.65332860 0.32888731 0.04293081
0.65332860 0.44889047 0.87120758
0.84667140 0.38444287 0.12879242
0.80665720 0.50000000 0.12879242
0.34667140 0.44889047 0.12879242
0.69334280 0.33333333 0.87120758
0.15332860 0.38444287 0.87120758
0.34667140 0.43999842 0.95706919
0.80665720 0.38888889 0.95706919
0.34667140 0.33777936 0.95706919
0.15332860 0.39333491 0.04293081
0.69334280 0.44444444 0.04293081
0.15332860 0.49555398 0.04293081
0.15332860 0.61555713 0.87120758
0.34667140 0.55110953 0.12879242
0.30665720 0.66666667 0.12879242
0.84667140 0.61555713 0.12879242
0.19334280 0.50000000 0.87120758
0.65332860 0.55110953 0.87120758
0.84667140 0.60666509 0.95706919
0.30665720 0.55555556 0.95706919
0.84667140 0.50444602 0.95706919
0.65332860 0.56000158 0.04293081
0.19334280 0.61111111 0.04293081
0.65332860 0.66222064 0.04293081
0.65332860 0.78222380 0.87120758
0.84667140 0.71777620 0.12879242
0.80665720 0.83333333 0.12879242
0.34667140 0.78222380 0.12879242
0.69334280 0.66666667 0.87120758
0.15332860 0.71777620 0.87120758
0.34667140 0.77333175 0.95706919
0.80665720 0.72222222 0.95706919
0.34667140 0.67111269 0.95706919
0.15332860 0.72666825 0.04293081
0.69334280 0.77777778 0.04293081
0.15332860 0.82888731 0.04293081
0.15332860 0.94889047 0.87120758
0.34667140 0.88444287 0.12879242
0.30665720 0.00000000 0.12879242
0.84667140 0.94889047 0.12879242
0.19334280 0.83333333 0.87120758
0.65332860 0.88444287 0.87120758
0.84667140 0.93999842 0.95706919
0.30665720 0.88888889 0.95706919
0.84667140 0.83777936 0.95706919
0.65332860 0.89333491 0.04293081
0.19334280 0.94444444 0.04293081
0.65332860 0.99555398 0.04293081
0.69334280 0.00000000 0.87120758
0.50000000 0.05555556 0.90444225
0.00000000 0.11111111 0.09555775
0.50000000 0.05555556 0.00969614
0.00000000 0.11111111 0.99030386
0.50000000 0.05555556 0.16202709
0.00000000 0.11111111 0.83797291
0.50000000 0.16666667 0.07616547
0.50000000 0.16666667 0.92383453
0.50000000 0.16666667 0.18141937
0.50000000 0.16666667 0.81858063
0.00000000 0.22222222 0.90444225
0.50000000 0.27777778 0.09555775
0.00000000 0.22222222 0.00969614
0.50000000 0.27777778 0.99030386
0.00000000 0.22222222 0.16202709
0.50000000 0.27777778 0.83797291
0.00000000 0.33333333 0.07616547
0.00000000 0.33333333 0.92383453
0.00000000 0.33333333 0.18141937
0.00000000 0.33333333 0.81858063
0.50000000 0.38888889 0.90444225
0.00000000 0.44444444 0.09555775
0.50000000 0.38888889 0.00969614
0.00000000 0.44444444 0.99030386
0.50000000 0.38888889 0.16202709
0.00000000 0.44444444 0.83797291
0.50000000 0.50000000 0.07616547
0.50000000 0.50000000 0.92383453
0.50000000 0.50000000 0.18141937
0.50000000 0.50000000 0.81858063
0.00000000 0.55555556 0.90444225
0.50000000 0.61111111 0.09555775
0.00000000 0.55555556 0.00969614
0.50000000 0.61111111 0.99030386
0.00000000 0.55555556 0.16202709
0.50000000 0.61111111 0.83797291
0.00000000 0.66666667 0.07616547
0.00000000 0.66666667 0.92383453
0.00000000 0.66666667 0.18141937
0.00000000 0.66666667 0.81858063
0.50000000 0.72222222 0.90444225
0.00000000 0.77777778 0.09555775
0.50000000 0.72222222 0.00969614
0.00000000 0.77777778 0.99030386
0.50000000 0.72222222 0.16202709
0.00000000 0.77777778 0.83797291
0.50000000 0.83333333 0.07616547
0.50000000 0.83333333 0.92383453
0.50000000 0.83333333 0.18141937
0.50000000 0.83333333 0.81858063
0.00000000 0.88888889 0.90444225
0.50000000 0.94444444 0.09555775
0.00000000 0.88888889 0.00969614
0.50000000 0.94444444 0.99030386
0.00000000 0.88888889 0.16202709
0.50000000 0.94444444 0.83797291
0.00000000 0.00000000 0.07616547
0.00000000 0.00000000 0.92383453
0.00000000 0.00000000 0.18141937
0.00000000 0.00000000 0.81858063
position of ions in cartesian coordinates (Angst):
0.56248182 23.43233188 8.58705419
0.56248182 23.43233188 16.63337407
0.56248182 23.43233188 12.61021413
0.45701650 19.03876969 8.58705419
0.45701650 19.03876969 16.63337407
0.49217159 20.50329042 18.64495417
0.49217159 20.50329042 6.57547409
0.45701650 19.03876969 12.61021413
0.49217159 20.50329042 14.62179423
0.49217159 20.50329042 10.59863403
1.72350916 21.23555079 8.58705419
1.72350916 21.23555079 16.63337407
1.75866425 22.70007151 18.64495417
1.75866425 22.70007151 6.57547409
1.72350916 21.23555079 12.61021413
1.75866425 22.70007151 14.62179423
1.75866425 22.70007151 10.59863403
2.99000182 23.43233188 8.58705419
2.99000182 23.43233188 16.63337407
2.99000182 23.43233188 12.61021413
0.35155114 14.64520751 8.58705419
0.35155114 14.64520751 16.63337407
0.38670627 16.10972824 18.64495417
0.38670627 16.10972824 6.57547409
0.35155114 14.64520751 12.61021413
0.38670627 16.10972824 14.62179423
0.38670627 16.10972824 10.59863403
1.61804379 16.84198860 8.58705419
1.61804379 16.84198860 16.63337407
1.65319893 18.30650933 18.64495417
1.65319893 18.30650933 6.57547409
1.61804379 16.84198860 12.61021413
1.65319893 18.30650933 14.62179423
1.65319893 18.30650933 10.59863403
2.88453650 19.03876969 8.58705419
2.88453650 19.03876969 16.63337407
2.91969159 20.50329042 18.64495417
2.91969159 20.50329042 6.57547409
2.88453650 19.03876969 12.61021413
2.91969159 20.50329042 14.62179423
2.91969159 20.50329042 10.59863403
4.15102916 21.23555079 8.58705419
4.15102916 21.23555079 16.63337407
4.18618425 22.70007151 18.64495417
4.18618425 22.70007151 6.57547409
4.15102916 21.23555079 12.61021413
4.18618425 22.70007151 14.62179423
4.18618425 22.70007151 10.59863403
0.24608582 10.25164509 8.58705419
0.24608582 10.25164509 16.63337407
0.28124091 11.71616582 18.64495417
0.28124091 11.71616582 6.57547409
0.24608582 10.25164509 12.61021413
0.28124091 11.71616582 14.62179423
0.28124091 11.71616582 10.59863403
1.51257848 12.44842642 8.58705419
1.51257848 12.44842642 16.63337407
1.54773357 13.91294715 18.64495417
1.54773357 13.91294715 6.57547409
1.51257848 12.44842642 12.61021413
1.54773357 13.91294715 14.62179423
1.54773357 13.91294715 10.59863403
2.77907114 14.64520751 8.58705419
2.77907114 14.64520751 16.63337407
2.81422627 16.10972824 18.64495417
2.81422627 16.10972824 6.57547409
2.77907114 14.64520751 12.61021413
2.81422627 16.10972824 14.62179423
2.81422627 16.10972824 10.59863403
4.04556379 16.84198860 8.58705419
4.04556379 16.84198860 16.63337407
4.08071893 18.30650933 18.64495417
4.08071893 18.30650933 6.57547409
4.04556379 16.84198860 12.61021413
4.08071893 18.30650933 14.62179423
4.08071893 18.30650933 10.59863403
0.14062046 5.85808291 8.58705419
0.14062046 5.85808291 16.63337407
0.17577560 7.32260364 18.64495417
0.17577560 7.32260364 6.57547409
0.14062046 5.85808291 12.61021413
0.17577560 7.32260364 14.62179423
0.17577560 7.32260364 10.59863403
1.40711312 8.05486400 8.58705419
1.40711312 8.05486400 16.63337407
1.44226825 9.51938473 18.64495417
1.44226825 9.51938473 6.57547409
1.40711312 8.05486400 12.61021413
1.44226825 9.51938473 14.62179423
1.44226825 9.51938473 10.59863403
2.67360582 10.25164509 8.58705419
2.67360582 10.25164509 16.63337407
2.70876091 11.71616582 18.64495417
2.70876091 11.71616582 6.57547409
2.67360582 10.25164509 12.61021413
2.70876091 11.71616582 14.62179423
2.70876091 11.71616582 10.59863403
3.94009848 12.44842642 8.58705419
3.94009848 12.44842642 16.63337407
3.97525357 13.91294715 18.64495417
3.97525357 13.91294715 6.57547409
3.94009848 12.44842642 12.61021413
3.97525357 13.91294715 14.62179423
3.97525357 13.91294715 10.59863403
0.03515514 1.46452073 8.58705419
0.03515514 1.46452073 16.63337407
0.07031023 2.92904145 18.64495417
0.07031023 2.92904145 6.57547409
0.03515514 1.46452073 12.61021413
0.07031023 2.92904145 14.62179423
0.07031023 2.92904145 10.59863403
1.30164780 3.66130182 8.58705419
1.30164780 3.66130182 16.63337407
1.33680289 5.12582255 18.64495417
1.33680289 5.12582255 6.57547409
1.30164780 3.66130182 12.61021413
1.33680289 5.12582255 14.62179423
1.33680289 5.12582255 10.59863403
2.56814046 5.85808291 8.58705419
2.56814046 5.85808291 16.63337407
2.60329560 7.32260364 18.64495417
2.60329560 7.32260364 6.57547409
2.56814046 5.85808291 12.61021413
2.60329560 7.32260364 14.62179423
2.60329560 7.32260364 10.59863403
3.83463312 8.05486400 8.58705419
3.83463312 8.05486400 16.63337407
3.86978825 9.51938473 18.64495417
3.86978825 9.51938473 6.57547409
3.83463312 8.05486400 12.61021413
3.86978825 9.51938473 14.62179423
3.86978825 9.51938473 10.59863403
1.23133757 0.73226036 18.64495417
1.23133757 0.73226036 6.57547409
1.23133757 0.73226036 14.62179423
1.23133757 0.73226036 10.59863403
2.46267514 1.46452073 8.58705419
2.46267514 1.46452073 16.63337407
2.49783023 2.92904145 18.64495417
2.49783023 2.92904145 6.57547409
2.46267514 1.46452073 12.61021413
2.49783023 2.92904145 14.62179423
2.49783023 2.92904145 10.59863403
3.72916780 3.66130182 8.58705419
3.72916780 3.66130182 16.63337407
3.76432289 5.12582255 18.64495417
3.76432289 5.12582255 6.57547409
3.72916780 3.66130182 12.61021413
3.76432289 5.12582255 14.62179423
3.76432289 5.12582255 10.59863403
3.65885757 0.73226036 18.64495417
3.65885757 0.73226036 6.57547409
3.65885757 0.73226036 14.62179423
3.65885757 0.73226036 10.59863403
3.09870786 2.79239093 21.97222827
4.07823537 1.23504095 3.24819999
3.81073620 4.02743212 3.24819999
1.60987489 2.79239093 3.24819999
0.71202835 1.23504095 21.97222827
1.61550978 2.57751841 24.13769485
3.88114738 1.34247745 24.13769485
1.68028607 0.10743626 24.13769485
0.70639345 1.44991371 1.08273341
3.29579585 2.68495467 1.08273341
0.64161717 3.91999562 1.08273341
0.56557109 6.81982305 21.97222827
1.54509860 5.26247307 3.24819999
1.27759944 8.05486400 3.24819999
3.93177812 6.81982305 3.24819999
0.83307026 4.02743212 21.97222827
3.03393158 5.26247307 21.97222827
3.93741302 6.60495028 24.13769485
1.34801062 5.36990933 24.13769485
4.00218930 4.13486838 24.13769485
3.02829668 5.47734584 1.08273341
0.76265908 6.71238679 1.08273341
2.96352040 7.94742774 1.08273341
2.88747432 10.84725517 21.97222827
3.86700183 9.28990519 3.24819999
3.59950267 12.08229612 3.24819999
1.39864135 10.84725517 3.24819999
3.15497349 8.05486400 21.97222827
0.50079480 9.28990519 21.97222827
1.40427625 10.63238241 24.13769485
3.66991385 9.39734145 24.13769485
1.46905253 8.16230050 24.13769485
0.49515991 9.50477771 1.08273341
3.08456231 10.73981867 1.08273341
0.43038363 11.97485986 1.08273341
0.35433756 14.87468705 21.97222827
1.33386507 13.31733707 3.24819999
1.06636590 16.10972824 3.24819999
3.72054459 14.87468705 3.24819999
0.62183672 12.08229612 21.97222827
2.82269804 13.31733707 21.97222827
3.72617948 14.65981453 24.13769485
1.13677708 13.42477357 24.13769485
3.79095576 12.18973238 24.13769485
2.81706314 13.53220983 1.08273341
0.55142554 14.76725079 1.08273341
2.75228686 16.00229174 1.08273341
2.67624079 18.90211917 21.97222827
3.65576830 17.34476919 3.24819999
3.38826913 20.13716012 3.24819999
1.18740781 18.90211917 3.24819999
2.94373995 16.10972824 21.97222827
0.28956127 17.34476919 21.97222827
1.19304271 18.68724640 24.13769485
3.45868031 17.45220545 24.13769485
1.25781899 16.21716450 24.13769485
0.28392637 17.55964196 1.08273341
2.87332877 18.79468291 1.08273341
0.21915009 20.02972386 1.08273341
0.14310402 22.92955129 21.97222827
1.12263153 21.37220131 3.24819999
1.48883297 0.00000000 3.24819999
3.50931104 22.92955129 3.24819999
0.41060319 20.13716012 21.97222827
2.61146450 21.37220131 21.97222827
3.51494594 22.71467853 24.13769485
0.92554354 21.47963757 24.13769485
3.57972222 20.24459662 24.13769485
2.60582961 21.58707383 1.08273341
0.34019201 22.82211479 1.08273341
2.54105332 24.05715598 1.08273341
3.36620703 0.00000000 21.97222827
2.39231441 1.34247745 22.81042088
-0.07041118 2.68495467 2.41000738
2.39231441 1.34247745 0.24454080
-0.07041118 2.68495467 24.97588746
2.39231441 1.34247745 4.08639260
-0.07041118 2.68495467 21.13403566
2.32190323 4.02743212 1.92092577
2.32190323 4.02743212 23.29950249
2.32190323 4.02743212 4.57547421
2.32190323 4.02743212 20.64495405
-0.14082236 5.36990933 22.81042088
2.25149205 6.71238679 2.41000738
-0.14082236 5.36990933 0.24454080
2.25149205 6.71238679 24.97588746
-0.14082236 5.36990933 4.08639260
2.25149205 6.71238679 21.13403566
-0.21123353 8.05486400 1.92092577
-0.21123353 8.05486400 23.29950249
-0.21123353 8.05486400 4.57547421
-0.21123353 8.05486400 20.64495405
2.18108087 9.39734145 22.81042088
-0.28164471 10.73981867 2.41000738
2.18108087 9.39734145 0.24454080
-0.28164471 10.73981867 24.97588746
2.18108087 9.39734145 4.08639260
-0.28164471 10.73981867 21.13403566
2.11066969 12.08229612 1.92092577
2.11066969 12.08229612 23.29950249
2.11066969 12.08229612 4.57547421
2.11066969 12.08229612 20.64495405
-0.35205590 13.42477357 22.81042088
2.04025852 14.76725079 2.41000738
-0.35205590 13.42477357 0.24454080
2.04025852 14.76725079 24.97588746
-0.35205590 13.42477357 4.08639260
2.04025852 14.76725079 21.13403566
-0.42246708 16.10972824 1.92092577
-0.42246708 16.10972824 23.29950249
-0.42246708 16.10972824 4.57547421
-0.42246708 16.10972824 20.64495405
1.96984734 17.45220545 22.81042088
-0.49287825 18.79468291 2.41000738
1.96984734 17.45220545 0.24454080
-0.49287825 18.79468291 24.97588746
1.96984734 17.45220545 4.08639260
-0.49287825 18.79468291 21.13403566
1.89943616 20.13716012 1.92092577
1.89943616 20.13716012 23.29950249
1.89943616 20.13716012 4.57547421
1.89943616 20.13716012 20.64495405
-0.56328943 21.47963757 22.81042088
1.82902498 22.82211479 2.41000738
-0.56328943 21.47963757 0.24454080
1.82902498 22.82211479 24.97588746
-0.56328943 21.47963757 4.08639260
1.82902498 22.82211479 21.13403566
0.00000000 0.00000000 1.92092577
0.00000000 0.00000000 23.29950249
0.00000000 0.00000000 4.57547421
0.00000000 0.00000000 20.64495405
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 53637
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 53829
maximum and minimum number of plane-waves per node : 53829 53637
maximum number of plane-waves: 53829
maximum index in each direction:
IXMAX= 7 IYMAX= 39 IZMAX= 41
IXMIN= -8 IYMIN= -39 IZMIN= -41
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 32 to avoid them
WARNING: aliasing errors must be expected set NGY to 160 to avoid them
WARNING: aliasing errors must be expected set NGZ to 168 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 721731. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 46476. kBytes
fftplans : 25986. kBytes
grid : 61286. kBytes
one-center: 4447. kBytes
wavefun : 553536. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 79 NGZ = 83
(NGX = 48 NGY =240 NGZ =252)
gives a total of 98355 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1998.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1320
Maximum index for augmentation-charges 1203 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.123
Maximum number of real-space cells 7x 2x 2
Maximum number of reciprocal cells 1x 4x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.1968113E+05 (-0.6978009E+05)
number of electron 1998.0000000 magnetization
augmentation part 1998.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -123387.91142898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.13957735
PAW double counting = 139959.30882619 -146338.15444399
entropy T*S EENTRO = 0.03258004
eigenvalues EBANDS = 32784.75221043
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19681.13351870 eV
energy without entropy = 19681.10093866 energy(sigma->0) = 19681.12265868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.1718479E+05 (-0.1639439E+05)
number of electron 1998.0000000 magnetization
augmentation part 1998.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -123387.91142898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.13957735
PAW double counting = 139959.30882619 -146338.15444399
entropy T*S EENTRO = 0.06465286
eigenvalues EBANDS = 15599.93441073
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2496.34779183 eV
energy without entropy = 2496.28313897 energy(sigma->0) = 2496.32624087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.3826047E+04 (-0.3118900E+04)
number of electron 1998.0000000 magnetization
augmentation part 1998.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -123387.91142898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.13957735
PAW double counting = 139959.30882619 -146338.15444399
entropy T*S EENTRO = -0.18520411
eigenvalues EBANDS = 11774.13765277
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1329.69882310 eV
energy without entropy = -1329.51361899 energy(sigma->0) = -1329.63708840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) :-0.8886971E+03 (-0.8573291E+03)
number of electron 1998.0000000 magnetization
augmentation part 1998.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -123387.91142898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.13957735
PAW double counting = 139959.30882619 -146338.15444399
entropy T*S EENTRO = -0.15200022
eigenvalues EBANDS = 10885.40736514
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2218.39590684 eV
energy without entropy = -2218.24390662 energy(sigma->0) = -2218.34524010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 7128
total energy-change (2. order) :-0.5176701E+02 (-0.5131988E+02)
number of electron 1997.9999201 magnetization
augmentation part 748.3074987 magnetization
Broyden mixing:
rms(total) = 0.14189E+02 rms(broyden)= 0.14188E+02
rms(prec ) = 0.14868E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -123387.91142898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3055.13957735
PAW double counting = 139959.30882619 -146338.15444399
entropy T*S EENTRO = -0.14081547
eigenvalues EBANDS = 10833.62916604
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2270.16292119 eV
energy without entropy = -2270.02210572 energy(sigma->0) = -2270.11598270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.4386859E+03 (-0.2564927E+03)
number of electron 1998.0000182 magnetization
augmentation part 916.3709667 magnetization
Broyden mixing:
rms(total) = 0.28533E+02 rms(broyden)= 0.28531E+02
rms(prec ) = 0.40960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120347.56271311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.10403010
PAW double counting = 158489.42039896 -163936.78941753
entropy T*S EENTRO = -0.08468146
eigenvalues EBANDS = 6504.09740189
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2708.84878350 eV
energy without entropy = -2708.76410204 energy(sigma->0) = -2708.82055635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6264
total energy-change (2. order) :-0.9165936E+02 (-0.7772286E+02)
number of electron 1997.9999331 magnetization
augmentation part 838.0249142 magnetization
Broyden mixing:
rms(total) = 0.24708E+02 rms(broyden)= 0.24707E+02
rms(prec ) = 0.35752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2855
0.4793 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122600.49685680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2984.63873413
PAW double counting = 161846.00379782 -167507.45071672
entropy T*S EENTRO = 0.10491650
eigenvalues EBANDS = 8868.72578648
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2800.50814091 eV
energy without entropy = -2800.61305742 energy(sigma->0) = -2800.54311308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 8088
total energy-change (2. order) :-0.4096325E+03 (-0.1193200E+03)
number of electron 1997.9999704 magnetization
augmentation part 840.9319737 magnetization
Broyden mixing:
rms(total) = 0.32980E+02 rms(broyden)= 0.32979E+02
rms(prec ) = 0.45096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2579
0.5890 0.0982 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122426.70273434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2996.52082722
PAW double counting = 167417.33314962 -173321.28907635
entropy T*S EENTRO = 0.00165155
eigenvalues EBANDS = 8516.02934764
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3210.14063701 eV
energy without entropy = -3210.14228856 energy(sigma->0) = -3210.14118752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 7800
total energy-change (2. order) : 0.1436104E+03 (-0.1519685E+03)
number of electron 1997.9999508 magnetization
augmentation part 857.5163980 magnetization
Broyden mixing:
rms(total) = 0.30496E+02 rms(broyden)= 0.30496E+02
rms(prec ) = 0.47781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2195
0.6181 0.1008 0.0796 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122306.84401253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3003.06325629
PAW double counting = 170939.88215232 -176981.36144963
entropy T*S EENTRO = -0.02547316
eigenvalues EBANDS = 8670.78909130
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3066.53023775 eV
energy without entropy = -3066.50476459 energy(sigma->0) = -3066.52174669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) : 0.8417606E+03 (-0.6258886E+02)
number of electron 1997.9999559 magnetization
augmentation part 846.7549785 magnetization
Broyden mixing:
rms(total) = 0.20440E+02 rms(broyden)= 0.20439E+02
rms(prec ) = 0.30159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2152
0.6437 0.1504 0.1504 0.0887 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122501.02536445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3007.16382302
PAW double counting = 172902.66370746 -179018.48291269
entropy T*S EENTRO = -0.05921103
eigenvalues EBANDS = 9777.00413906
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2224.76962097 eV
energy without entropy = -2224.71040995 energy(sigma->0) = -2224.74988396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.2317782E+03 (-0.7444756E+02)
number of electron 1997.9999883 magnetization
augmentation part 833.9575383 magnetization
Broyden mixing:
rms(total) = 0.23273E+02 rms(broyden)= 0.23272E+02
rms(prec ) = 0.40571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2132
0.6738 0.2158 0.2158 0.0852 0.0482 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122556.81528162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3009.74072779
PAW double counting = 174248.70340869 -180403.35313037
entropy T*S EENTRO = -0.01323181
eigenvalues EBANDS = 9637.22348672
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2456.54782295 eV
energy without entropy = -2456.53459114 energy(sigma->0) = -2456.54341234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 7992
total energy-change (2. order) : 0.1004784E+03 (-0.7977867E+02)
number of electron 1997.9999448 magnetization
augmentation part 828.7130077 magnetization
Broyden mixing:
rms(total) = 0.21419E+02 rms(broyden)= 0.21418E+02
rms(prec ) = 0.30014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2337
0.8090 0.3875 0.1900 0.0854 0.0854 0.0394 0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122627.03993318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3012.49922126
PAW double counting = 176078.30582963 -182276.40112981
entropy T*S EENTRO = -0.02648802
eigenvalues EBANDS = 9848.62689261
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2356.06940986 eV
energy without entropy = -2356.04292183 energy(sigma->0) = -2356.06058051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 7816
total energy-change (2. order) :-0.4069827E+02 (-0.6985944E+02)
number of electron 1997.9999355 magnetization
augmentation part 837.3212480 magnetization
Broyden mixing:
rms(total) = 0.23331E+02 rms(broyden)= 0.23329E+02
rms(prec ) = 0.29918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.9738 0.4767 0.1704 0.1096 0.0805 0.0805 0.0391 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122617.18452374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.18113573
PAW double counting = 180098.64720595 -186379.14797077
entropy T*S EENTRO = -0.04943810
eigenvalues EBANDS = 9875.81971289
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.76768039 eV
energy without entropy = -2396.71824229 energy(sigma->0) = -2396.75120103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.1441710E+03 (-0.4036223E+02)
number of electron 1998.0000997 magnetization
augmentation part 838.4895406 magnetization
Broyden mixing:
rms(total) = 0.20497E+02 rms(broyden)= 0.20496E+02
rms(prec ) = 0.31292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2357
1.0254 0.4948 0.1415 0.1415 0.0961 0.0961 0.0411 0.0411 0.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122587.19074160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.92632047
PAW double counting = 183447.95128779 -189792.07472797
entropy T*S EENTRO = 0.06617906
eigenvalues EBANDS = 10049.75879123
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2252.59669336 eV
energy without entropy = -2252.66287242 energy(sigma->0) = -2252.61875305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) : 0.8233399E+02 (-0.2219812E+02)
number of electron 1997.9993073 magnetization
augmentation part 834.2537019 magnetization
Broyden mixing:
rms(total) = 0.17436E+02 rms(broyden)= 0.17435E+02
rms(prec ) = 0.27328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2319
1.0817 0.4995 0.1834 0.1834 0.0999 0.0999 0.0557 0.0405 0.0405 0.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122550.69808238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3022.11232527
PAW double counting = 184430.56834947 -190791.38788929
entropy T*S EENTRO = 0.02109660
eigenvalues EBANDS = 10111.15529684
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2170.26270584 eV
energy without entropy = -2170.28380244 energy(sigma->0) = -2170.26973804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 7568
total energy-change (2. order) : 0.5423608E+02 (-0.1741310E+02)
number of electron 1998.0010413 magnetization
augmentation part 835.0584198 magnetization
Broyden mixing:
rms(total) = 0.16081E+02 rms(broyden)= 0.16080E+02
rms(prec ) = 0.21451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2392
1.1917 0.5092 0.2451 0.2451 0.1002 0.1002 0.0693 0.0617 0.0399 0.0399
0.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122493.37016321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3023.18272929
PAW double counting = 185514.13136533 -191888.90242965
entropy T*S EENTRO = -0.08522214
eigenvalues EBANDS = 10121.05089701
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2116.02662572 eV
energy without entropy = -2115.94140358 energy(sigma->0) = -2115.99821834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) : 0.1960925E+02 (-0.1331480E+02)
number of electron 1997.9991754 magnetization
augmentation part 834.6313702 magnetization
Broyden mixing:
rms(total) = 0.14553E+02 rms(broyden)= 0.14552E+02
rms(prec ) = 0.19197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2402
1.2430 0.4345 0.4345 0.2366 0.1154 0.0893 0.0893 0.0794 0.0499 0.0404
0.0404 0.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122459.03568290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.42647247
PAW double counting = 187223.58973444 -193614.10241799
entropy T*S EENTRO = -0.02879139
eigenvalues EBANDS = 10120.76711491
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2096.41737280 eV
energy without entropy = -2096.38858142 energy(sigma->0) = -2096.40777568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7392
total energy-change (2. order) : 0.6018887E+02 (-0.9241973E+01)
number of electron 1998.0024853 magnetization
augmentation part 832.7281834 magnetization
Broyden mixing:
rms(total) = 0.11625E+02 rms(broyden)= 0.11624E+02
rms(prec ) = 0.15214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
1.2427 0.4692 0.4692 0.2084 0.1404 0.0986 0.0986 0.0719 0.0719 0.0414
0.0414 0.0425 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122448.41784144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3025.23273721
PAW double counting = 188382.30682016 -194782.04445944
entropy T*S EENTRO = -0.08714933
eigenvalues EBANDS = 10178.81519373
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2036.22850146 eV
energy without entropy = -2036.14135212 energy(sigma->0) = -2036.19945168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) : 0.3134469E+02 (-0.4983118E+01)
number of electron 1998.0004829 magnetization
augmentation part 830.5809058 magnetization
Broyden mixing:
rms(total) = 0.91392E+01 rms(broyden)= 0.91383E+01
rms(prec ) = 0.12476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
1.2179 0.4987 0.4987 0.1853 0.1853 0.1078 0.1078 0.0745 0.0745 0.0494
0.0494 0.0405 0.0405 0.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122480.07817041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3025.11059715
PAW double counting = 188701.03583492 -195101.81556328
entropy T*S EENTRO = -0.07298734
eigenvalues EBANDS = 10242.97028446
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.88380686 eV
energy without entropy = -2004.81081952 energy(sigma->0) = -2004.85947774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) : 0.6956610E+01 (-0.2690357E+01)
number of electron 1998.0002784 magnetization
augmentation part 829.1918267 magnetization
Broyden mixing:
rms(total) = 0.83521E+01 rms(broyden)= 0.83515E+01
rms(prec ) = 0.11785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
1.1804 0.5386 0.5386 0.2115 0.2115 0.1142 0.1142 0.0769 0.0769 0.0644
0.0499 0.0405 0.0405 0.0291 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122509.46353808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.55283471
PAW double counting = 188720.52019700 -195118.00620684
entropy T*S EENTRO = -0.06422112
eigenvalues EBANDS = 10276.56754001
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1997.92719665 eV
energy without entropy = -1997.86297554 energy(sigma->0) = -1997.90578962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 7064
total energy-change (2. order) : 0.1193507E+02 (-0.1683126E+01)
number of electron 1997.9996060 magnetization
augmentation part 827.6974868 magnetization
Broyden mixing:
rms(total) = 0.64232E+01 rms(broyden)= 0.64225E+01
rms(prec ) = 0.86692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2235
1.1330 0.6134 0.6134 0.2465 0.2465 0.1190 0.1190 0.0853 0.0853 0.0641
0.0641 0.0432 0.0411 0.0411 0.0291 0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122534.37328013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3023.69238221
PAW double counting = 188613.02354067 -195004.41273115
entropy T*S EENTRO = -0.11101286
eigenvalues EBANDS = 10308.22277941
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1985.99212419 eV
energy without entropy = -1985.88111133 energy(sigma->0) = -1985.95511990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 6760
total energy-change (2. order) : 0.8543709E+01 (-0.1212340E+01)
number of electron 1997.9999121 magnetization
augmentation part 827.3947699 magnetization
Broyden mixing:
rms(total) = 0.46432E+01 rms(broyden)= 0.46426E+01
rms(prec ) = 0.58149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2231
1.1229 0.6683 0.6683 0.2557 0.2557 0.1276 0.1276 0.0909 0.0909 0.0723
0.0723 0.0487 0.0487 0.0408 0.0408 0.0292 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122549.11623157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3022.07832530
PAW double counting = 188392.14817807 -194771.24587551
entropy T*S EENTRO = -0.30879192
eigenvalues EBANDS = 10321.02978243
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1977.44841554 eV
energy without entropy = -1977.13962362 energy(sigma->0) = -1977.34548490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 7344
total energy-change (2. order) : 0.1554491E+01 (-0.7715649E+00)
number of electron 1997.9989217 magnetization
augmentation part 828.2348494 magnetization
Broyden mixing:
rms(total) = 0.43613E+01 rms(broyden)= 0.43607E+01
rms(prec ) = 0.53497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2258
1.1511 0.7044 0.7044 0.2836 0.2836 0.1699 0.1079 0.1079 0.0937 0.0937
0.0653 0.0653 0.0488 0.0409 0.0409 0.0424 0.0291 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122533.23616011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.68679066
PAW double counting = 188189.45523990 -194556.39041925
entropy T*S EENTRO = -0.34676138
eigenvalues EBANDS = 10295.97118765
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1975.89392489 eV
energy without entropy = -1975.54716351 energy(sigma->0) = -1975.77833776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 6568
total energy-change (2. order) :-0.1471584E+01 (-0.7406701E+00)
number of electron 1997.9982245 magnetization
augmentation part 830.4129302 magnetization
Broyden mixing:
rms(total) = 0.48259E+01 rms(broyden)= 0.48254E+01
rms(prec ) = 0.59276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
1.1922 0.7806 0.7806 0.3375 0.3375 0.2017 0.1160 0.1160 0.0944 0.0944
0.0686 0.0686 0.0596 0.0410 0.0410 0.0444 0.0408 0.0292 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122478.74515821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.78976898
PAW double counting = 187913.78355484 -194261.63693299
entropy T*S EENTRO = -0.26354799
eigenvalues EBANDS = 10222.74060917
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1977.36550855 eV
energy without entropy = -1977.10196055 energy(sigma->0) = -1977.27765922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) : 0.2172875E+01 (-0.6674656E+00)
number of electron 1998.0016573 magnetization
augmentation part 832.9606421 magnetization
Broyden mixing:
rms(total) = 0.42536E+01 rms(broyden)= 0.42531E+01
rms(prec ) = 0.52063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
1.1890 0.8490 0.8490 0.3644 0.3644 0.1703 0.1703 0.1036 0.1036 0.0844
0.0844 0.0668 0.0668 0.0507 0.0450 0.0409 0.0409 0.0392 0.0292 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122411.54364863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.02468456
PAW double counting = 187611.64215601 -193938.68563833
entropy T*S EENTRO = -0.24762808
eigenvalues EBANDS = 10138.65124360
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1975.19263321 eV
energy without entropy = -1974.94500514 energy(sigma->0) = -1975.11009052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) : 0.2478198E+01 (-0.4723793E+00)
number of electron 1997.9995119 magnetization
augmentation part 834.2714368 magnetization
Broyden mixing:
rms(total) = 0.33087E+01 rms(broyden)= 0.33084E+01
rms(prec ) = 0.39066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
1.1478 0.9217 0.9217 0.3924 0.3924 0.1950 0.1950 0.1088 0.1088 0.0855
0.0855 0.0747 0.0628 0.0628 0.0449 0.0449 0.0409 0.0409 0.0388 0.0292
0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122391.83834387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.51107235
PAW double counting = 187407.89482155 -193725.03042973
entropy T*S EENTRO = -0.27619334
eigenvalues EBANDS = 10112.05843988
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.71443551 eV
energy without entropy = -1972.43824217 energy(sigma->0) = -1972.62237106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) : 0.1795891E+00 (-0.2856682E+00)
number of electron 1997.9998630 magnetization
augmentation part 835.0901183 magnetization
Broyden mixing:
rms(total) = 0.32550E+01 rms(broyden)= 0.32549E+01
rms(prec ) = 0.39073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.0731 1.0731 1.0231 0.4511 0.4511 0.2284 0.2284 0.1152 0.1152 0.0900
0.0900 0.0785 0.0668 0.0668 0.0544 0.0460 0.0409 0.0409 0.0424 0.0384
0.0292 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122395.56903898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.41160403
PAW double counting = 187110.89551740 -193419.16988605
entropy T*S EENTRO = -0.40690237
eigenvalues EBANDS = 10107.33766190
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.53484641 eV
energy without entropy = -1972.12794405 energy(sigma->0) = -1972.39921229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 6048
total energy-change (2. order) : 0.7724565E+00 (-0.2250500E+00)
number of electron 1997.9994858 magnetization
augmentation part 835.2616126 magnetization
Broyden mixing:
rms(total) = 0.30362E+01 rms(broyden)= 0.30361E+01
rms(prec ) = 0.39301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
1.1606 1.1606 0.9506 0.4742 0.4742 0.2346 0.2346 0.1203 0.1203 0.0944
0.0944 0.0754 0.0754 0.0705 0.0567 0.0567 0.0409 0.0409 0.0432 0.0423
0.0383 0.0292 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122424.47362256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.68915282
PAW double counting = 186578.20345320 -192873.95639778
entropy T*S EENTRO = -0.46175074
eigenvalues EBANDS = 10124.27057751
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.76238989 eV
energy without entropy = -1971.30063915 energy(sigma->0) = -1971.60847298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 6384
total energy-change (2. order) : 0.1046584E+01 (-0.1496282E+00)
number of electron 1998.0013804 magnetization
augmentation part 835.4686751 magnetization
Broyden mixing:
rms(total) = 0.25203E+01 rms(broyden)= 0.25202E+01
rms(prec ) = 0.34630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.2650 1.2650 0.8924 0.4868 0.4868 0.2461 0.2461 0.1972 0.1095 0.1095
0.1067 0.0867 0.0867 0.0652 0.0652 0.0612 0.0463 0.0463 0.0409 0.0409
0.0292 0.0309 0.0383 0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122435.19734494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.84637300
PAW double counting = 186360.28956560 -192651.30951436
entropy T*S EENTRO = -0.49032022
eigenvalues EBANDS = 10131.17923716
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1970.71580611 eV
energy without entropy = -1970.22548589 energy(sigma->0) = -1970.55236604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 7336
total energy-change (2. order) :-0.3929492E+00 (-0.1924143E+00)
number of electron 1997.9997675 magnetization
augmentation part 835.8250943 magnetization
Broyden mixing:
rms(total) = 0.27798E+01 rms(broyden)= 0.27796E+01
rms(prec ) = 0.33692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.4866 1.4866 0.8688 0.5496 0.5496 0.3573 0.2673 0.2673 0.1156 0.1156
0.0932 0.0932 0.0783 0.0783 0.0640 0.0640 0.0523 0.0459 0.0409 0.0409
0.0292 0.0309 0.0421 0.0388 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122441.11816780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.08699122
PAW double counting = 186170.36373543 -192457.70997712
entropy T*S EENTRO = -0.49942094
eigenvalues EBANDS = 10132.80188625
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.10875532 eV
energy without entropy = -1970.60933438 energy(sigma->0) = -1970.94228167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.1175837E+01 (-0.2930163E+00)
number of electron 1998.0031883 magnetization
augmentation part 836.7288182 magnetization
Broyden mixing:
rms(total) = 0.33739E+01 rms(broyden)= 0.33735E+01
rms(prec ) = 0.41254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
1.6079 1.6079 0.8647 0.6121 0.6121 0.3856 0.2646 0.2646 0.1192 0.1192
0.0979 0.0979 0.0808 0.0808 0.0655 0.0655 0.0564 0.0515 0.0452 0.0409
0.0409 0.0292 0.0309 0.0421 0.0385 0.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122435.18726821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.57092133
PAW double counting = 185802.67703480 -192081.97085611
entropy T*S EENTRO = -0.41680903
eigenvalues EBANDS = 10117.07618711
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.28459247 eV
energy without entropy = -1971.86778344 energy(sigma->0) = -1972.14565613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) : 0.1090526E+01 (-0.2894855E+00)
number of electron 1998.0014237 magnetization
augmentation part 837.2677504 magnetization
Broyden mixing:
rms(total) = 0.28990E+01 rms(broyden)= 0.28987E+01
rms(prec ) = 0.38904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2873
1.7044 1.7044 0.8383 0.6564 0.6564 0.3419 0.2703 0.2703 0.2041 0.1101
0.1101 0.1094 0.0863 0.0863 0.0708 0.0652 0.0652 0.0558 0.0483 0.0447
0.0409 0.0409 0.0292 0.0309 0.0412 0.0385 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122429.00124306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.02518935
PAW double counting = 185682.58362165 -191959.00291641
entropy T*S EENTRO = -0.41861351
eigenvalues EBANDS = 10108.65369737
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.19406697 eV
energy without entropy = -1970.77545346 energy(sigma->0) = -1971.05452913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.1698967E+00 (-0.2140267E+00)
number of electron 1997.9991245 magnetization
augmentation part 837.9796077 magnetization
Broyden mixing:
rms(total) = 0.30615E+01 rms(broyden)= 0.30613E+01
rms(prec ) = 0.39322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2917
1.7622 1.7622 0.7728 0.7238 0.7238 0.3774 0.3774 0.2486 0.2486 0.1130
0.1130 0.1000 0.0887 0.0887 0.0733 0.0667 0.0667 0.0605 0.0529 0.0447
0.0447 0.0409 0.0409 0.0292 0.0309 0.0409 0.0386 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122417.65469968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.24313352
PAW double counting = 185673.56483134 -191947.21171678
entropy T*S EENTRO = -0.40112869
eigenvalues EBANDS = 10094.12941899
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.36396365 eV
energy without entropy = -1970.96283496 energy(sigma->0) = -1971.23025408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.1136296E+01 (-0.2076178E+00)
number of electron 1998.0001381 magnetization
augmentation part 838.3398685 magnetization
Broyden mixing:
rms(total) = 0.23204E+01 rms(broyden)= 0.23200E+01
rms(prec ) = 0.29279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.7966 1.7966 0.7534 0.7534 0.7458 0.3949 0.3949 0.2478 0.2478 0.1142
0.1142 0.1084 0.0910 0.0910 0.0767 0.0767 0.0653 0.0653 0.0562 0.0469
0.0469 0.0292 0.0409 0.0409 0.0309 0.0414 0.0397 0.0379 0.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122408.99937520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.59885972
PAW double counting = 185789.20098496 -192062.11075390
entropy T*S EENTRO = -0.43937940
eigenvalues EBANDS = 10085.55579808
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1970.22766808 eV
energy without entropy = -1969.78828868 energy(sigma->0) = -1970.08120828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) : 0.9538713E+00 (-0.1307024E+00)
number of electron 1997.9990536 magnetization
augmentation part 838.5117291 magnetization
Broyden mixing:
rms(total) = 0.15433E+01 rms(broyden)= 0.15430E+01
rms(prec ) = 0.20354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
1.8679 1.8679 0.8001 0.8001 0.6494 0.4002 0.4002 0.2618 0.2559 0.2559
0.1133 0.1133 0.0912 0.0912 0.0852 0.0852 0.0673 0.0642 0.0642 0.0525
0.0292 0.0491 0.0309 0.0409 0.0409 0.0442 0.0418 0.0386 0.0376 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122404.44222905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.77707288
PAW double counting = 185868.58554063 -192141.56352880
entropy T*S EENTRO = -0.44726658
eigenvalues EBANDS = 10081.85041650
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.27379675 eV
energy without entropy = -1968.82653018 energy(sigma->0) = -1969.12470790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) :-0.6757267E+00 (-0.1239182E+00)
number of electron 1998.0006301 magnetization
augmentation part 838.6277832 magnetization
Broyden mixing:
rms(total) = 0.22129E+01 rms(broyden)= 0.22128E+01
rms(prec ) = 0.27181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.9872 1.9872 0.8887 0.8887 0.4985 0.4985 0.4285 0.4285 0.2617 0.2617
0.1134 0.1134 0.0904 0.0904 0.0892 0.0892 0.0669 0.0660 0.0660 0.0585
0.0506 0.0292 0.0467 0.0409 0.0409 0.0309 0.0439 0.0417 0.0385 0.0362
0.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122405.90777880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3019.21976693
PAW double counting = 185991.93987043 -192267.32894867
entropy T*S EENTRO = -0.46692050
eigenvalues EBANDS = 10084.62828945
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.94952350 eV
energy without entropy = -1969.48260300 energy(sigma->0) = -1969.79388333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 6560
total energy-change (2. order) : 0.1993855E+00 (-0.1386120E+00)
number of electron 1998.0021217 magnetization
augmentation part 838.5212109 magnetization
Broyden mixing:
rms(total) = 0.21688E+01 rms(broyden)= 0.21686E+01
rms(prec ) = 0.26634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
2.0253 2.0253 0.9227 0.9227 0.5049 0.5049 0.4398 0.4398 0.2605 0.2605
0.1137 0.1137 0.0965 0.0965 0.0879 0.0879 0.0701 0.0701 0.0626 0.0626
0.0508 0.0292 0.0487 0.0309 0.0409 0.0409 0.0430 0.0430 0.0357 0.0377
0.0377 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122411.16931084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3019.94321298
PAW double counting = 186218.01657227 -192498.97540424
entropy T*S EENTRO = -0.50161142
eigenvalues EBANDS = 10094.97020559
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.75013800 eV
energy without entropy = -1969.24852658 energy(sigma->0) = -1969.58293420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.8569528E+00 (-0.1046019E+00)
number of electron 1997.9995826 magnetization
augmentation part 838.2689189 magnetization
Broyden mixing:
rms(total) = 0.13781E+01 rms(broyden)= 0.13779E+01
rms(prec ) = 0.18324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2988
2.0226 2.0226 0.9701 0.9701 0.4935 0.4935 0.4428 0.4428 0.2619 0.2619
0.1510 0.1124 0.1124 0.1055 0.0897 0.0897 0.0756 0.0756 0.0643 0.0643
0.0580 0.0545 0.0292 0.0309 0.0409 0.0409 0.0477 0.0453 0.0408 0.0408
0.0382 0.0360 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122414.20010827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.22579624
PAW double counting = 186346.96073831 -192631.08691716
entropy T*S EENTRO = -0.49857711
eigenvalues EBANDS = 10101.73968511
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.89318523 eV
energy without entropy = -1968.39460812 energy(sigma->0) = -1968.72699286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.2789712E-02 (-0.4505126E-01)
number of electron 1998.0004947 magnetization
augmentation part 838.0590939 magnetization
Broyden mixing:
rms(total) = 0.14415E+01 rms(broyden)= 0.14415E+01
rms(prec ) = 0.18692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2987
2.1945 1.8362 1.0302 1.0302 0.5189 0.5189 0.3800 0.3800 0.3662 0.2569
0.2569 0.1130 0.1130 0.1006 0.0902 0.0902 0.0782 0.0782 0.0657 0.0657
0.0598 0.0598 0.0292 0.0486 0.0486 0.0309 0.0409 0.0409 0.0435 0.0419
0.0387 0.0375 0.0357 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122413.42899617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.44872502
PAW double counting = 186570.01301936 -192859.32195861
entropy T*S EENTRO = -0.49634426
eigenvalues EBANDS = 10105.92896148
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.89039552 eV
energy without entropy = -1968.39405126 energy(sigma->0) = -1968.72494743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) : 0.3520316E+00 (-0.3720706E-01)
number of electron 1997.9997153 magnetization
augmentation part 837.8123058 magnetization
Broyden mixing:
rms(total) = 0.10466E+01 rms(broyden)= 0.10465E+01
rms(prec ) = 0.14119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2934
2.2766 1.7475 1.0491 1.0491 0.5157 0.5157 0.4024 0.3664 0.3664 0.2549
0.2549 0.1132 0.1132 0.1064 0.0913 0.0913 0.0822 0.0822 0.0711 0.0711
0.0625 0.0625 0.0506 0.0506 0.0453 0.0453 0.0409 0.0409 0.0292 0.0309
0.0409 0.0395 0.0380 0.0359 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122410.75393588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.77804740
PAW double counting = 186889.59472683 -193186.55550236
entropy T*S EENTRO = -0.50417390
eigenvalues EBANDS = 10110.93627629
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.53836396 eV
energy without entropy = -1968.03419006 energy(sigma->0) = -1968.37030599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 6320
total energy-change (2. order) : 0.9301728E-01 (-0.1598667E-01)
number of electron 1998.0000174 magnetization
augmentation part 837.6237993 magnetization
Broyden mixing:
rms(total) = 0.90795E+00 rms(broyden)= 0.90792E+00
rms(prec ) = 0.12610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
2.3433 1.6578 1.0852 1.0852 0.4990 0.4990 0.4238 0.4238 0.3386 0.3386
0.2613 0.2613 0.1132 0.1132 0.0900 0.0900 0.0927 0.0927 0.0720 0.0720
0.0641 0.0641 0.0568 0.0540 0.0292 0.0309 0.0477 0.0468 0.0409 0.0409
0.0436 0.0417 0.0388 0.0377 0.0358 0.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122409.51276869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.86515759
PAW double counting = 186997.69890308 -193297.27417182
entropy T*S EENTRO = -0.50745085
eigenvalues EBANDS = 10112.31878635
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.44534668 eV
energy without entropy = -1967.93789584 energy(sigma->0) = -1968.27619640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.3093877E-01 (-0.2012416E-01)
number of electron 1998.0001081 magnetization
augmentation part 837.3689044 magnetization
Broyden mixing:
rms(total) = 0.97861E+00 rms(broyden)= 0.97857E+00
rms(prec ) = 0.12707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3031
2.4305 1.5159 1.1581 1.1581 0.5477 0.5477 0.4924 0.4924 0.4192 0.4192
0.2598 0.2598 0.1132 0.1132 0.0959 0.0959 0.0896 0.0896 0.0749 0.0749
0.0650 0.0650 0.0608 0.0581 0.0292 0.0309 0.0492 0.0492 0.0409 0.0409
0.0442 0.0442 0.0414 0.0390 0.0378 0.0358 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122408.45687649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.04213127
PAW double counting = 187201.66369842 -193506.27176891
entropy T*S EENTRO = -0.47910877
eigenvalues EBANDS = 10116.05944138
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.47628545 eV
energy without entropy = -1967.99717668 energy(sigma->0) = -1968.31658253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) : 0.1199859E+00 (-0.2599450E-01)
number of electron 1998.0001565 magnetization
augmentation part 837.1567764 magnetization
Broyden mixing:
rms(total) = 0.80200E+00 rms(broyden)= 0.80191E+00
rms(prec ) = 0.10593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
2.4535 1.4838 1.1923 1.1923 0.5877 0.5877 0.4919 0.4919 0.4210 0.4210
0.2600 0.2600 0.1130 0.1130 0.1170 0.1056 0.0903 0.0903 0.0792 0.0792
0.0671 0.0671 0.0620 0.0620 0.0292 0.0517 0.0517 0.0309 0.0409 0.0409
0.0468 0.0456 0.0432 0.0417 0.0388 0.0378 0.0358 0.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122403.36383091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.25829982
PAW double counting = 187493.34724989 -193805.04270109
entropy T*S EENTRO = -0.47831494
eigenvalues EBANDS = 10117.95680000
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.35629957 eV
energy without entropy = -1967.87798463 energy(sigma->0) = -1968.19686126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.2433355E-01 (-0.1899593E-01)
number of electron 1997.9998467 magnetization
augmentation part 836.9557794 magnetization
Broyden mixing:
rms(total) = 0.75368E+00 rms(broyden)= 0.75363E+00
rms(prec ) = 0.97099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
2.4700 1.4047 1.3290 1.3290 0.6883 0.6883 0.5031 0.4502 0.4502 0.3903
0.3903 0.2587 0.2587 0.1131 0.1131 0.0985 0.0903 0.0903 0.0831 0.0831
0.0689 0.0689 0.0639 0.0639 0.0585 0.0292 0.0309 0.0514 0.0502 0.0409
0.0409 0.0468 0.0444 0.0434 0.0415 0.0389 0.0378 0.0358 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122402.56212971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.35617661
PAW double counting = 187601.72439307 -193916.12571127
entropy T*S EENTRO = -0.47988169
eigenvalues EBANDS = 10119.78898930
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.33196603 eV
energy without entropy = -1967.85208434 energy(sigma->0) = -1968.17200547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) : 0.3505570E-01 (-0.1935507E-01)
number of electron 1998.0000506 magnetization
augmentation part 836.7577145 magnetization
Broyden mixing:
rms(total) = 0.68530E+00 rms(broyden)= 0.68523E+00
rms(prec ) = 0.80322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
2.4724 1.4338 1.4338 1.3775 0.7502 0.7502 0.5223 0.4822 0.4822 0.3929
0.3929 0.2587 0.2587 0.1132 0.1132 0.0901 0.0901 0.0960 0.0918 0.0800
0.0763 0.0668 0.0668 0.0644 0.0644 0.0554 0.0292 0.0516 0.0309 0.0409
0.0409 0.0481 0.0465 0.0438 0.0435 0.0415 0.0389 0.0378 0.0358 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122398.35609886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.45380079
PAW double counting = 187841.57049900 -194161.27635352
entropy T*S EENTRO = -0.49172830
eigenvalues EBANDS = 10120.83677290
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.29691033 eV
energy without entropy = -1967.80518202 energy(sigma->0) = -1968.13300089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) : 0.1044688E+00 (-0.1616072E-01)
number of electron 1997.9998004 magnetization
augmentation part 836.6409573 magnetization
Broyden mixing:
rms(total) = 0.40336E+00 rms(broyden)= 0.40327E+00
rms(prec ) = 0.59132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
2.4758 1.4468 1.4468 1.3852 0.7567 0.7567 0.5137 0.4841 0.4841 0.3855
0.3855 0.2584 0.2584 0.1335 0.1131 0.1131 0.0992 0.0904 0.0904 0.0830
0.0830 0.0718 0.0661 0.0661 0.0616 0.0616 0.0292 0.0533 0.0309 0.0489
0.0489 0.0409 0.0409 0.0445 0.0445 0.0417 0.0417 0.0389 0.0378 0.0358
0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122396.34913133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.49358644
PAW double counting = 187937.30932184 -194259.04392990
entropy T*S EENTRO = -0.50252249
eigenvalues EBANDS = 10120.93403621
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.19244156 eV
energy without entropy = -1967.68991908 energy(sigma->0) = -1968.02493407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 6280
total energy-change (2. order) : 0.1285679E-01 (-0.6332698E-02)
number of electron 1997.9998756 magnetization
augmentation part 836.5708271 magnetization
Broyden mixing:
rms(total) = 0.31960E+00 rms(broyden)= 0.31957E+00
rms(prec ) = 0.42778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
2.4471 1.4861 1.4861 1.3915 0.7808 0.7808 0.4936 0.4936 0.5141 0.4074
0.4074 0.3733 0.2587 0.2587 0.1132 0.1132 0.0981 0.0903 0.0903 0.0864
0.0829 0.0763 0.0669 0.0669 0.0639 0.0639 0.0592 0.0292 0.0513 0.0513
0.0309 0.0409 0.0409 0.0475 0.0449 0.0442 0.0416 0.0424 0.0389 0.0378
0.0358 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122395.78847808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.49703727
PAW double counting = 187950.88880324 -194272.88747161
entropy T*S EENTRO = -0.50239658
eigenvalues EBANDS = 10120.64672333
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17958477 eV
energy without entropy = -1967.67718819 energy(sigma->0) = -1968.01211925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 6200
total energy-change (2. order) :-0.3766179E-02 (-0.4253312E-02)
number of electron 1997.9999767 magnetization
augmentation part 836.5752301 magnetization
Broyden mixing:
rms(total) = 0.33146E+00 rms(broyden)= 0.33144E+00
rms(prec ) = 0.42517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3143
2.4432 1.5034 1.5034 1.4082 0.7981 0.7981 0.5170 0.5170 0.4947 0.4208
0.4208 0.4194 0.2589 0.2589 0.1132 0.1132 0.0983 0.0902 0.0902 0.0867
0.0867 0.0783 0.0714 0.0647 0.0647 0.0665 0.0643 0.0555 0.0292 0.0309
0.0513 0.0485 0.0472 0.0409 0.0409 0.0443 0.0443 0.0346 0.0358 0.0378
0.0389 0.0416 0.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122393.41609551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46272712
PAW double counting = 187976.78910616 -194298.95784727
entropy T*S EENTRO = -0.50401472
eigenvalues EBANDS = 10118.47657562
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.18335095 eV
energy without entropy = -1967.67933623 energy(sigma->0) = -1968.01534605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.1795383E-01 (-0.5329801E-02)
number of electron 1997.9999579 magnetization
augmentation part 836.5733285 magnetization
Broyden mixing:
rms(total) = 0.21985E+00 rms(broyden)= 0.21981E+00
rms(prec ) = 0.27331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3147
2.4429 1.5312 1.5312 1.4165 0.8215 0.8215 0.5267 0.5267 0.5213 0.4236
0.4236 0.3806 0.2599 0.2599 0.2144 0.1132 0.1132 0.0971 0.0902 0.0902
0.0908 0.0807 0.0807 0.0686 0.0663 0.0663 0.0624 0.0624 0.0292 0.0545
0.0309 0.0507 0.0496 0.0409 0.0409 0.0472 0.0346 0.0358 0.0378 0.0389
0.0443 0.0443 0.0418 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122392.61293948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.45258753
PAW double counting = 187985.74392205 -194307.92664430
entropy T*S EENTRO = -0.49750675
eigenvalues EBANDS = 10117.70898617
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16539712 eV
energy without entropy = -1967.66789037 energy(sigma->0) = -1967.99956154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.1265918E-01 (-0.3550743E-02)
number of electron 1997.9999585 magnetization
augmentation part 836.5903920 magnetization
Broyden mixing:
rms(total) = 0.29728E+00 rms(broyden)= 0.29727E+00
rms(prec ) = 0.36971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2760
2.2639 1.2617 1.2617 1.1389 1.1389 0.6267 0.4704 0.4704 0.4076 0.1585
0.1235 0.1235 0.1008 0.1008 0.0919 0.0919 0.0820 0.0820 0.0696 0.0696
0.0645 0.0645 0.0641 0.0592 0.0292 0.0312 0.0395 0.0395 0.0349 0.0517
0.0495 0.0477 0.0477 0.0366 0.0380 0.0390 0.0398 0.0451 0.0416 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122391.60157823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.43577349
PAW double counting = 187995.94830934 -194318.14415278
entropy T*S EENTRO = -0.50295819
eigenvalues EBANDS = 10116.72035241
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17805631 eV
energy without entropy = -1967.67509811 energy(sigma->0) = -1968.01040357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) : 0.2047564E-02 (-0.3516509E-02)
number of electron 1997.9998897 magnetization
augmentation part 836.4881212 magnetization
Broyden mixing:
rms(total) = 0.30515E+00 rms(broyden)= 0.30512E+00
rms(prec ) = 0.41913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2762
2.2767 1.2388 1.2388 1.2592 1.2592 0.6256 0.4699 0.4699 0.4108 0.1426
0.1426 0.1304 0.1012 0.1012 0.0941 0.0941 0.0834 0.0834 0.0715 0.0715
0.0660 0.0660 0.0292 0.0615 0.0615 0.0311 0.0377 0.0377 0.0348 0.0514
0.0514 0.0516 0.0494 0.0370 0.0379 0.0390 0.0412 0.0418 0.0433 0.0452
0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122391.60631905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.52885009
PAW double counting = 188121.09958604 -194445.85145512
entropy T*S EENTRO = -0.50169539
eigenvalues EBANDS = 10119.18882703
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17600874 eV
energy without entropy = -1967.67431335 energy(sigma->0) = -1968.00877695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 6472
total energy-change (2. order) : 0.1448169E-01 (-0.2326804E-02)
number of electron 1997.9999656 magnetization
augmentation part 836.4711374 magnetization
Broyden mixing:
rms(total) = 0.21210E+00 rms(broyden)= 0.21207E+00
rms(prec ) = 0.33246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
2.2157 1.3510 1.3510 1.2211 1.2211 0.6241 0.4644 0.4644 0.3131 0.3131
0.1557 0.1205 0.1205 0.1009 0.1009 0.0944 0.0869 0.0869 0.0759 0.0759
0.0683 0.0683 0.0616 0.0616 0.0596 0.0596 0.0292 0.0317 0.0332 0.0388
0.0388 0.0349 0.0519 0.0496 0.0391 0.0377 0.0379 0.0416 0.0471 0.0452
0.0452 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122391.16440986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.51462101
PAW double counting = 188122.73002254 -194447.41730789
entropy T*S EENTRO = -0.50589529
eigenvalues EBANDS = 10118.71524479
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16152705 eV
energy without entropy = -1967.65563176 energy(sigma->0) = -1967.99289529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 6344
total energy-change (2. order) :-0.1740549E-02 (-0.1893872E-02)
number of electron 1998.0000035 magnetization
augmentation part 836.4589234 magnetization
Broyden mixing:
rms(total) = 0.21073E+00 rms(broyden)= 0.21071E+00
rms(prec ) = 0.28553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2784
2.0662 1.4573 1.4573 1.1901 1.1901 0.6119 0.4887 0.4887 0.4548 0.4548
0.1617 0.1195 0.1195 0.1008 0.1008 0.0941 0.0876 0.0876 0.0778 0.0778
0.0691 0.0691 0.0641 0.0641 0.0605 0.0612 0.0291 0.0312 0.0368 0.0368
0.0347 0.0518 0.0497 0.0482 0.0482 0.0361 0.0380 0.0385 0.0395 0.0417
0.0433 0.0452 0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122390.63622584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.52170026
PAW double counting = 188129.19391916 -194454.09386187
entropy T*S EENTRO = -0.50500517
eigenvalues EBANDS = 10118.39000820
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16326760 eV
energy without entropy = -1967.65826243 energy(sigma->0) = -1967.99493254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 6448
total energy-change (2. order) : 0.5628870E-02 (-0.2197494E-02)
number of electron 1997.9999748 magnetization
augmentation part 836.4501553 magnetization
Broyden mixing:
rms(total) = 0.16001E+00 rms(broyden)= 0.15998E+00
rms(prec ) = 0.21266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2797
1.9256 1.9256 1.1954 1.1954 1.2526 0.6020 0.5243 0.5243 0.4666 0.4666
0.1808 0.1253 0.1132 0.1132 0.0994 0.0994 0.0922 0.0922 0.0835 0.0835
0.0726 0.0726 0.0663 0.0663 0.0612 0.0612 0.0581 0.0297 0.0315 0.0315
0.0342 0.0382 0.0382 0.0355 0.0380 0.0392 0.0521 0.0497 0.0512 0.0416
0.0434 0.0441 0.0451 0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122389.67052647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.53290171
PAW double counting = 188138.81656037 -194464.03618579
entropy T*S EENTRO = -0.50460787
eigenvalues EBANDS = 10117.73802165
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15763873 eV
energy without entropy = -1967.65303086 energy(sigma->0) = -1967.98943611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.2032981E-02 (-0.1649596E-02)
number of electron 1997.9999585 magnetization
augmentation part 836.4517429 magnetization
Broyden mixing:
rms(total) = 0.17961E+00 rms(broyden)= 0.17960E+00
rms(prec ) = 0.24932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
2.4811 2.2352 1.1041 1.1041 0.5432 0.5432 0.1753 0.1252 0.1252 0.1173
0.0700 0.0700 0.0990 0.0949 0.0874 0.0874 0.0240 0.0805 0.0284 0.0758
0.0308 0.0681 0.0681 0.0637 0.0588 0.0588 0.0616 0.0591 0.0350 0.0350
0.0383 0.0522 0.0415 0.0472 0.0472 0.0488 0.0440 0.0440 0.0455 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122388.95633328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.53122488
PAW double counting = 188137.53186684 -194462.74568901
entropy T*S EENTRO = -0.50316838
eigenvalues EBANDS = 10117.01622958
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15967171 eV
energy without entropy = -1967.65650333 energy(sigma->0) = -1967.99194892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.5620951E-02 (-0.1445157E-02)
number of electron 1997.9999368 magnetization
augmentation part 836.5062389 magnetization
Broyden mixing:
rms(total) = 0.22095E+00 rms(broyden)= 0.22093E+00
rms(prec ) = 0.27813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
2.4802 2.2339 1.1478 1.1478 0.5408 0.5408 0.2081 0.1191 0.1191 0.1183
0.0970 0.0970 0.0911 0.0911 0.0654 0.0654 0.0218 0.0792 0.0792 0.0290
0.0309 0.0682 0.0682 0.0673 0.0627 0.0627 0.0593 0.0593 0.0352 0.0352
0.0474 0.0474 0.0383 0.0522 0.0504 0.0415 0.0478 0.0439 0.0439 0.0449
0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.97128220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.49036701
PAW double counting = 188114.03407293 -194438.51231821
entropy T*S EENTRO = -0.50509547
eigenvalues EBANDS = 10114.33276563
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16529266 eV
energy without entropy = -1967.66019719 energy(sigma->0) = -1967.99692751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) : 0.1133809E-01 (-0.1181181E-02)
number of electron 1997.9999961 magnetization
augmentation part 836.5046727 magnetization
Broyden mixing:
rms(total) = 0.11020E+00 rms(broyden)= 0.11017E+00
rms(prec ) = 0.15701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2562
2.4798 2.2029 1.1706 1.1706 0.5450 0.5450 0.4425 0.1316 0.1089 0.1089
0.1000 0.1000 0.0555 0.0555 0.0924 0.0924 0.0847 0.0847 0.0761 0.0698
0.0698 0.0310 0.0310 0.0311 0.0659 0.0641 0.0334 0.0354 0.0598 0.0526
0.0526 0.0553 0.0553 0.0383 0.0487 0.0487 0.0416 0.0433 0.0449 0.0449
0.0443 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.90243105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.48618769
PAW double counting = 188110.40474394 -194434.81149379
entropy T*S EENTRO = -0.50105509
eigenvalues EBANDS = 10114.20389607
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15395458 eV
energy without entropy = -1967.65289948 energy(sigma->0) = -1967.98693621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) :-0.4333240E-03 (-0.1289745E-02)
number of electron 1997.9999458 magnetization
augmentation part 836.5212017 magnetization
Broyden mixing:
rms(total) = 0.10803E+00 rms(broyden)= 0.10802E+00
rms(prec ) = 0.15962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
2.4895 1.8891 1.6603 0.8250 0.8250 0.7618 0.5043 0.1297 0.1025 0.1025
0.1077 0.1077 0.0574 0.0574 0.0936 0.0913 0.0856 0.0856 0.0767 0.0736
0.0684 0.0684 0.0290 0.0290 0.0313 0.0632 0.0632 0.0508 0.0508 0.0599
0.0344 0.0353 0.0575 0.0383 0.0546 0.0500 0.0500 0.0485 0.0415 0.0455
0.0437 0.0437 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.82456362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.48061164
PAW double counting = 188098.74567955 -194422.89846773
entropy T*S EENTRO = -0.50383748
eigenvalues EBANDS = 10113.87999209
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15438790 eV
energy without entropy = -1967.65055042 energy(sigma->0) = -1967.98644207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 6936
total energy-change (2. order) : 0.9250360E-03 (-0.7174102E-03)
number of electron 1997.9999600 magnetization
augmentation part 836.5440178 magnetization
Broyden mixing:
rms(total) = 0.80494E-01 rms(broyden)= 0.80484E-01
rms(prec ) = 0.12257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
2.4900 1.8105 1.8105 0.8436 0.8436 0.7559 0.5076 0.1365 0.1118 0.1118
0.0691 0.0691 0.1042 0.1042 0.0956 0.0909 0.0909 0.0874 0.0785 0.0785
0.0284 0.0701 0.0701 0.0315 0.0315 0.0341 0.0654 0.0654 0.0354 0.0611
0.0611 0.0577 0.0577 0.0382 0.0478 0.0478 0.0520 0.0411 0.0427 0.0441
0.0441 0.0459 0.0487 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.69939160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47171851
PAW double counting = 188080.89595890 -194404.66247569
entropy T*S EENTRO = -0.50364069
eigenvalues EBANDS = 10113.37817005
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15346286 eV
energy without entropy = -1967.64982218 energy(sigma->0) = -1967.98558263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 6760
total energy-change (2. order) :-0.3816955E-03 (-0.5771184E-03)
number of electron 1997.9999535 magnetization
augmentation part 836.5469096 magnetization
Broyden mixing:
rms(total) = 0.78621E-01 rms(broyden)= 0.78614E-01
rms(prec ) = 0.10860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2209
2.4288 2.0674 0.8917 0.8917 0.2957 0.1434 0.0935 0.0935 0.1027 0.0663
0.0663 0.0873 0.0873 0.0938 0.0909 0.0877 0.0851 0.0774 0.0286 0.0730
0.0730 0.0641 0.0641 0.0623 0.0623 0.0331 0.0353 0.0361 0.0446 0.0446
0.0395 0.0537 0.0534 0.0420 0.0444 0.0444 0.0496 0.0467 0.0467 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.81452212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46920849
PAW double counting = 188074.68775429 -194398.34637336
entropy T*S EENTRO = -0.50393789
eigenvalues EBANDS = 10113.38782839
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15384456 eV
energy without entropy = -1967.64990667 energy(sigma->0) = -1967.98586526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.1780720E-01 (-0.1394665E-02)
number of electron 1997.9999564 magnetization
augmentation part 836.5556847 magnetization
Broyden mixing:
rms(total) = 0.26287E+00 rms(broyden)= 0.26285E+00
rms(prec ) = 0.37494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2202
2.4571 2.0743 0.8984 0.8984 0.4211 0.0835 0.0835 0.1050 0.1050 0.1048
0.0931 0.0931 0.0937 0.0906 0.0639 0.0639 0.0825 0.0825 0.0247 0.0737
0.0737 0.0631 0.0631 0.0638 0.0638 0.0319 0.0353 0.0358 0.0541 0.0532
0.0395 0.0484 0.0484 0.0501 0.0415 0.0415 0.0445 0.0445 0.0462 0.0462
0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.71882028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46151285
PAW double counting = 188070.33200253 -194393.89238310
entropy T*S EENTRO = -0.50374764
eigenvalues EBANDS = 10113.18358623
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17165176 eV
energy without entropy = -1967.66790412 energy(sigma->0) = -1968.00373588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) : 0.1841527E-01 (-0.1149543E-02)
number of electron 1998.0000312 magnetization
augmentation part 836.5505606 magnetization
Broyden mixing:
rms(total) = 0.50597E-01 rms(broyden)= 0.50520E-01
rms(prec ) = 0.68860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
2.4571 2.0988 1.2029 0.9263 0.5563 0.1258 0.1258 0.0771 0.0771 0.1042
0.0926 0.0926 0.0937 0.0920 0.0633 0.0633 0.0825 0.0825 0.0237 0.0743
0.0743 0.0697 0.0621 0.0621 0.0632 0.0622 0.0320 0.0444 0.0444 0.0341
0.0354 0.0395 0.0533 0.0528 0.0420 0.0420 0.0449 0.0449 0.0501 0.0488
0.0464 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.84067018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46213629
PAW double counting = 188067.98442189 -194391.53593535
entropy T*S EENTRO = -0.50246372
eigenvalues EBANDS = 10113.31307692
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15323649 eV
energy without entropy = -1967.65077277 energy(sigma->0) = -1967.98574859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.2414800E-04 (-0.1072999E-02)
number of electron 1997.9999679 magnetization
augmentation part 836.5530754 magnetization
Broyden mixing:
rms(total) = 0.49175E-01 rms(broyden)= 0.49164E-01
rms(prec ) = 0.59390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2441
2.4517 2.2246 1.8527 0.8766 0.6307 0.1390 0.1390 0.0781 0.0781 0.0984
0.0954 0.0954 0.0937 0.0921 0.0237 0.0635 0.0635 0.0828 0.0828 0.0738
0.0738 0.0662 0.0662 0.0699 0.0316 0.0632 0.0632 0.0338 0.0354 0.0442
0.0442 0.0596 0.0394 0.0528 0.0528 0.0413 0.0424 0.0451 0.0451 0.0503
0.0486 0.0462 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.86141872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46689169
PAW double counting = 188064.75194244 -194388.30591641
entropy T*S EENTRO = -0.50234050
eigenvalues EBANDS = 10113.33143150
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15321235 eV
energy without entropy = -1967.65087185 energy(sigma->0) = -1967.98576551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.6150291E-04 (-0.3575839E-03)
number of electron 1997.9999663 magnetization
augmentation part 836.5476842 magnetization
Broyden mixing:
rms(total) = 0.43206E-01 rms(broyden)= 0.43196E-01
rms(prec ) = 0.53592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2501
2.4730 2.3722 2.0022 0.8591 0.6498 0.2622 0.1249 0.0786 0.0786 0.1017
0.1017 0.0936 0.0921 0.0238 0.0736 0.0736 0.0832 0.0832 0.0767 0.0767
0.0742 0.0742 0.0703 0.0314 0.0670 0.0649 0.0614 0.0614 0.0341 0.0354
0.0444 0.0444 0.0560 0.0394 0.0416 0.0416 0.0523 0.0449 0.0449 0.0496
0.0496 0.0468 0.0468 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.96264771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47196356
PAW double counting = 188060.02110947 -194383.56575675
entropy T*S EENTRO = -0.50192732
eigenvalues EBANDS = 10113.41791026
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15315084 eV
energy without entropy = -1967.65122352 energy(sigma->0) = -1967.98584174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 7208
total energy-change (2. order) :-0.3930985E-04 (-0.2690752E-03)
number of electron 1997.9999663 magnetization
augmentation part 836.5506437 magnetization
Broyden mixing:
rms(total) = 0.40761E-01 rms(broyden)= 0.40754E-01
rms(prec ) = 0.52783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
2.4231 2.1268 1.5099 0.3057 0.1772 0.1402 0.0968 0.0968 0.0723 0.0723
0.0943 0.0916 0.0874 0.0829 0.0700 0.0700 0.0269 0.0269 0.0793 0.0732
0.0732 0.0695 0.0634 0.0634 0.0651 0.0617 0.0330 0.0341 0.0353 0.0387
0.0544 0.0413 0.0431 0.0448 0.0456 0.0456 0.0510 0.0510 0.0476 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.84406932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47097557
PAW double counting = 188056.51842859 -194380.01974115
entropy T*S EENTRO = -0.50209089
eigenvalues EBANDS = 10113.25710940
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15319015 eV
energy without entropy = -1967.65109927 energy(sigma->0) = -1967.98582652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 6944
total energy-change (2. order) :-0.2997922E-03 (-0.2446620E-03)
number of electron 1997.9999550 magnetization
augmentation part 836.5622075 magnetization
Broyden mixing:
rms(total) = 0.50333E-01 rms(broyden)= 0.50329E-01
rms(prec ) = 0.65073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
2.4309 2.1935 1.7846 0.3272 0.2375 0.1243 0.1022 0.1022 0.0717 0.0717
0.0942 0.0914 0.0874 0.0829 0.0274 0.0274 0.0793 0.0702 0.0702 0.0737
0.0737 0.0694 0.0641 0.0641 0.0575 0.0575 0.0331 0.0342 0.0351 0.0567
0.0531 0.0531 0.0385 0.0411 0.0411 0.0495 0.0478 0.0445 0.0455 0.0455
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.41438607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46373057
PAW double counting = 188058.09531577 -194381.57134197
entropy T*S EENTRO = -0.50237674
eigenvalues EBANDS = 10112.80937085
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15348995 eV
energy without entropy = -1967.65111321 energy(sigma->0) = -1967.98603103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) : 0.5350563E-03 (-0.9690645E-04)
number of electron 1997.9999867 magnetization
augmentation part 836.5578517 magnetization
Broyden mixing:
rms(total) = 0.18858E-01 rms(broyden)= 0.18850E-01
rms(prec ) = 0.24216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2279
2.4306 2.1857 1.8394 0.4575 0.3424 0.1578 0.1020 0.1020 0.0945 0.0643
0.0643 0.0913 0.0871 0.0832 0.0797 0.0718 0.0718 0.0771 0.0263 0.0548
0.0548 0.0283 0.0732 0.0696 0.0685 0.0659 0.0630 0.0331 0.0344 0.0351
0.0563 0.0379 0.0531 0.0531 0.0418 0.0418 0.0495 0.0478 0.0451 0.0451
0.0446 0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.66423559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46761100
PAW double counting = 188053.39804764 -194376.83722757
entropy T*S EENTRO = -0.50181459
eigenvalues EBANDS = 10113.01846658
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15295489 eV
energy without entropy = -1967.65114030 energy(sigma->0) = -1967.98568336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.3206325E+01 (-0.3618167E-03)
number of electron 2001.0529446 magnetization
augmentation part 838.1719905 magnetization
Broyden mixing:
rms(total) = 0.22498E+00 rms(broyden)= 0.21771E+00
rms(prec ) = 0.27986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2250
2.4350 2.1827 1.9454 0.4680 0.3287 0.1557 0.0008 0.1037 0.1037 0.0651
0.0651 0.0944 0.0900 0.0236 0.0868 0.0831 0.0800 0.0733 0.0733 0.0523
0.0523 0.0768 0.0292 0.0731 0.0699 0.0685 0.0657 0.0629 0.0341 0.0341
0.0351 0.0566 0.0380 0.0533 0.0533 0.0417 0.0417 0.0495 0.0454 0.0454
0.0446 0.0478 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.65692082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46773400
PAW double counting = 188052.86547625 -194376.29856073
entropy T*S EENTRO = -0.49767349
eigenvalues EBANDS = 10109.79446718
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.35927994 eV
energy without entropy = -1970.86160645 energy(sigma->0) = -1971.19338878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 7216
total energy-change (2. order) :-0.2142967E+03 (-0.3455148E+02)
number of electron 1995.0340754 magnetization
augmentation part 832.6179348 magnetization
Broyden mixing:
rms(total) = 0.32461E+00 rms(broyden)= 0.30501E+00
rms(prec ) = 0.42339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
2.4184 2.1915 2.0557 0.4524 0.3232 0.1550 0.1016 0.1016 0.0019 0.0019
0.0649 0.0649 0.0943 0.0901 0.0874 0.0243 0.0829 0.0800 0.0732 0.0732
0.0771 0.0530 0.0530 0.0278 0.0734 0.0702 0.0684 0.0657 0.0636 0.0341
0.0341 0.0354 0.0568 0.0379 0.0532 0.0532 0.0417 0.0417 0.0495 0.0446
0.0453 0.0453 0.0479 0.0470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.84961958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3032.58934251
PAW double counting = 188053.82189181 -194377.29953667
entropy T*S EENTRO = -0.39874971
eigenvalues EBANDS = 9884.51448208
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2185.65599190 eV
energy without entropy = -2185.25724219 energy(sigma->0) = -2185.52307533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 7192
total energy-change (2. order) :-0.3531645E+05 (-0.4171436E+04)
number of electron 2008.8173028 magnetization
augmentation part 816.3177726 magnetization
Broyden mixing:
rms(total) = 0.14717E+02 rms(broyden)= 0.14715E+02
rms(prec ) = 0.14854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1742
1.7725 1.7725 1.1069 0.2462 0.1688 0.1300 0.0001 0.0010 0.0010 0.0596
0.0596 0.0932 0.0903 0.0222 0.0852 0.0736 0.0736 0.0807 0.0755 0.0755
0.0728 0.0283 0.0662 0.0662 0.0644 0.0598 0.0340 0.0340 0.0366 0.0558
0.0400 0.0400 0.0519 0.0519 0.0421 0.0491 0.0482 0.0464 0.0464 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.68227558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3010.67273111
PAW double counting = 188053.82380045 -194377.27539350
entropy T*S EENTRO = -0.00709754
eigenvalues EBANDS = -25410.60883166
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37502.11086907 eV
energy without entropy = -37502.10377153 energy(sigma->0) = -37502.10850322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 6816
total energy-change (2. order) :-0.5857838E+06 (-0.5035478E+06)
number of electron 1978.8180719 magnetization
augmentation part 789.6237202 magnetization
Broyden mixing:
rms(total) = 0.35121E+02 rms(broyden)= 0.35117E+02
rms(prec ) = 0.35371E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1682
1.7561 1.7561 1.0713 0.2458 0.1684 0.1292 0.0001 0.0001 0.0011 0.0011
0.0598 0.0598 0.0932 0.0904 0.0222 0.0852 0.0736 0.0736 0.0807 0.0756
0.0756 0.0728 0.0283 0.0661 0.0661 0.0646 0.0597 0.0340 0.0340 0.0558
0.0366 0.0400 0.0400 0.0519 0.0519 0.0420 0.0492 0.0482 0.0464 0.0464
0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.71569802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3060.82072211
PAW double counting = 188061.11464993 -194384.83296080
entropy T*S EENTRO = -0.30761051
eigenvalues EBANDS = -611243.92323898
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -623285.87793862 eV
energy without entropy = -623285.57032810 energy(sigma->0) = -623285.77540178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) :-0.6939837E+07 (-0.1555175E+06)
number of electron 1946.5203875 magnetization
augmentation part 784.0827826 magnetization
Broyden mixing:
rms(total) = 0.13665E+02 rms(broyden)= 0.13652E+02
rms(prec ) = 0.15309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
1.7589 1.7589 1.0494 0.2458 0.1682 0.1296 0.0002 0.0002 0.0008 0.0002
0.0012 0.0591 0.0591 0.0932 0.0903 0.0224 0.0850 0.0737 0.0737 0.0807
0.0756 0.0756 0.0727 0.0286 0.0662 0.0662 0.0646 0.0599 0.0339 0.0339
0.0366 0.0558 0.0400 0.0400 0.0520 0.0520 0.0421 0.0492 0.0482 0.0464
0.0464 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.64543137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2951.67015341
PAW double counting = 188065.52048527 -194389.72710652
entropy T*S EENTRO = -1.11046706
eigenvalues EBANDS = -7550970.99892420
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7563123.32509282 eV
energy without entropy = -7563122.21462576 energy(sigma->0) = -7563122.95493714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) : 0.7434987E+07 (-0.3254022E+04)
number of electron 1903.1697909 magnetization
augmentation part 666.1555729 magnetization
Broyden mixing:
rms(total) = 0.22089E+02 rms(broyden)= 0.22073E+02
rms(prec ) = 0.38585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1602
1.7634 1.7634 1.0482 0.2457 0.1682 0.1293 0.0015 0.0009 0.0009 0.0004
0.0004 0.0001 0.0593 0.0593 0.0932 0.0903 0.0230 0.0850 0.0738 0.0738
0.0807 0.0756 0.0756 0.0727 0.0278 0.0661 0.0661 0.0645 0.0602 0.0339
0.0339 0.0558 0.0367 0.0401 0.0401 0.0521 0.0521 0.0420 0.0492 0.0482
0.0465 0.0465 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122385.49937593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2835.85677855
PAW double counting = 188106.19982608 -194431.33787853
entropy T*S EENTRO = -1.12679026
eigenvalues EBANDS = -115868.86129658
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128136.80253902 eV
energy without entropy = -128135.67574876 energy(sigma->0) = -128136.42694227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) :-0.2897879E+05 (-0.2644004E+04)
number of electron 1856.7311142 magnetization
augmentation part 560.2934170 magnetization
Broyden mixing:
rms(total) = 0.34837E+02 rms(broyden)= 0.34824E+02
rms(prec ) = 0.58267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1566
1.7636 1.7636 1.0483 0.2456 0.1682 0.1294 0.0014 0.0009 0.0009 0.0003
0.0003 0.0001 0.0003 0.0593 0.0593 0.0932 0.0903 0.0230 0.0850 0.0738
0.0738 0.0807 0.0756 0.0756 0.0727 0.0278 0.0661 0.0661 0.0645 0.0601
0.0339 0.0339 0.0558 0.0367 0.0401 0.0401 0.0521 0.0521 0.0420 0.0492
0.0482 0.0465 0.0465 0.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122385.38227723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2682.79599276
PAW double counting = 188096.75475738 -194421.42011616
entropy T*S EENTRO = -0.26620961
eigenvalues EBANDS = -144696.04273733
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157115.59439254 eV
energy without entropy = -157115.32818293 energy(sigma->0) = -157115.50565600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.4928406E+05 (-0.2077234E+04)
number of electron 1746.7122059 magnetization
augmentation part 496.7572969 magnetization
Broyden mixing:
rms(total) = 0.36589E+02 rms(broyden)= 0.36533E+02
rms(prec ) = 0.63466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0983
1.1807 0.7244 0.3109 0.1180 0.0933 0.0785 0.0785 0.0555 0.0555 0.0016
0.0016 0.0007 0.0003 0.0003 0.0003 0.0001 0.0001 0.0858 0.0801 0.0790
0.0687 0.0687 0.0725 0.0699 0.0260 0.0260 0.0638 0.0319 0.0323 0.0603
0.0541 0.0541 0.0407 0.0413 0.0413 0.0491 0.0491 0.0466 0.0466 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122385.25052769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2523.27217599
PAW double counting = 188096.55167155 -194420.96002823
entropy T*S EENTRO = -0.03527006
eigenvalues EBANDS = -95253.07728974
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107831.53307052 eV
energy without entropy = -107831.49780046 energy(sigma->0) = -107831.52131383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) :-0.6825195E+07 (-0.6612418E+07)
number of electron 1681.1603862 magnetization
augmentation part 494.2945773 magnetization
Broyden mixing:
rms(total) = 0.34407E+02 rms(broyden)= 0.34385E+02
rms(prec ) = 0.60651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0959
1.1806 0.7249 0.3109 0.1180 0.0933 0.0784 0.0784 0.0556 0.0556 0.0858
0.0016 0.0016 0.0007 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0801
0.0791 0.0687 0.0687 0.0725 0.0699 0.0260 0.0260 0.0638 0.0603 0.0321
0.0321 0.0541 0.0541 0.0406 0.0414 0.0414 0.0491 0.0491 0.0465 0.0465
0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122385.15218504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2164.62120447
PAW double counting = 188102.02121325 -194426.25775222
entropy T*S EENTRO = 0.04823546
eigenvalues EBANDS = -6920090.21230655
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6933026.96539297 eV
energy without entropy = -6933027.01362843 energy(sigma->0) = -6933026.98147145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.6013969E+08 (-0.5939963E+08)
number of electron 1716.8082309 magnetization
augmentation part 520.9872669 magnetization
Broyden mixing:
rms(total) = 0.34074E+02 rms(broyden)= 0.34068E+02
rms(prec ) = 0.59327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0937
1.1831 0.7250 0.3109 0.1180 0.0933 0.0785 0.0785 0.0859 0.0557 0.0557
0.0802 0.0789 0.0726 0.0687 0.0687 0.0699 0.0638 0.0259 0.0259 0.0603
0.0322 0.0322 0.0541 0.0541 0.0407 0.0413 0.0413 0.0491 0.0491 0.0465
0.0465 0.0448 0.0015 0.0015 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004
0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.89842334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1964.37390137
PAW double counting = 188096.90045399 -194421.08525002
entropy T*S EENTRO = -0.17186775
eigenvalues EBANDS = -67059580.25502423
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67072717.17001233 eV
energy without entropy =-67072716.99814458 energy(sigma->0) =-67072717.11272308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.2533747E+09 (-0.3195941E+09)
number of electron 1706.4532183 magnetization
augmentation part 526.0331601 magnetization
Broyden mixing:
rms(total) = 0.31830E+02 rms(broyden)= 0.31829E+02
rms(prec ) = 0.56542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0916
1.1831 0.7251 0.3112 0.1180 0.0933 0.0785 0.0785 0.0859 0.0556 0.0556
0.0802 0.0789 0.0726 0.0687 0.0687 0.0699 0.0638 0.0258 0.0258 0.0602
0.0323 0.0323 0.0541 0.0541 0.0407 0.0414 0.0414 0.0491 0.0491 0.0465
0.0465 0.0448 0.0015 0.0015 0.0004 0.0004 0.0004 0.0004 0.0005 0.0001
0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.94484058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2071.93654029
PAW double counting = 188097.03806226 -194421.29310562
entropy T*S EENTRO = -0.16991925
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) :-0.7606402E+09 (-0.1080742E+10)
number of electron 1697.6829733 magnetization
augmentation part 517.3123302 magnetization
Broyden mixing:
rms(total) = 0.31695E+02 rms(broyden)= 0.31694E+02
rms(prec ) = 0.57294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0895
1.1831 0.7252 0.3110 0.1180 0.0933 0.0785 0.0785 0.0555 0.0555 0.0859
0.0802 0.0789 0.0687 0.0687 0.0725 0.0699 0.0638 0.0257 0.0257 0.0603
0.0323 0.0323 0.0541 0.0541 0.0407 0.0414 0.0414 0.0491 0.0491 0.0465
0.0465 0.0448 0.0015 0.0015 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004
0.0001 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.75496350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2040.36806667
PAW double counting = 188095.46534125 -194419.76789238
entropy T*S EENTRO = -0.15446822
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2001273E+09 (-0.8802180E+09)
number of electron 1706.7499898 magnetization
augmentation part 510.8792580 magnetization
Broyden mixing:
rms(total) = 0.32492E+02 rms(broyden)= 0.32491E+02
rms(prec ) = 0.59826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0661
0.6803 0.5059 0.0874 0.0874 0.0932 0.0846 0.0837 0.0772 0.0772 0.0512
0.0512 0.0123 0.0720 0.0651 0.0646 0.0278 0.0594 0.0325 0.0541 0.0541
0.0380 0.0405 0.0487 0.0487 0.0459 0.0459 0.0457 0.0015 0.0015 0.0010
0.0010 0.0010 0.0010 0.0010 0.0004 0.0004 0.0003 0.0003 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.58874540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2013.85899111
PAW double counting = 188092.73720959 -194417.05505953
entropy T*S EENTRO = -0.16785398
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.6308799E+08 (-0.9373388E+09)
number of electron 1702.7774756 magnetization
augmentation part 502.9090036 magnetization
Broyden mixing:
rms(total) = 0.33525E+02 rms(broyden)= 0.33524E+02
rms(prec ) = 0.61245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
0.6802 0.5060 0.0874 0.0874 0.0932 0.0846 0.0837 0.0772 0.0772 0.0512
0.0512 0.0720 0.0123 0.0651 0.0646 0.0279 0.0594 0.0325 0.0541 0.0541
0.0380 0.0405 0.0487 0.0487 0.0459 0.0459 0.0457 0.0014 0.0014 0.0013
0.0013 0.0010 0.0010 0.0008 0.0004 0.0004 0.0003 0.0001 0.0004 0.0004
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.51894205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2041.32343967
PAW double counting = 188083.85309557 -194407.92278851
entropy T*S EENTRO = -0.12344986
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) : 0.1507037E+09 (-0.7549317E+09)
number of electron 1698.2694784 magnetization
augmentation part 500.7336227 magnetization
Broyden mixing:
rms(total) = 0.32925E+02 rms(broyden)= 0.32925E+02
rms(prec ) = 0.61214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0630
0.6799 0.5060 0.0874 0.0874 0.0932 0.0846 0.0837 0.0772 0.0772 0.0512
0.0512 0.0123 0.0720 0.0651 0.0646 0.0279 0.0594 0.0326 0.0541 0.0541
0.0380 0.0405 0.0487 0.0487 0.0459 0.0459 0.0457 0.0014 0.0014 0.0014
0.0014 0.0010 0.0010 0.0009 0.0007 0.0007 0.0004 0.0004 0.0003 0.0004
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.49203624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2029.29649390
PAW double counting = 188083.74459368 -194407.79034505
entropy T*S EENTRO = -0.13061455
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.8812166E+10 (-0.9599774E+10)
number of electron 1722.7784654 magnetization
augmentation part 517.6103023 magnetization
Broyden mixing:
rms(total) = 0.33342E+02 rms(broyden)= 0.33339E+02
rms(prec ) = 0.60494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0615
0.6791 0.5060 0.0874 0.0874 0.0932 0.0846 0.0837 0.0772 0.0772 0.0512
0.0512 0.0720 0.0123 0.0650 0.0647 0.0279 0.0594 0.0541 0.0541 0.0380
0.0405 0.0488 0.0488 0.0459 0.0459 0.0457 0.0326 0.0014 0.0014 0.0014
0.0014 0.0010 0.0010 0.0009 0.0007 0.0007 0.0004 0.0004 0.0003 0.0003
0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.52571269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2015.71109598
PAW double counting = 188084.39963508 -194408.42561643
entropy T*S EENTRO = -0.18022747
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.8511104E+10 (-0.1093775E+10)
number of electron 1686.1110520 magnetization
augmentation part 511.9075461 magnetization
Broyden mixing:
rms(total) = 0.30457E+02 rms(broyden)= 0.30449E+02
rms(prec ) = 0.57277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0601
0.6791 0.5039 0.0876 0.0876 0.0932 0.0846 0.0835 0.0772 0.0772 0.0512
0.0512 0.0123 0.0719 0.0279 0.0648 0.0647 0.0595 0.0326 0.0541 0.0541
0.0380 0.0405 0.0488 0.0488 0.0459 0.0459 0.0457 0.0015 0.0015 0.0014
0.0014 0.0010 0.0010 0.0008 0.0008 0.0008 0.0004 0.0004 0.0005 0.0004
0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.52677545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.37011621
PAW double counting = 188084.81550619 -194408.90451493
entropy T*S EENTRO = -0.15003919
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) :-0.2799949E+09 (-0.1372816E+10)
number of electron 1681.2737162 magnetization
augmentation part 511.2487235 magnetization
Broyden mixing:
rms(total) = 0.29549E+02 rms(broyden)= 0.29549E+02
rms(prec ) = 0.57155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0449
0.5501 0.1373 0.0906 0.0310 0.0310 0.0807 0.0736 0.0736 0.0625 0.0625
0.0702 0.0642 0.0616 0.0304 0.0549 0.0384 0.0384 0.0464 0.0464 0.0443
0.0474 0.0487 0.0017 0.0017 0.0011 0.0011 0.0009 0.0009 0.0009 0.0009
0.0008 0.0008 0.0007 0.0005 0.0005 0.0003 0.0003 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.65030198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.26179553
PAW double counting = 188068.13959280 -194392.18449613
entropy T*S EENTRO = -0.16217177
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) : 0.5326129E+09 (-0.8188304E+09)
number of electron 1659.2491157 magnetization
augmentation part 512.9122527 magnetization
Broyden mixing:
rms(total) = 0.27776E+02 rms(broyden)= 0.27773E+02
rms(prec ) = 0.54740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0439
0.5490 0.1373 0.0906 0.0310 0.0310 0.0807 0.0736 0.0736 0.0624 0.0624
0.0702 0.0642 0.0616 0.0304 0.0549 0.0385 0.0385 0.0464 0.0464 0.0443
0.0474 0.0487 0.0016 0.0016 0.0013 0.0013 0.0013 0.0013 0.0011 0.0011
0.0012 0.0012 0.0008 0.0008 0.0004 0.0004 0.0004 0.0004 0.0002 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.81858646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1964.91968379
PAW double counting = 188055.33209377 -194379.23318231
entropy T*S EENTRO = -0.17048880
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.7991017E+09 (-0.1638724E+10)
number of electron 1642.4590377 magnetization
augmentation part 511.0544173 magnetization
Broyden mixing:
rms(total) = 0.28582E+02 rms(broyden)= 0.28580E+02
rms(prec ) = 0.54827E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0429
0.5490 0.1371 0.0906 0.0310 0.0310 0.0807 0.0738 0.0738 0.0624 0.0624
0.0702 0.0642 0.0616 0.0304 0.0549 0.0384 0.0384 0.0464 0.0464 0.0443
0.0473 0.0487 0.0018 0.0018 0.0013 0.0017 0.0017 0.0018 0.0015 0.0015
0.0011 0.0011 0.0010 0.0008 0.0008 0.0004 0.0004 0.0004 0.0004 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.66979837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1900.06068532
PAW double counting = 188049.07767685 -194372.94016378
entropy T*S EENTRO = -0.12330929
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) :-0.1045349E+10 (-0.2579862E+10)
number of electron 1701.7290829 magnetization
augmentation part 519.4205471 magnetization
Broyden mixing:
rms(total) = 0.31398E+02 rms(broyden)= 0.31379E+02
rms(prec ) = 0.58775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0420
0.5506 0.1371 0.0906 0.0311 0.0311 0.0807 0.0737 0.0737 0.0626 0.0626
0.0701 0.0642 0.0616 0.0302 0.0549 0.0384 0.0384 0.0462 0.0462 0.0442
0.0473 0.0487 0.0024 0.0024 0.0015 0.0018 0.0018 0.0016 0.0016 0.0015
0.0015 0.0011 0.0011 0.0009 0.0008 0.0008 0.0004 0.0004 0.0003 0.0003
0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.36208783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1851.35919042
PAW double counting = 188041.37180097 -194365.05541834
entropy T*S EENTRO = -0.13978815
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.2644929E+09 (-0.2421257E+10)
number of electron 1702.6704106 magnetization
augmentation part 522.6644046 magnetization
Broyden mixing:
rms(total) = 0.29683E+02 rms(broyden)= 0.29683E+02
rms(prec ) = 0.56812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0411
0.5510 0.1372 0.0906 0.0311 0.0311 0.0807 0.0737 0.0737 0.0625 0.0625
0.0701 0.0642 0.0616 0.0301 0.0549 0.0384 0.0384 0.0462 0.0462 0.0442
0.0473 0.0487 0.0024 0.0024 0.0019 0.0019 0.0014 0.0018 0.0018 0.0015
0.0015 0.0011 0.0011 0.0009 0.0007 0.0007 0.0006 0.0005 0.0005 0.0003
0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.20997324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2026.19377110
PAW double counting = 188036.98668884 -194360.57040446
entropy T*S EENTRO = -0.18830418
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) : 0.1659764E+10 (-0.7587105E+09)
number of electron 1695.1297432 magnetization
augmentation part 502.1697724 magnetization
Broyden mixing:
rms(total) = 0.30034E+02 rms(broyden)= 0.30033E+02
rms(prec ) = 0.59464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0311
0.3609 0.0820 0.0820 0.0331 0.0331 0.0736 0.0668 0.0668 0.0600 0.0554
0.0554 0.0290 0.0347 0.0472 0.0472 0.0453 0.0481 0.0022 0.0022 0.0018
0.0018 0.0018 0.0018 0.0015 0.0015 0.0015 0.0010 0.0010 0.0010 0.0007
0.0007 0.0006 0.0006 0.0006 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.19242917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2029.16359645
PAW double counting = 188036.47282344 -194360.08200021
entropy T*S EENTRO = -0.14138162
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 5840
total energy-change (2. order) :-0.1258497E+10 (-0.2015238E+10)
number of electron 1703.1965240 magnetization
augmentation part 505.7372465 magnetization
Broyden mixing:
rms(total) = 0.32696E+02 rms(broyden)= 0.32696E+02
rms(prec ) = 0.61050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0304
0.3610 0.0820 0.0820 0.0331 0.0331 0.0736 0.0668 0.0668 0.0600 0.0554
0.0554 0.0290 0.0347 0.0473 0.0473 0.0454 0.0480 0.0022 0.0022 0.0019
0.0019 0.0018 0.0018 0.0016 0.0016 0.0015 0.0009 0.0010 0.0010 0.0006
0.0006 0.0006 0.0006 0.0006 0.0004 0.0004 0.0003 0.0002 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.32316871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2006.49924097
PAW double counting = 188034.74807477 -194358.28524609
entropy T*S EENTRO = -0.06885546
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.6833989E+09 (-0.1336538E+10)
number of electron 1707.3442935 magnetization
augmentation part 518.6147656 magnetization
Broyden mixing:
rms(total) = 0.30400E+02 rms(broyden)= 0.30400E+02
rms(prec ) = 0.58089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0297
0.3614 0.0820 0.0820 0.0331 0.0331 0.0736 0.0667 0.0667 0.0600 0.0554
0.0554 0.0290 0.0347 0.0473 0.0473 0.0453 0.0480 0.0022 0.0022 0.0018
0.0018 0.0019 0.0019 0.0015 0.0015 0.0015 0.0011 0.0011 0.0010 0.0008
0.0008 0.0007 0.0007 0.0003 0.0003 0.0003 0.0005 0.0003 0.0003 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.30374139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2030.81625433
PAW double counting = 188034.29646196 -194357.82738153
entropy T*S EENTRO = -0.17655715
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.2511971E+09 (-0.1082641E+10)
number of electron 1701.1415957 magnetization
augmentation part 515.6371634 magnetization
Broyden mixing:
rms(total) = 0.29480E+02 rms(broyden)= 0.29480E+02
rms(prec ) = 0.57663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0290
0.3616 0.0820 0.0820 0.0331 0.0331 0.0736 0.0667 0.0667 0.0600 0.0554
0.0554 0.0290 0.0347 0.0473 0.0473 0.0453 0.0480 0.0022 0.0022 0.0019
0.0019 0.0019 0.0019 0.0015 0.0015 0.0015 0.0011 0.0011 0.0009 0.0009
0.0010 0.0010 0.0008 0.0008 0.0003 0.0002 0.0002 0.0003 0.0003 0.0000
0.0004 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.09081767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2043.35947020
PAW double counting = 188028.56253482 -194352.11566230
entropy T*S EENTRO = -0.17335535
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) : 0.3642493E+09 (-0.7211296E+09)
number of electron 1665.8370082 magnetization
augmentation part 493.6759355 magnetization
Broyden mixing:
rms(total) = 0.29096E+02 rms(broyden)= 0.29088E+02
rms(prec ) = 0.58518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0284
0.3619 0.0823 0.0816 0.0331 0.0331 0.0736 0.0666 0.0666 0.0600 0.0555
0.0555 0.0288 0.0347 0.0473 0.0473 0.0453 0.0481 0.0020 0.0020 0.0019
0.0019 0.0019 0.0019 0.0018 0.0016 0.0016 0.0015 0.0015 0.0015 0.0013
0.0013 0.0010 0.0011 0.0008 0.0008 0.0003 0.0003 0.0003 0.0004 0.0004
0.0003 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.22047468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2024.49814188
PAW double counting = 188029.83913628 -194353.38134770
entropy T*S EENTRO = -0.09119169
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.2369805E+10 (-0.3088900E+10)
number of electron 1677.1263543 magnetization
augmentation part 512.8898206 magnetization
Broyden mixing:
rms(total) = 0.31556E+02 rms(broyden)= 0.31555E+02
rms(prec ) = 0.58077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0180
0.1231 0.0730 0.0716 0.0610 0.0610 0.0315 0.0315 0.0319 0.0442 0.0474
0.0549 0.0538 0.0025 0.0025 0.0022 0.0022 0.0019 0.0019 0.0015 0.0015
0.0014 0.0019 0.0017 0.0017 0.0015 0.0015 0.0010 0.0010 0.0010 0.0008
0.0008 0.0005 0.0005 0.0003 0.0003 0.0002 0.0003 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.21631369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1919.43776773
PAW double counting = 188019.39180548 -194342.71887926
entropy T*S EENTRO = -0.04156910
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.2734901E+10 (-0.1936004E+09)
number of electron 1694.3327480 magnetization
augmentation part 501.2329174 magnetization
Broyden mixing:
rms(total) = 0.29961E+02 rms(broyden)= 0.29959E+02
rms(prec ) = 0.60272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0176
0.1230 0.0730 0.0717 0.0610 0.0610 0.0549 0.0538 0.0474 0.0442 0.0316
0.0316 0.0318 0.0028 0.0028 0.0024 0.0024 0.0018 0.0018 0.0018 0.0018
0.0019 0.0019 0.0018 0.0018 0.0018 0.0015 0.0015 0.0011 0.0011 0.0011
0.0008 0.0008 0.0004 0.0004 0.0004 0.0004 0.0002 0.0003 0.0001 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.00777272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1952.62157985
PAW double counting = 188017.44681920 -194340.72269791
entropy T*S EENTRO = -0.17030413
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.2481250E+09 (-0.1080517E+09)
number of electron 1622.3895373 magnetization
augmentation part 474.7846917 magnetization
Broyden mixing:
rms(total) = 0.29408E+02 rms(broyden)= 0.29378E+02
rms(prec ) = 0.58984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0173
0.1226 0.0730 0.0716 0.0610 0.0610 0.0547 0.0540 0.0475 0.0444 0.0316
0.0316 0.0320 0.0034 0.0034 0.0034 0.0025 0.0025 0.0026 0.0026 0.0016
0.0016 0.0019 0.0019 0.0020 0.0020 0.0017 0.0014 0.0014 0.0012 0.0012
0.0011 0.0008 0.0008 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122384.14920930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2003.95985236
PAW double counting = 188028.47061083 -194351.74279545
entropy T*S EENTRO = 0.27042780
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 5320
total energy-change (2. order) :-0.2098546E+10 (-0.2131292E+10)
number of electron 1670.6153692 magnetization
augmentation part 489.2178582 magnetization
Broyden mixing:
rms(total) = 0.33712E+02 rms(broyden)= 0.33701E+02
rms(prec ) = 0.62801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0170
0.1226 0.0730 0.0716 0.0610 0.0610 0.0546 0.0540 0.0475 0.0444 0.0316
0.0316 0.0320 0.0040 0.0036 0.0036 0.0024 0.0024 0.0026 0.0026 0.0016
0.0016 0.0019 0.0019 0.0019 0.0019 0.0014 0.0014 0.0016 0.0014 0.0014
0.0012 0.0008 0.0008 0.0005 0.0005 0.0003 0.0003 0.0004 0.0004 0.0003
0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.26397421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1794.37523303
PAW double counting = 188004.00557297 -194326.72333650
entropy T*S EENTRO = 0.26087331
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) :-0.5216258E+09 (-0.2726750E+10)
number of electron 1685.5063515 magnetization
augmentation part 519.3246328 magnetization
Broyden mixing:
rms(total) = 0.31109E+02 rms(broyden)= 0.31107E+02
rms(prec ) = 0.57193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0167
0.1227 0.0730 0.0716 0.0611 0.0611 0.0547 0.0539 0.0475 0.0443 0.0316
0.0316 0.0321 0.0039 0.0039 0.0038 0.0038 0.0024 0.0024 0.0019 0.0017
0.0017 0.0019 0.0019 0.0021 0.0021 0.0020 0.0020 0.0016 0.0015 0.0015
0.0011 0.0011 0.0011 0.0008 0.0008 0.0002 0.0003 0.0003 0.0005 0.0005
0.0003 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.46626448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1933.47523953
PAW double counting = 188010.13472763 -194332.88404296
entropy T*S EENTRO = -0.10739998
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) : 0.1626300E+10 (-0.1101877E+10)
number of electron 1681.0801315 magnetization
augmentation part 500.7819370 magnetization
Broyden mixing:
rms(total) = 0.29129E+02 rms(broyden)= 0.29129E+02
rms(prec ) = 0.58322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0110
0.0897 0.0726 0.0573 0.0563 0.0472 0.0353 0.0267 0.0054 0.0054 0.0039
0.0039 0.0023 0.0025 0.0025 0.0023 0.0023 0.0022 0.0022 0.0017 0.0017
0.0017 0.0015 0.0015 0.0013 0.0013 0.0013 0.0013 0.0010 0.0008 0.0008
0.0004 0.0004 0.0005 0.0005 0.0003 0.0003 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122382.90961693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1977.66315237
PAW double counting = 188000.99060282 -194323.85740918
entropy T*S EENTRO = -0.13474334
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.2373248E+09 (-0.1338888E+10)
number of electron 1651.9007338 magnetization
augmentation part 476.5264065 magnetization
Broyden mixing:
rms(total) = 0.30742E+02 rms(broyden)= 0.30738E+02
rms(prec ) = 0.61032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0111
0.0898 0.0726 0.0572 0.0564 0.0472 0.0353 0.0267 0.0079 0.0065 0.0065
0.0045 0.0045 0.0038 0.0038 0.0032 0.0023 0.0023 0.0020 0.0020 0.0016
0.0016 0.0020 0.0020 0.0019 0.0016 0.0014 0.0014 0.0011 0.0011 0.0010
0.0008 0.0008 0.0004 0.0004 0.0004 0.0004 0.0002 0.0003 0.0000 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.85402991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1964.70193806
PAW double counting = 187987.19711777 -194309.97395300
entropy T*S EENTRO = 0.21590892
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.3969980E+09 (-0.1735746E+10)
number of electron 1685.1612449 magnetization
augmentation part 500.5061793 magnetization
Broyden mixing:
rms(total) = 0.31700E+02 rms(broyden)= 0.31694E+02
rms(prec ) = 0.60196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0109
0.0898 0.0726 0.0573 0.0563 0.0472 0.0353 0.0267 0.0079 0.0067 0.0067
0.0045 0.0045 0.0038 0.0038 0.0023 0.0023 0.0031 0.0017 0.0017 0.0019
0.0019 0.0019 0.0019 0.0019 0.0017 0.0014 0.0014 0.0011 0.0011 0.0008
0.0008 0.0009 0.0007 0.0004 0.0004 0.0004 0.0004 0.0003 0.0002 0.0002
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.99326476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1878.94173458
PAW double counting = 187989.36828694 -194312.08511304
entropy T*S EENTRO = -0.00388393
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 5656
total energy-change (2. order) :-0.5859151E+10 (-0.7594214E+10)
number of electron 1744.5223098 magnetization
augmentation part 546.3906727 magnetization
Broyden mixing:
rms(total) = 0.35139E+02 rms(broyden)= 0.35122E+02
rms(prec ) = 0.58935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0106
0.0898 0.0726 0.0573 0.0563 0.0472 0.0353 0.0267 0.0068 0.0065 0.0065
0.0045 0.0045 0.0038 0.0038 0.0032 0.0032 0.0021 0.0021 0.0019 0.0019
0.0019 0.0019 0.0019 0.0017 0.0015 0.0015 0.0012 0.0012 0.0010 0.0010
0.0010 0.0008 0.0008 0.0007 0.0007 0.0004 0.0004 0.0003 0.0002 0.0002
0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.98216910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.69913851
PAW double counting = 187989.69580737 -194312.45875032
entropy T*S EENTRO = -0.17170874
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) : 0.3822810E+10 (-0.3770811E+10)
number of electron 1736.4158255 magnetization
augmentation part 531.0561502 magnetization
Broyden mixing:
rms(total) = 0.28613E+02 rms(broyden)= 0.28612E+02
rms(prec ) = 0.56212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0106
0.0897 0.0726 0.0572 0.0564 0.0472 0.0353 0.0267 0.0074 0.0074 0.0066
0.0066 0.0047 0.0047 0.0039 0.0039 0.0031 0.0017 0.0017 0.0015 0.0015
0.0017 0.0017 0.0018 0.0018 0.0015 0.0015 0.0019 0.0019 0.0019 0.0019
0.0017 0.0010 0.0008 0.0008 0.0005 0.0005 0.0004 0.0004 0.0002 0.0004
0.0003 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.98008101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2158.05520536
PAW double counting = 187992.97477915 -194316.16126011
entropy T*S EENTRO = -0.23339172
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.1956818E+10 (-0.1815169E+10)
number of electron 1699.4591613 magnetization
augmentation part 498.7742542 magnetization
Broyden mixing:
rms(total) = 0.30258E+02 rms(broyden)= 0.30250E+02
rms(prec ) = 0.59576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0045
0.0517 0.0392 0.0097 0.0064 0.0064 0.0055 0.0055 0.0050 0.0050 0.0038
0.0038 0.0023 0.0023 0.0029 0.0029 0.0020 0.0020 0.0024 0.0024 0.0016
0.0016 0.0024 0.0017 0.0016 0.0015 0.0015 0.0011 0.0011 0.0009 0.0008
0.0008 0.0005 0.0005 0.0004 0.0004 0.0003 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.60100773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2132.88858883
PAW double counting = 187998.04612734 -194321.85914004
entropy T*S EENTRO = -0.09808268
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) : 0.6259300E+09 (-0.1186135E+10)
number of electron 1695.3341392 magnetization
augmentation part 513.7839344 magnetization
Broyden mixing:
rms(total) = 0.30427E+02 rms(broyden)= 0.30427E+02
rms(prec ) = 0.57939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0046
0.0517 0.0393 0.0105 0.0086 0.0086 0.0058 0.0058 0.0051 0.0037 0.0037
0.0036 0.0036 0.0033 0.0033 0.0033 0.0026 0.0019 0.0019 0.0019 0.0019
0.0018 0.0018 0.0019 0.0017 0.0014 0.0014 0.0013 0.0013 0.0010 0.0008
0.0008 0.0007 0.0007 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.84258272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2019.69806761
PAW double counting = 187998.67721197 -194322.45082237
entropy T*S EENTRO = -0.11804870
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 5872
total energy-change (2. order) :-0.1225377E+10 (-0.2398113E+10)
number of electron 1682.0748354 magnetization
augmentation part 521.1699619 magnetization
Broyden mixing:
rms(total) = 0.28733E+02 rms(broyden)= 0.28732E+02
rms(prec ) = 0.55281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0049
0.0517 0.0393 0.0109 0.0109 0.0094 0.0094 0.0058 0.0058 0.0049 0.0049
0.0041 0.0041 0.0035 0.0035 0.0033 0.0033 0.0021 0.0021 0.0020 0.0020
0.0016 0.0016 0.0020 0.0020 0.0018 0.0017 0.0014 0.0014 0.0011 0.0011
0.0010 0.0008 0.0008 0.0004 0.0004 0.0002 0.0004 0.0004 0.0003 0.0000
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122383.59446677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2007.15093360
PAW double counting = 188000.38267752 -194324.18800857
entropy T*S EENTRO = -0.18650376
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.2135329E+10 (-0.2794934E+09)
number of electron 1667.9040272 magnetization
augmentation part 491.6909894 magnetization
Broyden mixing:
rms(total) = 0.29416E+02 rms(broyden)= 0.29415E+02
rms(prec ) = 0.59291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0049
0.0517 0.0393 0.0144 0.0110 0.0110 0.0074 0.0074 0.0058 0.0058 0.0044
0.0044 0.0033 0.0033 0.0037 0.0037 0.0035 0.0024 0.0024 0.0020 0.0020
0.0022 0.0022 0.0019 0.0016 0.0016 0.0016 0.0013 0.0013 0.0011 0.0011
0.0009 0.0009 0.0009 0.0008 0.0008 0.0003 0.0004 0.0004 0.0003 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122382.47920306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1967.39552527
PAW double counting = 187986.35325166 -194310.14839524
entropy T*S EENTRO = -0.08061652
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) :-0.2278181E+10 (-0.2553186E+10)
number of electron 1671.7582073 magnetization
augmentation part 496.4534831 magnetization
Broyden mixing:
rms(total) = 0.33213E+02 rms(broyden)= 0.33213E+02
rms(prec ) = 0.60893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0050
0.0517 0.0393 0.0140 0.0106 0.0106 0.0072 0.0072 0.0064 0.0064 0.0058
0.0058 0.0045 0.0045 0.0039 0.0039 0.0036 0.0033 0.0033 0.0025 0.0025
0.0017 0.0017 0.0020 0.0020 0.0020 0.0020 0.0018 0.0016 0.0014 0.0014
0.0011 0.0011 0.0010 0.0008 0.0008 0.0004 0.0004 0.0002 0.0004 0.0004
0.0003 0.0000 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122382.65050936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1925.58816411
PAW double counting = 187965.26748190 -194288.64164552
entropy T*S EENTRO = 0.08645150
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) : 0.1750116E+10 (-0.8069930E+09)
number of electron 1691.6853774 magnetization
augmentation part 506.8719731 magnetization
Broyden mixing:
rms(total) = 0.29958E+02 rms(broyden)= 0.29955E+02
rms(prec ) = 0.58982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0033
0.0138 0.0138 0.0099 0.0099 0.0079 0.0079 0.0058 0.0058 0.0047 0.0047
0.0047 0.0047 0.0036 0.0036 0.0037 0.0019 0.0023 0.0023 0.0019 0.0019
0.0016 0.0016 0.0019 0.0019 0.0014 0.0014 0.0011 0.0011 0.0009 0.0009
0.0006 0.0006 0.0005 0.0005 0.0001 0.0001 0.0001 0.0000 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122382.71958035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1936.83102088
PAW double counting = 187967.37817611 -194290.65901149
entropy T*S EENTRO = -0.12053574
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.3526968E+09 (-0.1160523E+10)
number of electron 1707.1934881 magnetization
augmentation part 507.0393138 magnetization
Broyden mixing:
rms(total) = 0.32186E+02 rms(broyden)= 0.32184E+02
rms(prec ) = 0.62271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0056
0.0960 0.0134 0.0134 0.0103 0.0103 0.0081 0.0081 0.0051 0.0051 0.0056
0.0056 0.0046 0.0046 0.0036 0.0036 0.0036 0.0019 0.0016 0.0016 0.0023
0.0023 0.0019 0.0019 0.0014 0.0014 0.0019 0.0018 0.0011 0.0011 0.0008
0.0008 0.0006 0.0006 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0002
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122190.67029264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1993.04160272
PAW double counting = 188882.38293510 -195208.11634133
entropy T*S EENTRO = -0.15669093
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) :-0.1362616E+10 (-0.2522251E+10)
number of electron 1683.0415578 magnetization
augmentation part 509.5244196 magnetization
Broyden mixing:
rms(total) = 0.31273E+02 rms(broyden)= 0.31269E+02
rms(prec ) = 0.60040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0108
0.2885 0.0349 0.0130 0.0130 0.0099 0.0099 0.0078 0.0078 0.0057 0.0057
0.0053 0.0053 0.0046 0.0046 0.0037 0.0037 0.0036 0.0019 0.0023 0.0023
0.0019 0.0019 0.0016 0.0016 0.0014 0.0014 0.0020 0.0018 0.0011 0.0011
0.0009 0.0009 0.0005 0.0005 0.0006 0.0006 0.0001 0.0002 0.0002 0.0000
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122190.28251771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2040.14192951
PAW double counting = 189000.63947491 -195331.11820625
entropy T*S EENTRO = -0.06055859
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 5656
total energy-change (2. order) : 0.1808742E+10 (-0.7137450E+09)
number of electron 1683.3946475 magnetization
augmentation part 499.4581114 magnetization
Broyden mixing:
rms(total) = 0.30661E+02 rms(broyden)= 0.30661E+02
rms(prec ) = 0.61387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0217
0.6805 0.0888 0.0296 0.0140 0.0140 0.0102 0.0102 0.0080 0.0080 0.0058
0.0058 0.0046 0.0046 0.0047 0.0047 0.0037 0.0037 0.0036 0.0019 0.0017
0.0017 0.0023 0.0023 0.0019 0.0019 0.0014 0.0014 0.0019 0.0019 0.0011
0.0011 0.0009 0.0009 0.0006 0.0006 0.0005 0.0005 0.0004 0.0002 0.0002
0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122171.77234181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1967.00202770
PAW double counting = 189060.23710465 -195396.38570545
entropy T*S EENTRO = -0.00953075
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.2984448E+10 (-0.3627397E+10)
number of electron 1706.6408619 magnetization
augmentation part 505.9214493 magnetization
Broyden mixing:
rms(total) = 0.34065E+02 rms(broyden)= 0.34062E+02
rms(prec ) = 0.62547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0304
1.0001 0.1219 0.0557 0.0291 0.0130 0.0130 0.0098 0.0098 0.0079 0.0079
0.0052 0.0052 0.0057 0.0057 0.0046 0.0046 0.0037 0.0037 0.0036 0.0019
0.0017 0.0017 0.0023 0.0023 0.0019 0.0019 0.0014 0.0014 0.0020 0.0018
0.0011 0.0011 0.0009 0.0009 0.0007 0.0007 0.0005 0.0005 0.0004 0.0002
0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122101.22346276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1967.30580763
PAW double counting = 189263.69721363 -195613.17807642
entropy T*S EENTRO = -0.05476180
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.2589731E+09 (-0.3957705E+10)
number of electron 1689.1996235 magnetization
augmentation part 519.3866980 magnetization
Broyden mixing:
rms(total) = 0.31598E+02 rms(broyden)= 0.31596E+02
rms(prec ) = 0.57182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0404
1.1317 0.1736 0.0934 0.0503 0.0290 0.0171 0.0171 0.0112 0.0112 0.0078
0.0078 0.0060 0.0060 0.0053 0.0053 0.0044 0.0044 0.0033 0.0033 0.0033
0.0018 0.0018 0.0023 0.0023 0.0013 0.0017 0.0017 0.0017 0.0017 0.0008
0.0008 0.0008 0.0008 0.0012 0.0012 0.0007 0.0003 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122057.27274437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2036.77779918
PAW double counting = 189461.75299700 -195823.66956872
entropy T*S EENTRO = -0.07020881
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 6120
total energy-change (2. order) : 0.3957813E+10 (-0.4120891E+04)
number of electron 1704.4962718 magnetization
augmentation part 557.8828068 magnetization
Broyden mixing:
rms(total) = 0.34236E+02 rms(broyden)= 0.34233E+02
rms(prec ) = 0.49824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0451
1.1313 0.2372 0.1714 0.0933 0.0503 0.0290 0.0170 0.0170 0.0114 0.0114
0.0075 0.0075 0.0054 0.0054 0.0054 0.0054 0.0044 0.0044 0.0032 0.0032
0.0018 0.0018 0.0033 0.0013 0.0023 0.0023 0.0009 0.0009 0.0008 0.0008
0.0017 0.0017 0.0016 0.0016 0.0011 0.0011 0.0007 0.0002 0.0003 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119594.49476329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1945.22620290
PAW double counting = 173827.30700266 -179937.82574943
entropy T*S EENTRO = -0.05559861
eigenvalues EBANDS = -482657.37364183
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492809.25034994 eV
energy without entropy = -492809.19475134 energy(sigma->0) = -492809.23181708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) :-0.2138576E+09 (-0.1006328E+09)
number of electron 1628.0633369 magnetization
augmentation part 554.1469190 magnetization
Broyden mixing:
rms(total) = 0.33677E+02 rms(broyden)= 0.33646E+02
rms(prec ) = 0.52178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0484
1.1269 0.2392 0.1790 0.1790 0.0918 0.0501 0.0290 0.0175 0.0175 0.0114
0.0114 0.0083 0.0083 0.0054 0.0054 0.0054 0.0054 0.0038 0.0038 0.0034
0.0034 0.0033 0.0019 0.0019 0.0021 0.0021 0.0018 0.0018 0.0017 0.0017
0.0012 0.0008 0.0008 0.0009 0.0009 0.0011 0.0011 0.0009 0.0002 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120386.50452380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1994.32435232
PAW double counting = 172408.94503966 -178494.46689775
entropy T*S EENTRO = -0.02853994
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.3694574E+09 (-0.4796454E+09)
number of electron 1657.4897563 magnetization
augmentation part 532.0355800 magnetization
Broyden mixing:
rms(total) = 0.42204E+02 rms(broyden)= 0.42199E+02
rms(prec ) = 0.64966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0497
1.1180 0.2360 0.2360 0.1704 0.0920 0.0697 0.0498 0.0290 0.0168 0.0168
0.0114 0.0114 0.0083 0.0083 0.0054 0.0054 0.0054 0.0054 0.0039 0.0039
0.0031 0.0031 0.0032 0.0019 0.0019 0.0021 0.0021 0.0017 0.0017 0.0017
0.0017 0.0013 0.0013 0.0012 0.0008 0.0008 0.0008 0.0008 0.0008 0.0002
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120613.31498243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1767.10334598
PAW double counting = 171936.33577625 -178002.06507504
entropy T*S EENTRO = -0.04451117
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) : 0.2877483E+09 (-0.2957709E+09)
number of electron 1635.4676295 magnetization
augmentation part 540.8557133 magnetization
Broyden mixing:
rms(total) = 0.34469E+02 rms(broyden)= 0.34466E+02
rms(prec ) = 0.53101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0515
1.1175 0.2312 0.2312 0.1617 0.1082 0.1082 0.0910 0.0506 0.0290 0.0172
0.0172 0.0115 0.0115 0.0085 0.0085 0.0053 0.0053 0.0054 0.0054 0.0046
0.0046 0.0033 0.0033 0.0032 0.0020 0.0020 0.0020 0.0020 0.0019 0.0019
0.0017 0.0017 0.0011 0.0009 0.0009 0.0009 0.0009 0.0011 0.0011 0.0008
0.0002 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120592.53020952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1852.48913189
PAW double counting = 171263.53627888 -177314.67314222
entropy T*S EENTRO = -0.01622726
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 7120
total energy-change (2. order) :-0.4992578E+10 (-0.5278456E+10)
number of electron 1723.8946775 magnetization
augmentation part 559.1553736 magnetization
Broyden mixing:
rms(total) = 0.38430E+02 rms(broyden)= 0.38394E+02
rms(prec ) = 0.57731E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0608
1.1065 0.2656 0.2656 0.1820 0.1319 0.1319 0.0915 0.0555 0.0505 0.0288
0.0139 0.0139 0.0118 0.0118 0.0089 0.0089 0.0055 0.0055 0.0052 0.0052
0.0038 0.0038 0.0031 0.0031 0.0029 0.0011 0.0011 0.0015 0.0015 0.0008
0.0017 0.0017 0.0013 0.0013 0.0010 0.0010 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120602.33540971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1789.13213406
PAW double counting = 170877.78689472 -176918.13773490
entropy T*S EENTRO = -0.07601320
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.4124846E+10 (-0.1163336E+10)
number of electron 1608.9470876 magnetization
augmentation part 507.3679420 magnetization
Broyden mixing:
rms(total) = 0.32477E+02 rms(broyden)= 0.32406E+02
rms(prec ) = 0.51646E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0645
1.1014 0.2554 0.2554 0.2131 0.1807 0.1443 0.1443 0.0919 0.0566 0.0499
0.0288 0.0150 0.0130 0.0119 0.0119 0.0088 0.0088 0.0054 0.0054 0.0052
0.0052 0.0032 0.0032 0.0037 0.0037 0.0029 0.0013 0.0013 0.0014 0.0014
0.0008 0.0017 0.0017 0.0013 0.0013 0.0012 0.0008 0.0001 0.0000 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120286.79556732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2044.72290948
PAW double counting = 169274.78291878 -175310.49764854
entropy T*S EENTRO = -0.04624949
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.6873312E+09 (-0.1850362E+10)
number of electron 1564.7093560 magnetization
augmentation part 439.0603417 magnetization
Broyden mixing:
rms(total) = 0.37704E+02 rms(broyden)= 0.37694E+02
rms(prec ) = 0.60924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0644
1.1013 0.2332 0.2332 0.1775 0.1775 0.1666 0.1338 0.1338 0.0911 0.0567
0.0499 0.0288 0.0151 0.0127 0.0118 0.0118 0.0088 0.0088 0.0055 0.0055
0.0052 0.0052 0.0036 0.0036 0.0028 0.0028 0.0029 0.0016 0.0016 0.0012
0.0012 0.0018 0.0018 0.0014 0.0014 0.0008 0.0010 0.0010 0.0002 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120287.42876633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1704.98912499
PAW double counting = 168882.49299422 -174911.12347044
entropy T*S EENTRO = 0.00618318
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.1699824E+09 (-0.1680476E+10)
number of electron 1514.3449212 magnetization
augmentation part 300.2684197 magnetization
Broyden mixing:
rms(total) = 0.52171E+02 rms(broyden)= 0.52159E+02
rms(prec ) = 0.87985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0644
1.1122 0.2449 0.2449 0.1737 0.1737 0.1657 0.1397 0.1397 0.0911 0.0576
0.0499 0.0266 0.0289 0.0183 0.0122 0.0122 0.0088 0.0088 0.0068 0.0053
0.0053 0.0052 0.0052 0.0042 0.0042 0.0032 0.0032 0.0029 0.0013 0.0013
0.0013 0.0013 0.0018 0.0018 0.0017 0.0014 0.0014 0.0009 0.0001 0.0001
0.0000 0.0002 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120300.84805482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1584.28477141
PAW double counting = 168459.94050734 -174471.50531811
entropy T*S EENTRO = 0.00884970
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) :-0.5185300E+09 (-0.2198352E+10)
number of electron 1485.2999724 magnetization
augmentation part -16.2368193 magnetization
Broyden mixing:
rms(total) = 0.10132E+03 rms(broyden)= 0.10130E+03
rms(prec ) = 0.16907E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0633
1.1135 0.2466 0.2466 0.1586 0.1586 0.1611 0.1517 0.1517 0.0910 0.0574
0.0500 0.0390 0.0289 0.0143 0.0143 0.0121 0.0121 0.0086 0.0086 0.0058
0.0058 0.0058 0.0053 0.0053 0.0025 0.0025 0.0034 0.0034 0.0020 0.0020
0.0027 0.0024 0.0024 0.0013 0.0013 0.0014 0.0012 0.0011 0.0008 0.0008
0.0001 0.0001 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120330.65033728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1453.93053533
PAW double counting = 168784.14193010 -174804.47982969
entropy T*S EENTRO = -0.01499866
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.3105622E+09 (-0.2509792E+10)
number of electron 1535.1186429 magnetization
augmentation part -131.8647600 magnetization
Broyden mixing:
rms(total) = 0.11988E+03 rms(broyden)= 0.11988E+03
rms(prec ) = 0.20029E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0691
1.0751 0.2323 0.2323 0.2013 0.2013 0.1426 0.1426 0.1213 0.0924 0.0567
0.0500 0.0367 0.0289 0.0178 0.0178 0.0135 0.0135 0.0107 0.0107 0.0099
0.0099 0.0058 0.0058 0.0053 0.0048 0.0048 0.0045 0.0026 0.0026 0.0020
0.0020 0.0010 0.0010 0.0010 0.0010 0.0011 0.0011 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120338.83857516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1387.93612851
PAW double counting = 168741.02794541 -174763.06443405
entropy T*S EENTRO = 0.03552371
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) :-0.8578995E+10 (-0.1106336E+11)
number of electron 1419.6397897 magnetization
augmentation part -143.6930136 magnetization
Broyden mixing:
rms(total) = 0.11854E+03 rms(broyden)= 0.11852E+03
rms(prec ) = 0.20004E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0684
1.0754 0.2258 0.2258 0.2179 0.1844 0.1431 0.1431 0.1252 0.0908 0.0571
0.0500 0.0367 0.0347 0.0288 0.0255 0.0255 0.0137 0.0137 0.0109 0.0109
0.0096 0.0096 0.0057 0.0057 0.0048 0.0048 0.0049 0.0049 0.0025 0.0025
0.0021 0.0021 0.0010 0.0010 0.0010 0.0010 0.0007 0.0007 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120026.69509613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1506.99307995
PAW double counting = 167840.05276314 -173803.11175400
entropy T*S EENTRO = 0.00730612
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.7373747E+10 (-0.3681164E+10)
number of electron 1253.9741383 magnetization
augmentation part -137.3227994 magnetization
Broyden mixing:
rms(total) = 0.11073E+03 rms(broyden)= 0.11069E+03
rms(prec ) = 0.18450E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0680
1.0754 0.2220 0.2220 0.1837 0.1837 0.1585 0.1585 0.1179 0.0915 0.0517
0.0517 0.0565 0.0500 0.0356 0.0289 0.0252 0.0252 0.0137 0.0137 0.0110
0.0110 0.0096 0.0096 0.0057 0.0057 0.0048 0.0048 0.0049 0.0049 0.0025
0.0025 0.0010 0.0010 0.0021 0.0021 0.0003 0.0000 0.0011 0.0011 0.0008
0.0008 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120068.02141158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1227.95099262
PAW double counting = 167711.08143932 -173690.61582920
entropy T*S EENTRO = 0.22891653
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.1320208E+10 (-0.2314732E+10)
number of electron 1190.2767795 magnetization
augmentation part -142.4216909 magnetization
Broyden mixing:
rms(total) = 0.10440E+03 rms(broyden)= 0.10439E+03
rms(prec ) = 0.17790E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0686
1.0737 0.2209 0.2209 0.1875 0.1875 0.1545 0.1545 0.1205 0.0914 0.0758
0.0758 0.0560 0.0560 0.0503 0.0360 0.0289 0.0218 0.0218 0.0137 0.0137
0.0110 0.0110 0.0095 0.0095 0.0058 0.0058 0.0054 0.0048 0.0048 0.0043
0.0027 0.0027 0.0020 0.0020 0.0008 0.0008 0.0010 0.0010 0.0003 0.0001
0.0001 0.0013 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120026.82477267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 903.63183589
PAW double counting = 167510.42656948 -173488.67809052
entropy T*S EENTRO = 1.84131727
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) : 0.1300005E+10 (-0.9410127E+09)
number of electron 1102.4907308 magnetization
augmentation part -141.2516068 magnetization
Broyden mixing:
rms(total) = 0.10608E+03 rms(broyden)= 0.10606E+03
rms(prec ) = 0.17475E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0703
1.0831 0.2382 0.2382 0.1620 0.1620 0.1532 0.1532 0.1079 0.1079 0.1318
0.0922 0.0624 0.0624 0.0578 0.0496 0.0353 0.0289 0.0262 0.0262 0.0135
0.0135 0.0109 0.0109 0.0099 0.0099 0.0057 0.0057 0.0048 0.0048 0.0052
0.0045 0.0027 0.0027 0.0010 0.0010 0.0020 0.0020 0.0003 0.0000 0.0002
0.0009 0.0009 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119970.25193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 802.94022532
PAW double counting = 167358.68702932 -173332.59149844
entropy T*S EENTRO = 8.78856159
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) :-0.1271532E+10 (-0.2309236E+10)
number of electron 1136.4138944 magnetization
augmentation part -150.2409652 magnetization
Broyden mixing:
rms(total) = 0.10252E+03 rms(broyden)= 0.10252E+03
rms(prec ) = 0.17547E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0761
1.0838 0.2332 0.2332 0.1612 0.1612 0.1692 0.1359 0.1359 0.0923 0.0923
0.0900 0.0589 0.0506 0.0506 0.0497 0.0347 0.0300 0.0282 0.0223 0.0223
0.0125 0.0128 0.0128 0.0105 0.0105 0.0077 0.0077 0.0050 0.0050 0.0054
0.0025 0.0025 0.0039 0.0030 0.0030 0.0001 0.0001 0.0016 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119974.07248875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 683.10109024
PAW double counting = 167729.89352338 -173723.01722015
entropy T*S EENTRO = 10.01408762
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) : 0.2344475E+10 (-0.1835943E+07)
number of electron 1210.3346331 magnetization
augmentation part -167.9813474 magnetization
Broyden mixing:
rms(total) = 0.11655E+03 rms(broyden)= 0.11654E+03
rms(prec ) = 0.19465E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0790
1.0841 0.2295 0.2295 0.1783 0.1783 0.1735 0.1576 0.1576 0.1182 0.0917
0.0917 0.0901 0.0587 0.0476 0.0476 0.0490 0.0331 0.0274 0.0274 0.0298
0.0277 0.0135 0.0142 0.0142 0.0099 0.0099 0.0080 0.0080 0.0052 0.0052
0.0055 0.0037 0.0032 0.0032 0.0019 0.0019 0.0001 0.0001 0.0016 0.0009
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119855.63258161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.36747712
PAW double counting = 170132.82174724 -176205.89391321
entropy T*S EENTRO = 1.65908642
eigenvalues EBANDS = -22313204.98844161
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22324778.70042798 eV
energy without entropy =-22324780.35951440 energy(sigma->0) =-22324779.25345679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) :-0.2637071E+09 (-0.2577904E+09)
number of electron 1134.1032868 magnetization
augmentation part -152.1999266 magnetization
Broyden mixing:
rms(total) = 0.10757E+03 rms(broyden)= 0.10757E+03
rms(prec ) = 0.18097E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0817
1.0844 0.2540 0.2540 0.1881 0.1881 0.1667 0.1667 0.1382 0.1382 0.1172
0.0911 0.0911 0.0899 0.0589 0.0502 0.0502 0.0486 0.0320 0.0302 0.0302
0.0288 0.0211 0.0139 0.0147 0.0147 0.0094 0.0094 0.0083 0.0083 0.0052
0.0052 0.0054 0.0020 0.0020 0.0034 0.0034 0.0035 0.0001 0.0001 0.0017
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120178.62646949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 862.77571947
PAW double counting = 172624.04592087 -178795.04042406
entropy T*S EENTRO = 2.19656664
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) : 0.1095486E+09 (-0.2747682E+08)
number of electron 1030.0628587 magnetization
augmentation part -142.4702420 magnetization
Broyden mixing:
rms(total) = 0.99976E+02 rms(broyden)= 0.99957E+02
rms(prec ) = 0.16883E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0844
1.0846 0.2317 0.2317 0.1968 0.1968 0.1776 0.1776 0.1778 0.1541 0.1541
0.1110 0.0911 0.0911 0.0883 0.0580 0.0519 0.0519 0.0478 0.0311 0.0316
0.0316 0.0288 0.0156 0.0191 0.0148 0.0148 0.0097 0.0097 0.0082 0.0082
0.0052 0.0052 0.0054 0.0039 0.0039 0.0018 0.0018 0.0026 0.0001 0.0002
0.0016 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120271.77054677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.28709190
PAW double counting = 172899.21345261 -179062.04228361
entropy T*S EENTRO = 9.05577065
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) :-0.1579347E+10 (-0.1442811E+10)
number of electron 1148.8800706 magnetization
augmentation part -160.9771039 magnetization
Broyden mixing:
rms(total) = 0.10861E+03 rms(broyden)= 0.10859E+03
rms(prec ) = 0.18225E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0856
1.0843 0.2428 0.2428 0.2101 0.2101 0.1875 0.1875 0.1823 0.1779 0.1195
0.1195 0.0882 0.0882 0.0911 0.0635 0.0635 0.0490 0.0439 0.0439 0.0379
0.0379 0.0309 0.0280 0.0280 0.0143 0.0135 0.0135 0.0093 0.0093 0.0079
0.0079 0.0046 0.0046 0.0054 0.0025 0.0025 0.0037 0.0028 0.0028 0.0001
0.0001 0.0017 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120139.37894593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 623.77755715
PAW double counting = 172130.67115501 -178270.98114440
entropy T*S EENTRO = 10.32647850
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) : 0.1466610E+10 (-0.2482838E+09)
number of electron 1094.0667392 magnetization
augmentation part -154.2129178 magnetization
Broyden mixing:
rms(total) = 0.10550E+03 rms(broyden)= 0.10549E+03
rms(prec ) = 0.17736E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
1.0707 0.2419 0.2419 0.2165 0.2165 0.1889 0.1889 0.1755 0.1536 0.1220
0.1220 0.0730 0.0730 0.0845 0.0845 0.0908 0.0594 0.0556 0.0556 0.0487
0.0304 0.0284 0.0170 0.0218 0.0218 0.0170 0.0170 0.0137 0.0137 0.0082
0.0082 0.0052 0.0052 0.0052 0.0030 0.0030 0.0001 0.0003 0.0009 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120175.90752857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.71057303
PAW double counting = 172059.35365832 -178202.10545939
entropy T*S EENTRO = 10.30051248
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.2966542E+08 (-0.1862519E+09)
number of electron 1121.8641004 magnetization
augmentation part -156.2367897 magnetization
Broyden mixing:
rms(total) = 0.10511E+03 rms(broyden)= 0.10511E+03
rms(prec ) = 0.17768E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0966
1.0702 0.2136 0.2136 0.2370 0.2370 0.2131 0.1902 0.1902 0.1735 0.1288
0.1288 0.0770 0.0770 0.0904 0.0904 0.0915 0.0915 0.0316 0.0597 0.0554
0.0554 0.0489 0.0176 0.0188 0.0188 0.0285 0.0232 0.0232 0.0122 0.0122
0.0083 0.0083 0.0050 0.0050 0.0051 0.0031 0.0031 0.0001 0.0002 0.0008
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120130.43105195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 696.62756458
PAW double counting = 171281.46816668 -177364.15112233
entropy T*S EENTRO = 10.76765529
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) :-0.2094183E+10 (-0.2259559E+10)
number of electron 1071.8029484 magnetization
augmentation part -143.9187754 magnetization
Broyden mixing:
rms(total) = 0.97910E+02 rms(broyden)= 0.97906E+02
rms(prec ) = 0.16759E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0975
1.0677 0.2040 0.2040 0.2333 0.2333 0.1702 0.1702 0.1848 0.1578 0.1578
0.1413 0.1413 0.1126 0.1126 0.0834 0.0834 0.1001 0.0914 0.0590 0.0559
0.0559 0.0481 0.0272 0.0272 0.0208 0.0208 0.0285 0.0222 0.0222 0.0107
0.0107 0.0079 0.0079 0.0048 0.0048 0.0050 0.0029 0.0029 0.0001 0.0003
0.0009 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120147.14333222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 731.81231202
PAW double counting = 171574.84420695 -177664.64720808
entropy T*S EENTRO = 9.10634218
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.2728108E+10 (-0.4139466E+10)
number of electron 1134.3099358 magnetization
augmentation part -154.4773923 magnetization
Broyden mixing:
rms(total) = 0.10287E+03 rms(broyden)= 0.10286E+03
rms(prec ) = 0.17571E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0962
1.0688 0.2050 0.2050 0.2305 0.2305 0.1784 0.1784 0.1394 0.1394 0.1669
0.1572 0.1572 0.1313 0.1313 0.0883 0.0883 0.0921 0.0817 0.0349 0.0587
0.0554 0.0554 0.0477 0.0291 0.0291 0.0285 0.0161 0.0141 0.0141 0.0178
0.0178 0.0075 0.0075 0.0072 0.0072 0.0043 0.0043 0.0048 0.0035 0.0001
0.0002 0.0009 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120101.35144878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 669.82828176
PAW double counting = 171572.39754637 -177659.12144466
entropy T*S EENTRO = 10.75603382
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) :-0.4522466E+10 (-0.5163008E+10)
number of electron 1048.5119358 magnetization
augmentation part -135.9837554 magnetization
Broyden mixing:
rms(total) = 0.95362E+02 rms(broyden)= 0.95348E+02
rms(prec ) = 0.16339E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0962
1.0687 0.2065 0.2065 0.2335 0.2335 0.2037 0.2037 0.1689 0.1530 0.1530
0.1309 0.1309 0.1130 0.1130 0.0848 0.0848 0.0634 0.0634 0.0921 0.0839
0.0598 0.0554 0.0554 0.0480 0.0278 0.0278 0.0285 0.0193 0.0193 0.0201
0.0201 0.0111 0.0111 0.0079 0.0079 0.0050 0.0050 0.0049 0.0026 0.0026
0.0001 0.0004 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120123.94708018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.75076647
PAW double counting = 171746.87155304 -177837.45664808
entropy T*S EENTRO = 11.27727432
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) :-0.1557580E+11 (-0.2162229E+11)
number of electron 1141.8884920 magnetization
augmentation part -134.6035307 magnetization
Broyden mixing:
rms(total) = 0.10218E+03 rms(broyden)= 0.10217E+03
rms(prec ) = 0.17148E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
1.0597 0.1998 0.1998 0.2182 0.2182 0.2051 0.2051 0.1659 0.1467 0.1467
0.1289 0.1289 0.0995 0.0995 0.1060 0.1060 0.0963 0.0839 0.0559 0.0559
0.0454 0.0454 0.0569 0.0556 0.0556 0.0432 0.0285 0.0201 0.0201 0.0190
0.0113 0.0113 0.0031 0.0062 0.0062 0.0064 0.0032 0.0032 0.0000 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120106.67156416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 644.28498215
PAW double counting = 171753.27586845 -177843.36907210
entropy T*S EENTRO = 11.25809875
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 5576
total energy-change (2. order) : 0.1464544E+11 (-0.7732385E+10)
number of electron 1124.5953738 magnetization
augmentation part -115.3730180 magnetization
Broyden mixing:
rms(total) = 0.10434E+03 rms(broyden)= 0.10434E+03
rms(prec ) = 0.16872E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
1.0624 0.2030 0.2030 0.2082 0.2082 0.2150 0.2150 0.1660 0.1660 0.1023
0.1023 0.1299 0.1299 0.1233 0.1233 0.0951 0.0951 0.0472 0.0472 0.0565
0.0565 0.0898 0.0816 0.0594 0.0594 0.0515 0.0202 0.0202 0.0312 0.0296
0.0247 0.0113 0.0113 0.0062 0.0062 0.0065 0.0023 0.0031 0.0031 0.0001
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119906.23026624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 743.37238508
PAW double counting = 171981.47460494 -178033.22808260
entropy T*S EENTRO = 11.24538084
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.1292252E+10 (-0.8498479E+10)
number of electron 1287.6082775 magnetization
augmentation part -60.6812442 magnetization
Broyden mixing:
rms(total) = 0.13865E+03 rms(broyden)= 0.13862E+03
rms(prec ) = 0.19073E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1018
1.0555 0.2037 0.2037 0.2151 0.2151 0.2082 0.2082 0.1470 0.1470 0.1458
0.1351 0.1311 0.1311 0.0976 0.0976 0.0945 0.0945 0.0841 0.0841 0.0518
0.0518 0.0372 0.0372 0.0621 0.0578 0.0506 0.0301 0.0301 0.0308 0.0308
0.0284 0.0139 0.0139 0.0125 0.0125 0.0043 0.0043 0.0067 0.0039 0.0039
0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119902.99779910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 719.08348720
PAW double counting = 171660.93589638 -177708.00444935
entropy T*S EENTRO = 7.51290779
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 6920
total energy-change (2. order) : 0.6970802E+10 (-0.1833550E+10)
number of electron 1284.1783596 magnetization
augmentation part -72.9115206 magnetization
Broyden mixing:
rms(total) = 0.14402E+03 rms(broyden)= 0.14402E+03
rms(prec ) = 0.19616E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0993
1.0541 0.2231 0.2231 0.2034 0.2034 0.2076 0.2076 0.1441 0.1441 0.1425
0.1425 0.1299 0.1299 0.0972 0.0972 0.0950 0.0950 0.0837 0.0837 0.0526
0.0526 0.0369 0.0369 0.0582 0.0538 0.0538 0.0259 0.0259 0.0353 0.0279
0.0234 0.0143 0.0143 0.0115 0.0115 0.0051 0.0051 0.0076 0.0045 0.0045
0.0000 0.0017 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119903.11859083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 967.99292726
PAW double counting = 171662.26540752 -177709.81294747
entropy T*S EENTRO = 0.00327673
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) : 0.2064824E+10 (-0.1790644E+09)
number of electron 1338.5417868 magnetization
augmentation part -50.3779234 magnetization
Broyden mixing:
rms(total) = 0.16774E+03 rms(broyden)= 0.16773E+03
rms(prec ) = 0.21341E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0974
1.0516 0.2043 0.2043 0.2253 0.2253 0.2065 0.2065 0.1536 0.1361 0.1361
0.1340 0.1340 0.1275 0.0976 0.0976 0.0942 0.0942 0.0836 0.0785 0.0457
0.0457 0.0372 0.0372 0.0649 0.0582 0.0512 0.0300 0.0300 0.0274 0.0274
0.0285 0.0228 0.0183 0.0183 0.0119 0.0119 0.0026 0.0063 0.0063 0.0055
0.0055 0.0017 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119935.11918801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 964.66745565
PAW double counting = 171951.32526528 -178005.83413911
entropy T*S EENTRO = 0.15929978
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 7232
total energy-change (2. order) : 0.1343765E+09 (-0.6283984E+08)
number of electron 1337.2585317 magnetization
augmentation part -54.3452091 magnetization
Broyden mixing:
rms(total) = 0.17489E+03 rms(broyden)= 0.17489E+03
rms(prec ) = 0.21988E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1056
1.0405 0.2285 0.2285 0.2068 0.2068 0.1907 0.1907 0.1479 0.1479 0.1328
0.1328 0.1356 0.0911 0.0911 0.0945 0.0945 0.1051 0.0870 0.0870 0.0472
0.0472 0.0357 0.0460 0.0460 0.0552 0.0511 0.0511 0.0236 0.0236 0.0416
0.0139 0.0294 0.0279 0.0140 0.0140 0.0055 0.0036 0.0036 0.0027 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119927.11903914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1066.47620303
PAW double counting = 171960.15769636 -178016.69480703
entropy T*S EENTRO = -0.04108106
eigenvalues EBANDS = -72411884.37292190
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72423193.62775207 eV
energy without entropy =-72423193.58667101 energy(sigma->0) =-72423193.61405838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) : 0.1457050E+08 (-0.2544208E+08)
number of electron 1396.9879952 magnetization
augmentation part -36.2014408 magnetization
Broyden mixing:
rms(total) = 0.21037E+03 rms(broyden)= 0.21036E+03
rms(prec ) = 0.24978E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1073
1.0479 0.2346 0.2346 0.1907 0.1907 0.2090 0.2090 0.1795 0.1636 0.1331
0.1331 0.1299 0.1299 0.0910 0.0910 0.0946 0.0946 0.0936 0.0824 0.0824
0.0450 0.0450 0.0345 0.0438 0.0438 0.0522 0.0522 0.0536 0.0453 0.0200
0.0225 0.0225 0.0293 0.0280 0.0138 0.0138 0.0068 0.0038 0.0038 0.0002
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -118510.15683074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 970.46214866
PAW double counting = 169947.16658343 -175606.21577064
entropy T*S EENTRO = 0.04625877
eigenvalues EBANDS = -57843107.63731880
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57852698.36873167 eV
energy without entropy =-57852698.41499044 energy(sigma->0) =-57852698.38415126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 7280
total energy-change (2. order) : 0.2134316E+08 (-0.1857608E+08)
number of electron 1369.5158889 magnetization
augmentation part -32.4978516 magnetization
Broyden mixing:
rms(total) = 0.21106E+03 rms(broyden)= 0.21106E+03
rms(prec ) = 0.25043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1070
1.0542 0.2374 0.2374 0.1917 0.1917 0.2103 0.2103 0.1835 0.1473 0.1473
0.1531 0.1225 0.1225 0.0911 0.0911 0.0972 0.0972 0.0991 0.0452 0.0452
0.0875 0.0347 0.0726 0.0726 0.0439 0.0439 0.0201 0.0224 0.0224 0.0069
0.0002 0.0039 0.0039 0.0030 0.0137 0.0137 0.0535 0.0496 0.0496 0.0464
0.0280 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -118900.60780096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1113.70624954
PAW double counting = 171665.64045314 -177329.10840165
entropy T*S EENTRO = 0.02330465
eigenvalues EBANDS = -36499691.30003657
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36509533.68003420 eV
energy without entropy =-36509533.70333885 energy(sigma->0) =-36509533.68780241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 7352
total energy-change (2. order) :-0.1738760E+09 (-0.3057476E+08)
number of electron 1430.5465953 magnetization
augmentation part -14.0987338 magnetization
Broyden mixing:
rms(total) = 0.24135E+03 rms(broyden)= 0.24134E+03
rms(prec ) = 0.27584E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1071
1.0545 0.2517 0.2517 0.1999 0.1999 0.2003 0.2003 0.1773 0.1702 0.1379
0.1379 0.1322 0.1322 0.0976 0.0976 0.0814 0.0814 0.1077 0.0512 0.0512
0.0771 0.0771 0.0378 0.0868 0.0443 0.0443 0.0673 0.0170 0.0215 0.0215
0.0072 0.0002 0.0023 0.0046 0.0046 0.0129 0.0129 0.0494 0.0494 0.0475
0.0475 0.0285 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119170.73233112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1058.94237852
PAW double counting = 173170.80955077 -178860.12529797
entropy T*S EENTRO = 0.38421954
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) : 0.9436927E+07 (-0.1428562E+09)
number of electron 1363.2054276 magnetization
augmentation part -2.9481622 magnetization
Broyden mixing:
rms(total) = 0.24407E+03 rms(broyden)= 0.24407E+03
rms(prec ) = 0.27510E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1061
1.0559 0.2519 0.2519 0.2025 0.2025 0.1985 0.1985 0.1873 0.1670 0.1363
0.1363 0.1332 0.1332 0.1071 0.0890 0.0890 0.0779 0.0779 0.0869 0.0869
0.0490 0.0490 0.0866 0.0345 0.0461 0.0461 0.0251 0.0675 0.0216 0.0216
0.0069 0.0002 0.0039 0.0039 0.0031 0.0144 0.0144 0.0558 0.0558 0.0454
0.0454 0.0272 0.0303 0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119226.60638537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1197.82256376
PAW double counting = 174061.11816532 -179749.52935280
entropy T*S EENTRO = 0.32905586
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.2508828E+09 (-0.3709163E+09)
number of electron 1353.3692483 magnetization
augmentation part 29.1685340 magnetization
Broyden mixing:
rms(total) = 0.25174E+03 rms(broyden)= 0.25174E+03
rms(prec ) = 0.27875E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1093
0.8505 0.2509 0.2509 0.1843 0.1843 0.1772 0.1772 0.1655 0.1655 0.1467
0.1467 0.1335 0.1335 0.0932 0.0932 0.0992 0.0868 0.0868 0.0766 0.0766
0.0480 0.0480 0.0353 0.0353 0.0808 0.0711 0.0711 0.0451 0.0451 0.0250
0.0250 0.0372 0.0372 0.0018 0.0018 0.0137 0.0301 0.0486 0.0509 0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119235.83943519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1047.44463456
PAW double counting = 173983.17727780 -179668.46988945
entropy T*S EENTRO = -0.01404717
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) : 0.1459981E+09 (-0.2174295E+09)
number of electron 1382.2327921 magnetization
augmentation part 14.7161247 magnetization
Broyden mixing:
rms(total) = 0.26860E+03 rms(broyden)= 0.26860E+03
rms(prec ) = 0.29696E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1093
0.8529 0.2517 0.2517 0.1844 0.1844 0.1735 0.1735 0.1620 0.1510 0.1510
0.1454 0.1454 0.1399 0.1092 0.0909 0.0909 0.0806 0.0806 0.0841 0.0841
0.0491 0.0491 0.0373 0.0332 0.0924 0.0765 0.0765 0.0710 0.0466 0.0466
0.0264 0.0264 0.0369 0.0369 0.0020 0.0020 0.0136 0.0301 0.0509 0.0496
0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -118864.76639616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1003.40543739
PAW double counting = 180123.18829177 -185740.47979023
entropy T*S EENTRO = -0.00864832
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 7080
total energy-change (2. order) : 0.1006341E+09 (-0.1648628E+09)
number of electron 1370.1747343 magnetization
augmentation part 5.4086174 magnetization
Broyden mixing:
rms(total) = 0.25982E+03 rms(broyden)= 0.25982E+03
rms(prec ) = 0.29045E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.8523 0.2531 0.2531 0.1847 0.1847 0.1733 0.1733 0.1628 0.1628 0.1512
0.1512 0.1344 0.1344 0.1168 0.1168 0.0888 0.0888 0.0914 0.0914 0.0496
0.0897 0.0897 0.1040 0.0480 0.0480 0.0342 0.0821 0.0429 0.0429 0.0258
0.0258 0.0663 0.0663 0.0407 0.0407 0.0020 0.0020 0.0138 0.0301 0.0569
0.0488 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119017.18263994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1075.27172528
PAW double counting = 182182.31826090 -187833.72129771
entropy T*S EENTRO = -0.02553801
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 7128
total energy-change (2. order) :-0.4412497E+08 (-0.2118476E+09)
number of electron 1397.9679258 magnetization
augmentation part 4.1030547 magnetization
Broyden mixing:
rms(total) = 0.27548E+03 rms(broyden)= 0.27548E+03
rms(prec ) = 0.30533E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.8539 0.2510 0.2510 0.1839 0.1839 0.1792 0.1792 0.1606 0.1606 0.1473
0.1473 0.1358 0.1358 0.0779 0.1368 0.1368 0.0822 0.0822 0.0858 0.0858
0.0900 0.0900 0.1049 0.0579 0.0579 0.0338 0.0920 0.0827 0.0431 0.0431
0.0222 0.0222 0.0018 0.0018 0.0329 0.0329 0.0134 0.0663 0.0302 0.0464
0.0464 0.0509 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119402.63061166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1067.83150356
PAW double counting = 181714.94704079 -187455.74461758
entropy T*S EENTRO = 0.01348986
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.6049718E+09 (-0.7534469E+09)
number of electron 1417.9798009 magnetization
augmentation part 51.0100148 magnetization
Broyden mixing:
rms(total) = 0.29610E+03 rms(broyden)= 0.29610E+03
rms(prec ) = 0.32038E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1126
0.8533 0.2511 0.2511 0.1901 0.1901 0.1133 0.1842 0.1842 0.1774 0.1402
0.1402 0.1601 0.1418 0.1418 0.0662 0.1025 0.1025 0.1351 0.1351 0.0859
0.0859 0.0879 0.0879 0.1044 0.1044 0.0352 0.0429 0.0429 0.0807 0.0412
0.0412 0.0228 0.0228 0.0008 0.0008 0.0406 0.0406 0.0138 0.0302 0.0646
0.0646 0.0450 0.0483 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119585.43206464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1139.34674885
PAW double counting = 182688.07963421 -188456.56443879
entropy T*S EENTRO = -0.00312483
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 7400
total energy-change (2. order) : 0.2812201E+09 (-0.4894910E+09)
number of electron 1422.1651583 magnetization
augmentation part 34.9315549 magnetization
Broyden mixing:
rms(total) = 0.30576E+03 rms(broyden)= 0.30576E+03
rms(prec ) = 0.33026E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0964
0.1906 0.1906 0.2198 0.2198 0.1252 0.1252 0.1822 0.1822 0.1507 0.1507
0.1610 0.1473 0.1473 0.1366 0.1366 0.0927 0.0927 0.0550 0.0550 0.0789
0.0789 0.1084 0.1084 0.0940 0.0940 0.0290 0.0290 0.0627 0.0627 0.0672
0.0672 0.0315 0.0315 0.0560 0.0020 0.0016 0.0180 0.0180 0.0169 0.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119656.11592903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1186.24299253
PAW double counting = 182166.36249698 -187944.09877566
entropy T*S EENTRO = 0.00194729
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) : 0.4614527E+09 (-0.5170782E+08)
number of electron 1424.4634467 magnetization
augmentation part 30.0766760 magnetization
Broyden mixing:
rms(total) = 0.31739E+03 rms(broyden)= 0.31739E+03
rms(prec ) = 0.34226E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0952
0.1939 0.1939 0.2197 0.2197 0.1850 0.1850 0.1204 0.1204 0.1752 0.1471
0.1471 0.1394 0.1394 0.1413 0.1413 0.0964 0.0964 0.1073 0.1073 0.0925
0.0925 0.0774 0.0774 0.0559 0.0559 0.0689 0.0689 0.0259 0.0259 0.0686
0.0686 0.0615 0.0295 0.0295 0.0027 0.0026 0.0215 0.0215 0.0360 0.0175
0.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119252.62488380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1170.39801685
PAW double counting = 180068.88576145 -185797.80516618
entropy T*S EENTRO = 0.05401212
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 7480
total energy-change (2. order) :-0.1085959E+10 (-0.1125823E+10)
number of electron 1431.1921356 magnetization
augmentation part 81.3178234 magnetization
Broyden mixing:
rms(total) = 0.33734E+03 rms(broyden)= 0.33734E+03
rms(prec ) = 0.35671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0940
0.1941 0.1941 0.2222 0.2222 0.1960 0.1960 0.1174 0.1174 0.1787 0.1495
0.1495 0.1395 0.1395 0.1287 0.1287 0.0981 0.0981 0.0779 0.0779 0.0531
0.0531 0.0948 0.0948 0.1057 0.1057 0.0281 0.0281 0.0697 0.0697 0.0736
0.0736 0.0283 0.0283 0.0323 0.0323 0.0578 0.0422 0.0046 0.0046 0.0127
0.0127 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119304.11996477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1181.03404745
PAW double counting = 180207.50879581 -185942.31814253
entropy T*S EENTRO = 1.27503667
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 7512
total energy-change (2. order) :-0.1635487E+09 (-0.1332540E+10)
number of electron 1410.1050343 magnetization
augmentation part 107.7205153 magnetization
Broyden mixing:
rms(total) = 0.32243E+03 rms(broyden)= 0.32243E+03
rms(prec ) = 0.34077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0930
0.1957 0.1957 0.2234 0.2234 0.1967 0.1967 0.1157 0.1157 0.1828 0.1469
0.1469 0.1373 0.1373 0.1290 0.1290 0.0947 0.0947 0.1092 0.1092 0.0930
0.0930 0.0769 0.0769 0.0613 0.0613 0.0692 0.0692 0.0728 0.0728 0.0277
0.0277 0.0453 0.0453 0.0571 0.0292 0.0292 0.0431 0.0049 0.0049 0.0159
0.0159 0.0138 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119309.88744011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1196.26433034
PAW double counting = 180211.60710083 -185946.83770992
entropy T*S EENTRO = 0.05627594
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 7392
total energy-change (2. order) : 0.4372137E+09 (-0.8364438E+09)
number of electron 1416.0745110 magnetization
augmentation part 68.8925258 magnetization
Broyden mixing:
rms(total) = 0.30680E+03 rms(broyden)= 0.30680E+03
rms(prec ) = 0.32993E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0920
0.2240 0.2240 0.1959 0.1959 0.1934 0.1934 0.1777 0.1122 0.1122 0.1492
0.1492 0.1300 0.1300 0.1303 0.1303 0.1239 0.0946 0.0946 0.0702 0.0702
0.1070 0.0725 0.0725 0.0873 0.0873 0.0709 0.0709 0.0504 0.0504 0.0737
0.0668 0.0668 0.0275 0.0275 0.0294 0.0294 0.0450 0.0068 0.0068 0.0287
0.0287 0.0105 0.0105 0.0197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119338.42137287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1146.56963767
PAW double counting = 179761.47907902 -185509.41983467
entropy T*S EENTRO = 0.00680884
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 7528
total energy-change (2. order) :-0.6567353E+09 (-0.1551445E+10)
number of electron 1432.2639067 magnetization
augmentation part 108.4518215 magnetization
Broyden mixing:
rms(total) = 0.32188E+03 rms(broyden)= 0.32188E+03
rms(prec ) = 0.34123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0836
0.1885 0.1885 0.2071 0.1071 0.1071 0.1648 0.1648 0.1496 0.1496 0.0912
0.0912 0.1316 0.1316 0.1299 0.1029 0.1029 0.1063 0.0883 0.0883 0.0670
0.0670 0.0774 0.0774 0.0725 0.0725 0.0489 0.0489 0.0517 0.0517 0.0238
0.0238 0.0291 0.0291 0.0054 0.0054 0.0095 0.0118 0.0280 0.0280 0.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119480.96406839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1170.89163257
PAW double counting = 179438.68556396 -185234.37816617
entropy T*S EENTRO = 0.00321796
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1162823E+10 (-0.2349226E+09)
number of electron 1699.5165656 magnetization
augmentation part 511.1481107 magnetization
Broyden mixing:
rms(total) = 0.40276E+03 rms(broyden)= 0.40273E+03
rms(prec ) = 0.40908E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0822
0.2071 0.1874 0.1874 0.1643 0.1643 0.1499 0.1499 0.1082 0.1082 0.1425
0.1318 0.1318 0.0873 0.0873 0.1051 0.1051 0.1020 0.0884 0.0884 0.0670
0.0670 0.0500 0.0500 0.0808 0.0808 0.0696 0.0696 0.0535 0.0535 0.0243
0.0243 0.0263 0.0263 0.0352 0.0313 0.0077 0.0024 0.0229 0.0059 0.0156
0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117430.68634996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1118.30181502
PAW double counting = 167804.30915199 -173139.63385931
entropy T*S EENTRO = -0.03429583
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.5305682E+08 (-0.1129356E+09)
number of electron 1602.4571098 magnetization
augmentation part 377.2833274 magnetization
Broyden mixing:
rms(total) = 0.34948E+03 rms(broyden)= 0.34947E+03
rms(prec ) = 0.36306E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0821
0.1882 0.1882 0.2054 0.1643 0.1643 0.1510 0.1510 0.1090 0.1090 0.1418
0.1322 0.1322 0.0888 0.0888 0.1051 0.1051 0.1050 0.0887 0.0887 0.0800
0.0800 0.0688 0.0688 0.0489 0.0489 0.0683 0.0683 0.0568 0.0568 0.0199
0.0199 0.0332 0.0332 0.0445 0.0445 0.0092 0.0282 0.0034 0.0107 0.0107
0.0191 0.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117200.75215566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1845.48586553
PAW double counting = 165794.20403342 -171126.46907735
entropy T*S EENTRO = 0.02876800
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.3059567E+09 (-0.2552978E+08)
number of electron 1601.5976093 magnetization
augmentation part 439.1313774 magnetization
Broyden mixing:
rms(total) = 0.34049E+03 rms(broyden)= 0.34049E+03
rms(prec ) = 0.35122E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0829
0.1869 0.1869 0.2040 0.1624 0.1624 0.1518 0.1518 0.1090 0.1090 0.1416
0.1321 0.1321 0.0882 0.0882 0.1058 0.1058 0.1069 0.0872 0.0872 0.0885
0.0885 0.0826 0.0826 0.0591 0.0591 0.0489 0.0489 0.0667 0.0667 0.0506
0.0506 0.0219 0.0219 0.0290 0.0290 0.0436 0.0436 0.0053 0.0053 0.0092
0.0117 0.0292 0.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117571.16153920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1561.01090724
PAW double counting = 170363.07794725 -175728.30089597
entropy T*S EENTRO = 0.00419415
eigenvalues EBANDS = -58808137.27040905
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58815904.67359793 eV
energy without entropy =-58815904.67779208 energy(sigma->0) =-58815904.67499598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 7328
total energy-change (2. order) :-0.4058895E+09 (-0.1401983E+09)
number of electron 1396.8563412 magnetization
augmentation part 191.3288389 magnetization
Broyden mixing:
rms(total) = 0.31520E+03 rms(broyden)= 0.31517E+03
rms(prec ) = 0.33204E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0847
0.1841 0.1841 0.2034 0.1621 0.1621 0.1516 0.1516 0.1076 0.1076 0.1590
0.1209 0.1209 0.1335 0.1335 0.0889 0.0889 0.1059 0.1059 0.1091 0.0891
0.0891 0.0652 0.0652 0.0485 0.0485 0.0314 0.0823 0.0823 0.0687 0.0687
0.0556 0.0556 0.0568 0.0568 0.0196 0.0289 0.0289 0.0048 0.0048 0.0285
0.0216 0.0216 0.0109 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117725.59705254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1556.64755718
PAW double counting = 168807.73357216 -174163.82185329
entropy T*S EENTRO = 0.43112796
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) :-0.5489282E+09 (-0.1409509E+09)
number of electron 1142.6008570 magnetization
augmentation part 269.9500731 magnetization
Broyden mixing:
rms(total) = 0.31046E+03 rms(broyden)= 0.31042E+03
rms(prec ) = 0.31778E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0821
0.1743 0.1743 0.1555 0.1555 0.1556 0.1556 0.1587 0.0901 0.0901 0.1245
0.1245 0.0775 0.1065 0.1065 0.1203 0.0761 0.0761 0.0732 0.0732 0.0973
0.0973 0.0741 0.0741 0.0801 0.0801 0.0257 0.0655 0.0600 0.0600 0.0458
0.0458 0.0277 0.0277 0.0300 0.0300 0.0055 0.0055 0.0418 0.0279 0.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117697.62953977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1022.39926009
PAW double counting = 169180.66961813 -174493.81179642
entropy T*S EENTRO = 3.02194925
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 9560
total energy-change (2. order) :-0.2112254E+09 (-0.1215705E+10)
number of electron 1960.8464780 magnetization
augmentation part 1112.2383989 magnetization
Broyden mixing:
rms(total) = 0.44169E+03 rms(broyden)= 0.44143E+03
rms(prec ) = 0.44610E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0831
0.1688 0.1688 0.1608 0.1608 0.1562 0.1562 0.1596 0.1344 0.1344 0.0879
0.0879 0.0899 0.0899 0.1331 0.1331 0.0964 0.0964 0.0511 0.0692 0.0692
0.0810 0.0810 0.0964 0.0964 0.0797 0.0797 0.0654 0.0654 0.0239 0.0239
0.0401 0.0401 0.0279 0.0279 0.0118 0.0079 0.0079 0.0462 0.0462 0.0351
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -85974.35167116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -705.61592516
PAW double counting = 115693.28452268 -116009.92226934
entropy T*S EENTRO = -0.00178577
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.1059506E+10 (-0.2407158E+08)
number of electron 1857.9599323 magnetization
augmentation part 1113.5535672 magnetization
Broyden mixing:
rms(total) = 0.46356E+03 rms(broyden)= 0.46356E+03
rms(prec ) = 0.46840E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0929
0.2976 0.2976 0.1784 0.1784 0.1575 0.1575 0.1590 0.1590 0.1660 0.0960
0.0960 0.1207 0.1207 0.0887 0.0887 0.1001 0.1001 0.1227 0.0707 0.0707
0.0550 0.0824 0.0824 0.0967 0.0967 0.0765 0.0765 0.0640 0.0622 0.0622
0.0293 0.0425 0.0425 0.0269 0.0269 0.0059 0.0059 0.0276 0.0276 0.0414
0.0322 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -85492.81917620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1975.75377808
PAW double counting = 124188.33803952 -124566.99134309
entropy T*S EENTRO = 0.00773054
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.5559685E+09 (-0.2046631E+09)
number of electron 1922.7474748 magnetization
augmentation part 1193.3555210 magnetization
Broyden mixing:
rms(total) = 0.47530E+03 rms(broyden)= 0.47530E+03
rms(prec ) = 0.48118E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1017
0.3977 0.3977 0.2588 0.1670 0.1670 0.1679 0.1679 0.1099 0.1099 0.1537
0.1537 0.1300 0.1300 0.1416 0.0824 0.1113 0.1113 0.1241 0.1079 0.0604
0.0604 0.0499 0.0499 0.0647 0.0647 0.0729 0.0729 0.0793 0.0793 0.0918
0.0631 0.0631 0.0420 0.0420 0.0299 0.0299 0.0087 0.0087 0.0536 0.0024
0.0377 0.0289 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -89988.67517551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1675.77645218
PAW double counting = 141937.67085987 -142972.97291068
entropy T*S EENTRO = -0.01299146
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.1014483E+10 (-0.3141870E+09)
number of electron 1951.8254329 magnetization
augmentation part 1188.4993839 magnetization
Broyden mixing:
rms(total) = 0.48027E+03 rms(broyden)= 0.48027E+03
rms(prec ) = 0.48608E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1125
0.4908 0.4908 0.3357 0.3357 0.1805 0.1805 0.1767 0.1555 0.1555 0.1494
0.1494 0.0938 0.0938 0.0728 0.1252 0.1102 0.1102 0.0820 0.0820 0.0683
0.0683 0.1016 0.1016 0.0843 0.0843 0.0964 0.0964 0.0767 0.0767 0.0307
0.0700 0.0605 0.0605 0.0467 0.0467 0.0310 0.0310 0.0405 0.0047 0.0020
0.0257 0.0196 0.0280 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -92790.71696833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1988.37573366
PAW double counting = 153376.38294525 -154903.15507357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 9440
total energy-change (2. order) :-0.8217045E+10 (-0.4609598E+09)
number of electron 1909.2368587 magnetization
augmentation part 1124.2144304 magnetization
Broyden mixing:
rms(total) = 0.45138E+03 rms(broyden)= 0.45138E+03
rms(prec ) = 0.45647E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1338
0.6256 0.6256 0.4228 0.4228 0.3534 0.1549 0.1549 0.1661 0.1563 0.1563
0.1466 0.1466 0.1008 0.1008 0.1138 0.1138 0.1190 0.1019 0.1019 0.0813
0.0813 0.0643 0.1043 0.0576 0.0576 0.0709 0.0709 0.0763 0.0680 0.0584
0.0584 0.0512 0.0512 0.0273 0.0273 0.0206 0.0177 0.0177 0.0044 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -94278.55079640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2136.47552787
PAW double counting = 168240.27660526 -170073.22338589
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.1737510E+10 (-0.6598541E+09)
number of electron 1804.3191057 magnetization
augmentation part 1041.6609503 magnetization
Broyden mixing:
rms(total) = 0.42101E+03 rms(broyden)= 0.42101E+03
rms(prec ) = 0.42387E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1395
0.6643 0.6643 0.4604 0.4604 0.2990 0.2990 0.1577 0.1577 0.1585 0.1585
0.1466 0.1466 0.1021 0.1021 0.1596 0.1150 0.1150 0.0827 0.0827 0.0512
0.0595 0.0595 0.1138 0.1138 0.0738 0.0738 0.0696 0.0696 0.0721 0.0689
0.0689 0.0588 0.0588 0.0556 0.0155 0.0225 0.0225 0.0228 0.0228 0.0070
0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -97319.22634878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2067.01379290
PAW double counting = 167870.36309231 -170297.32077017
entropy T*S EENTRO = -0.03761264
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.4319284E+09 (-0.3387654E+09)
number of electron 1936.5144540 magnetization
augmentation part 1094.5869583 magnetization
Broyden mixing:
rms(total) = 0.45843E+03 rms(broyden)= 0.45842E+03
rms(prec ) = 0.46113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1417
0.6661 0.6661 0.4570 0.4570 0.2881 0.2881 0.1600 0.1600 0.1024 0.1024
0.1599 0.1599 0.1482 0.1482 0.0858 0.1460 0.1460 0.0994 0.0994 0.1447
0.1020 0.1020 0.1266 0.0545 0.0545 0.0923 0.0923 0.0954 0.0685 0.0685
0.0704 0.0490 0.0490 0.0534 0.0534 0.0353 0.0353 0.0262 0.0171 0.0171
0.0047 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99316.81042339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1721.29957350
PAW double counting = 266114.50110763 -268729.43886384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 9456
total energy-change (2. order) :-0.1509041E+10 (-0.1122341E+10)
number of electron 1915.7367577 magnetization
augmentation part 1067.0956974 magnetization
Broyden mixing:
rms(total) = 0.45301E+03 rms(broyden)= 0.45301E+03
rms(prec ) = 0.45593E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1445
0.6655 0.6655 0.4644 0.4644 0.2251 0.2582 0.2582 0.2234 0.2234 0.1661
0.1661 0.1621 0.1621 0.1020 0.1020 0.1395 0.1395 0.1209 0.1209 0.1249
0.1249 0.1215 0.1000 0.1000 0.0581 0.0581 0.0662 0.0662 0.0684 0.0684
0.0725 0.0578 0.0578 0.0501 0.0501 0.0361 0.0361 0.0149 0.0176 0.0139
0.0139 0.0057 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99400.62723617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2209.04859231
PAW double counting = 256955.12272451 -259519.51596192
entropy T*S EENTRO = 0.00773054
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) : 0.1001418E+11 (-0.7601595E+09)
number of electron 1597.3592122 magnetization
augmentation part 994.8171488 magnetization
Broyden mixing:
rms(total) = 0.35031E+03 rms(broyden)= 0.35026E+03
rms(prec ) = 0.35446E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1492
0.6478 0.6478 0.4603 0.4603 0.3593 0.2841 0.2841 0.2912 0.2912 0.1610
0.1610 0.1546 0.1546 0.1016 0.1016 0.1503 0.1503 0.1554 0.1177 0.1177
0.0986 0.0986 0.0692 0.0692 0.0599 0.0599 0.1133 0.1072 0.0322 0.0322
0.0679 0.0679 0.0652 0.0652 0.0732 0.0506 0.0506 0.0490 0.0184 0.0184
0.0179 0.0179 0.0046 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99371.59900729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2123.38772320
PAW double counting = 254899.65968547 -257519.76986279
entropy T*S EENTRO = 0.01381224
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.8539897E+10 (-0.1225500E+10)
number of electron 1927.7785081 magnetization
augmentation part 1078.8910900 magnetization
Broyden mixing:
rms(total) = 0.43947E+03 rms(broyden)= 0.43943E+03
rms(prec ) = 0.44194E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1475
0.6578 0.6578 0.4615 0.4615 0.3129 0.3129 0.2880 0.2880 0.2019 0.1814
0.1814 0.1391 0.1391 0.0816 0.0816 0.1030 0.1030 0.1114 0.1114 0.0741
0.0741 0.0837 0.0837 0.0619 0.0619 0.0906 0.0635 0.0635 0.0672 0.0481
0.0481 0.0432 0.0432 0.0301 0.0301 0.0240 0.0140 0.0140 0.0008 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -98875.71397507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 961.10632793
PAW double counting = 226028.87420731 -228634.69971948
entropy T*S EENTRO = 0.00773054
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 9488
total energy-change (2. order) : 0.6326802E+10 (-0.4906643E+09)
number of electron 1907.7544429 magnetization
augmentation part 1050.5179323 magnetization
Broyden mixing:
rms(total) = 0.42998E+03 rms(broyden)= 0.42998E+03
rms(prec ) = 0.43222E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1582
0.6697 0.6697 0.4606 0.4606 0.3314 0.3314 0.3654 0.3463 0.3463 0.2634
0.2634 0.1472 0.1321 0.1321 0.0969 0.0969 0.1085 0.1085 0.0937 0.0937
0.0989 0.0705 0.0705 0.0624 0.0624 0.0746 0.0746 0.0621 0.0621 0.0383
0.0383 0.0469 0.0469 0.0481 0.0481 0.0089 0.0119 0.0119 0.0061 0.0061
0.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -98488.56117535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2157.78235188
PAW double counting = 212075.27046631 -214613.26882589
entropy T*S EENTRO = -0.03761264
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 9488
total energy-change (2. order) :-0.6352064E+11 (-0.9199021E+09)
number of electron 1947.9346696 magnetization
augmentation part 1019.9602651 magnetization
Broyden mixing:
rms(total) = 0.44909E+03 rms(broyden)= 0.44909E+03
rms(prec ) = 0.45113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.6718 0.6718 0.3750 0.3750 0.4499 0.4499 0.3915 0.3915 0.3073 0.3073
0.2638 0.2638 0.1303 0.1303 0.0925 0.0925 0.1295 0.1036 0.1036 0.0894
0.0894 0.0966 0.0966 0.0616 0.0616 0.0902 0.0902 0.0411 0.0710 0.0584
0.0584 0.0543 0.0543 0.0433 0.0433 0.0347 0.0347 0.0199 0.0137 0.0137
0.0006 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99450.89762175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.94239262
PAW double counting = 224730.65937507 -227385.57198481
entropy T*S EENTRO = -0.03761264
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.9610416E+10 (-0.8881427E+09)
number of electron 1925.9961198 magnetization
augmentation part 1008.8956358 magnetization
Broyden mixing:
rms(total) = 0.44585E+03 rms(broyden)= 0.44585E+03
rms(prec ) = 0.44821E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1631
0.6709 0.6709 0.4380 0.4380 0.3696 0.3696 0.3893 0.3893 0.3057 0.3057
0.2486 0.2486 0.1408 0.1408 0.1026 0.1026 0.1497 0.1068 0.1068 0.1170
0.1170 0.0840 0.0840 0.0870 0.0870 0.0626 0.0626 0.0462 0.0823 0.0743
0.0743 0.0439 0.0439 0.0533 0.0533 0.0404 0.0404 0.0161 0.0135 0.0135
0.0161 0.0038 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99608.89175088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2272.10868844
PAW double counting = 201436.60755987 -204120.90507260
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.4457293E+11 (-0.3274525E+10)
number of electron 1924.1591356 magnetization
augmentation part 991.8827602 magnetization
Broyden mixing:
rms(total) = 0.45192E+03 rms(broyden)= 0.45192E+03
rms(prec ) = 0.45446E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1634
0.6710 0.6710 0.4432 0.4432 0.3646 0.3646 0.3990 0.3990 0.3035 0.3035
0.2596 0.2596 0.1659 0.1390 0.1390 0.1088 0.1088 0.1081 0.1081 0.1175
0.1175 0.0895 0.0895 0.0765 0.0765 0.0861 0.0861 0.0600 0.0600 0.0879
0.0670 0.0670 0.0407 0.0407 0.0530 0.0530 0.0393 0.0393 0.0289 0.0147
0.0147 0.0173 0.0053 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99655.40628173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2191.85633566
PAW double counting = 235902.58074865 -238600.36027317
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.2789413E+11 (-0.2318358E+10)
number of electron 1924.1591356 magnetization
augmentation part 991.8827602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -99703.35234543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2185.30964495
PAW double counting = 232564.94120815 -235263.75854344
entropy T*S EENTRO = -0.03761264
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0452 0.7215 1.0406
(the norm of the test charge is 1.0000)
1-120.8673 2-140.6728 3-118.7165 4-119.2763 5-132.6894
6-142.3799 7-122.0542 8-113.1880 9-124.9045 10-115.2147
11-117.6085 12-137.1444 13-144.4514 14-128.5886 15-114.2054
16-129.7710 17-115.8725 18-120.3219 19-139.1511 20-121.4335
21-110.3838 22-125.6064 23-133.4659 24-123.7873 25 -99.3053
26-113.1855 27 -98.8892 28-113.5462 29-126.1214 30-138.3360
31-117.7578 32-101.6602 33-117.8681 34-110.2925 35-116.1982
36-134.2322 37-138.1219 38-120.6874 39-109.7959 40-126.2697
41-112.2274 42-117.1925 43-133.7938 44-146.3858 45-125.3213
46-119.0607 47-133.1818 48-115.5641 49-113.8585 50-123.6273
51-126.3662 52-113.4847 53-104.7313 54-113.2248 55-100.8570
56-114.0850 57-122.0837 58-126.5124 59-111.5546 60-103.0735
61-110.8960 62 -99.7528 63-109.4430 64-127.6998 65-133.4831
66-113.1738 67-103.0589 68-110.0268 69-104.0721 70-109.9016
71-127.8579 72-136.2688 73-116.5793 74-102.0560 75-117.8432
76-110.1346 77-119.6358 78-134.3312 79-137.9829 80-125.4375
81-111.6416 82-121.8629 83-112.7762 84-113.0528 85-122.9559
86-135.0834 87-117.9654 88-117.3064 89-112.7869 90-110.9351
91-111.1179 92-124.0749 93-128.0499 94-115.0883 95-104.2953
96-113.0339 97-102.6393 98-110.4982 99-123.9565 100-129.1473
101-119.7571 102-103.7540 103-110.4868 104-111.3636 105-119.5525
106-131.1301 107-145.6658 108-129.5318 109-119.7467 110-127.6069
111-122.1767 112-124.1378 113-136.1309 114-141.8731 115-130.1613
116-120.5287 117-130.7187 118-121.7018 119-119.4040 120-137.0398
121-136.8616 122-124.9737 123-115.8085 124-123.7859 125-114.0841
126-116.4830 127-124.4905 128-132.8243 129-118.7487 130-112.8944
131-110.1858 132-108.0199 133-141.7837 134-130.0594 135-132.5008
136-115.7601 137-120.1243 138-138.6473 139-148.4273 140-131.2593
141-124.9667 142-129.6876 143-118.8730 144-122.2459 145-136.2414
146-142.2424 147-130.1322 148-123.3670 149-130.7604 150-124.9655
151-140.2098 152-128.4111 153-130.3699 154-115.6048 155 -82.1989
156 48.1307 157 -29.6375 158 19.3515 159 -29.4862 160 -70.9749
161 -26.6383 162 -49.8680 163 -50.3646 164 -55.0290 165 -68.8453
166 -81.7720 167 -50.1282 168 -7.6667 169-142.0391 170-117.7516
171-181.6702 172-170.4596 173 -4.6206 174 -94.3758 175 -71.1181
176 -43.2157 177 18.7587 178 49.0959 179 -39.0390 180 -66.0260
181 43.5201 182 -90.5419 183 -37.7362 184 -11.7061 185 -36.2636
186 -43.7756 187 28.4286 188 -36.2253 189 45.9982 190 -5.6523
191 4.8952 192 -29.5999 193 -17.9291 194 -8.8650 195 127.3017
196 36.1300 197 57.7904 198 46.5964 199 108.4873 200 -15.2132
201 29.4156 202 -89.7282 203 7.2763 204 -21.7321 205 -64.7090
206 -47.1813 207 -42.2213 208 -22.1376 209 -0.4643 210 -71.9245
211 -42.1006 212 37.7843 213 -95.5031 214-117.1156 215-122.8471
216 -12.0142 217 -92.0509 218 -91.5677 219 -78.1384 220 8.4654
221 -19.7259 222 -77.9678 223-116.2209 224 -78.9577 225 -73.8081
226-106.2314 227 -47.7438 228 -17.9138 229 -37.3079 230 -42.4345
231 -25.9738 232 -63.9314 233 -29.9414 234 -64.3292 235 -43.5471
236 -86.1219 237 -75.2359 238 -30.3949 239 -49.5081 240 -35.1314
241 -48.1662 242 -74.5706 243 -9.8453 244 -45.7371 245 -48.1665
246 -60.6529 247 -16.2799 248 9.4166 249 8.8576 250 21.1093
251 -17.2564 252 -14.4473 253 24.6533 254 39.8746 255 -25.0644
256 -10.7734 257 32.6024 258 14.0438 259 42.4905 260 30.7921
261 -20.3717 262 -5.7970 263 6.8413 264 -2.3860 265 -32.2542
266 -37.0415 267 -26.7484 268 -17.4725 269 3.7764 270 -16.9136
271 -28.4581 272 -51.2379 273 -39.0645 274 -40.3759 275 -54.8971
276 -66.2721 277 -52.5218 278 -54.0219 279 -41.0759 280 -35.9877
281 -54.1570 282 -73.0176 283 -32.9745 284 -39.9920 285 -46.7985
286 -74.0137
E-fermi : ******** XC(G=0): -12.9325 alpha+bet :-16.8106
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 ********** 2.00000
65 ********** 2.00000
66 ********** 2.00000
67 ********** 2.00000
68 ********** 2.00000
69 ********** 2.00000
70 ********** 2.00000
71 ********** 2.00000
72 ********** 2.00000
73 ********** 2.00000
74 ********** 2.00000
75 ********** 2.00000
76 ********** 2.00000
77 ********** 2.00000
78 ********** 2.00000
79 ********** 2.00000
80 ********** 2.00000
81 ********** 2.00000
82 ********** 2.00000
83 ********** 2.00000
84 ********** 2.00000
85 ********** 2.00000
86 ********** 2.00000
87 ********** 2.00000
88 ********** 2.00000
89 ********** 2.00000
90 ********** 2.00000
91 ********** 2.00000
92 ********** 2.00000
93 ********** 2.00000
94 ********** 2.00000
95 ********** 2.00000
96 ********** 2.00000
97 ********** 2.00000
98 ********** 2.00000
99 ********** 2.00000
100 ********** 2.00000
101 ********** 2.00000
102 ********** 2.00000
103 ********** 2.00000
104 ********** 2.00000
105 ********** 2.00000
106 ********** 2.00000
107 ********** 2.00000
108 ********** 2.00000
109 ********** 2.00000
110 ********** 2.00000
111 ********** 2.00000
112 ********** 2.00000
113 ********** 2.00000
114 ********** 2.00000
115 ********** 2.00000
116 ********** 2.00000
117 ********** 2.00000
118 ********** 2.00000
119 ********** 2.00000
120 ********** 2.00000
121 ********** 2.00000
122 ********** 2.00000
123 ********** 2.00000
124 ********** 2.00000
125 ********** 2.00000
126 ********** 2.00000
127 ********** 2.00000
128 ********** 2.00000
129 ********** 2.00000
130 ********** 2.00000
131 ********** 2.00000
132 ********** 2.00000
133 ********** 2.00000
134 ********** 2.00000
135 ********** 2.00000
136 ********** 2.00000
137 ********** 2.00000
138 ********** 2.00000
139 ********** 2.00000
140 ********** 2.00000
141 ********** 2.00000
142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
147 ********** 2.00000
148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
156 ********** 2.00000
157 ********** 2.00000
158 ********** 2.00000
159 ********** 2.00000
160 ********** 2.00000
161 ********** 2.00000
162 ********** 2.00000
163 ********** 2.00000
164 ********** 2.00000
165 ********** 2.00000
166 ********** 2.00000
167 ********** 2.00000
168 ********** 2.00000
169 ********** 2.00000
170 ********** 2.00000
171 ********** 2.00000
172 ********** 2.00000
173 ********** 2.00000
174 ********** 2.00000
175 ********** 2.00000
176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
179 ********** 2.00000
180 ********** 2.00000
181 ********** 2.00000
182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
189 ********** 2.00000
190 ********** 2.00000
191 ********** 2.00000
192 ********** 2.00000
193 ********** 2.00000
194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
197 ********** 2.00000
198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
201 ********** 2.00000
202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
209 ********** 2.00000
210 ********** 2.00000
211 ********** 2.00000
212 ********** 2.00000
213 ********** 2.00000
214 ********** 2.00000
215 ********** 2.00000
216 ********** 2.00000
217 ********** 2.00000
218 ********** 2.00000
219 ********** 2.00000
220 ********** 2.00000
221 ********** 2.00000
222 ********** 2.00000
223 ********** 2.00000
224 ********** 2.00000
225 ********** 2.00000
226 ********** 2.00000
227 ********** 2.00000
228 ********** 2.00000
229 ********** 2.00000
230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
237 ********** 2.00000
238 ********** 2.00000
239 ********** 2.00000
240 ********** 2.00000
241 ********** 2.00000
242 ********** 2.00000
243 ********** 2.00000
244 ********** 2.00000
245 ********** 2.00000
246 ********** 2.00000
247 ********** 2.00000
248 ********** 2.00000
249 ********** 2.00000
250 ********** 2.00000
251 ********** 2.00000
252 ********** 2.00000
253 ********** 2.00000
254 ********** 2.00000
255 ********** 2.00000
256 ********** 2.00000
257 ********** 2.00000
258 ********** 2.00000
259 ********** 2.00000
260 ********** 2.00000
261 ********** 2.00000
262 ********** 2.00000
263 ********** 2.00000
264 ********** 2.00000
265 ********** 2.00000
266 ********** 2.00000
267 ********** 2.00000
268 ********** 2.00000
269 ********** 2.00000
270 ********** 2.00000
271 ********** 2.00000
272 ********** 2.00000
273 ********** 2.00000
274 ********** 2.00000
275 ********** 2.00000
276 ********** 2.00000
277 ********** 2.00000
278 ********** 2.00000
279 ********** 2.00000
280 ********** 2.00000
281 ********** 2.00000
282 ********** 2.00000
283 ********** 2.00000
284 ********** 2.00000
285 ********** 2.00000
286 ********** 2.00000
287 ********** 2.00000
288 ********** 2.00000
289 ********** 2.00000
290 ********** 2.00000
291 ********** 2.00000
292 ********** 2.00000
293 ********** 2.00000
294 ********** 2.00000
295 ********** 2.00000
296 ********** 2.00000
297 ********** 2.00000
298 ********** 2.00000
299 ********** 2.00000
300 ********** 2.00000
301 ********** 2.00000
302 ********** 2.00000
303 ********** 2.00000
304 ********** 2.00000
305 ********** 2.00000
306 ********** 2.00000
307 ********** 2.00000
308 ********** 2.00000
309 ********** 2.00000
310 ********** 2.00000
311 ********** 2.00000
312 ********** 2.00000
313 ********** 2.00000
314 ********** 2.00000
315 ********** 2.00000
316 ********** 2.00000
317 ********** 2.00000
318 ********** 2.00000
319 ********** 2.00000
320 ********** 2.00000
321 ********** 2.00000
322 ********** 2.00000
323 ********** 2.00000
324 ********** 2.00000
325 ********** 2.00000
326 ********** 2.00000
327 ********** 2.00000
328 ********** 2.00000
329 ********** 2.00000
330 ********** 2.00000
331 ********** 2.00000
332 ********** 2.00000
333 ********** 2.00000
334 ********** 2.00000
335 ********** 2.00000
336 ********** 2.00000
337 ********** 2.00000
338 ********** 2.00000
339 ********** 2.00000
340 ********** 2.00000
341 ********** 2.00000
342 ********** 2.00000
343 ********** 2.00000
344 ********** 2.00000
345 ********** 2.00000
346 ********** 2.00000
347 ********** 2.00000
348 ********** 2.00000
349 ********** 2.00000
350 ********** 2.00000
351 ********** 2.00000
352 ********** 2.00000
353 ********** 2.00000
354 ********** 2.00000
355 ********** 2.00000
356 ********** 2.00000
357 ********** 2.00000
358 ********** 2.00000
359 ********** 2.00000
360 ********** 2.00000
361 ********** 2.00000
362 ********** 2.00000
363 ********** 2.00000
364 ********** 2.00000
365 ********** 2.00000
366 ********** 2.00000
367 ********** 2.00000
368 ********** 2.00000
369 ********** 2.00000
370 ********** 2.00000
371 ********** 2.00000
372 ********** 2.00000
373 ********** 2.00000
374 ********** 2.00000
375 ********** 2.00000
376 ********** 2.00000
377 ********** 2.00000
378 ********** 2.00000
379 ********** 2.00000
380 ********** 2.00000
381 ********** 2.00000
382 ********** 2.00000
383 ********** 2.00000
384 ********** 2.00000
385 ********** 2.00000
386 ********** 2.00000
387 ********** 2.00000
388 ********** 2.00000
389 ********** 2.00000
390 ********** 2.00000
391 ********** 2.00000
392 ********** 2.00000
393 ********** 2.00000
394 ********** 2.00000
395 ********** 2.00000
396 ********** 2.00000
397 ********** 2.00000
398 ********** 2.00000
399 ********** 2.00000
400 ********** 2.00000
401 ********** 2.00000
402 ********** 2.00000
403 ********** 2.00000
404 ********** 2.00000
405 ********** 2.00000
406 ********** 2.00000
407 ********** 2.00000
408 ********** 2.00000
409 ********** 2.00000
410 ********** 2.00000
411 ********** 2.00000
412 ********** 2.00000
413 ********** 2.00000
414 ********** 2.00000
415 ********** 2.00000
416 ********** 2.00000
417 ********** 2.00000
418 ********** 2.00000
419 ********** 2.00000
420 ********** 2.00000
421 ********** 2.00000
422 ********** 2.00000
423 ********** 2.00000
424 ********** 2.00000
425 ********** 2.00000
426 ********** 2.00000
427 ********** 2.00000
428 ********** 2.00000
429 ********** 2.00000
430 ********** 2.00000
431 ********** 2.00000
432 ********** 2.00000
433 ********** 2.00000
434 ********** 2.00000
435 ********** 2.00000
436 ********** 2.00000
437 ********** 2.00000
438 ********** 2.00000
439 ********** 2.00000
440 ********** 2.00000
441 ********** 2.00000
442 ********** 2.00000
443 ********** 2.00000
444 ********** 2.00000
445 ********** 2.00000
446 ********** 2.00000
447 ********** 2.00000
448 ********** 2.00000
449 ********** 2.00000
450 ********** 2.00000
451 ********** 2.00000
452 ********** 2.00000
453 ********** 2.00000
454 ********** 2.00000
455 ********** 2.00000
456 ********** 2.00000
457 ********** 2.00000
458 ********** 2.00000
459 ********** 2.00000
460 ********** 2.00000
461 ********** 2.00000
462 ********** 2.00000
463 ********** 2.00000
464 ********** 2.00000
465 ********** 2.00000
466 ********** 2.00000
467 ********** 2.00000
468 ********** 2.00000
469 ********** 2.00000
470 ********** 2.00000
471 ********** 2.00000
472 ********** 2.00000
473 ********** 2.00000
474 ********** 2.00000
475 ********** 2.00000
476 ********** 2.00000
477 ********** 2.00000
478 ********** 2.00000
479 ********** 2.00000
480 ********** 2.00000
481 ********** 2.00000
482 ********** 2.00000
483 ********** 2.00000
484 ********** 2.00000
485 ********** 2.00000
486 ********** 2.00000
487 ********** 2.00000
488 ********** 2.00000
489 ********** 2.00000
490 ********** 2.00000
491 ********** 2.00000
492 -9996.6172 2.00000
493 -9922.0561 2.00000
494 -9862.9527 2.00000
495 -9713.7148 2.00000
496 -9393.6922 2.00000
497 -9047.4006 2.00000
498 -8900.4506 2.00000
499 -8878.6941 2.00000
500 -8831.1213 2.00000
501 -8687.0528 2.00000
502 -8504.9153 2.00000
503 -8253.4729 2.00000
504 -8222.6372 2.00000
505 -8169.9724 2.00000
506 -7905.5040 2.00000
507 -7861.5614 2.00000
508 -7747.8420 2.00000
509 -7482.1788 2.00000
510 -7375.2972 2.00000
511 -7305.0952 2.00000
512 -7287.5077 2.00000
513 -7218.4005 2.00000
514 -6927.3771 2.00000
515 -6869.4503 2.00000
516 -6840.7949 2.00000
517 -6819.7827 2.00000
518 -6660.8036 2.00000
519 -6633.8133 2.00000
520 -6597.2387 2.00000
521 -6583.6521 2.00000
522 -6498.5307 2.00000
523 -6419.9561 2.00000
524 -6385.3788 2.00000
525 -6324.8577 2.00000
526 -6139.1947 2.00000
527 -6126.6528 2.00000
528 -6028.0189 2.00000
529 -5998.6737 2.00000
530 -5963.6188 2.00000
531 -5694.2513 2.00000
532 -5498.6593 2.00000
533 -5433.7056 2.00000
534 -5389.2065 2.00000
535 -5344.3006 2.00000
536 -5263.5294 2.00000
537 -5213.8365 2.00000
538 -5179.7375 2.00000
539 -5095.4616 2.00000
540 -5029.0385 2.00000
541 -4966.3609 2.00000
542 -4921.2391 2.00000
543 -4793.9170 2.00000
544 -4637.8235 2.00000
545 -4609.7818 2.00000
546 -4593.1317 2.00000
547 -4559.3875 2.00000
548 -4491.8171 2.00000
549 -4434.2940 2.00000
550 -4369.2668 2.00000
551 -4329.1995 2.00000
552 -4265.1229 2.00000
553 -4214.3825 2.00000
554 -4188.1317 2.00000
555 -4159.1450 2.00000
556 -4093.7900 2.00000
557 -4088.6883 2.00000
558 -4057.8697 2.00000
559 -4044.6712 2.00000
560 -3828.7665 2.00000
561 -3753.2192 2.00000
562 -3659.3014 2.00000
563 -3642.0952 2.00000
564 -3519.7978 2.00000
565 -3475.9373 2.00000
566 -3387.5296 2.00000
567 -3262.0284 2.00000
568 -3228.6142 2.00000
569 -3225.7828 2.00000
570 -3151.3959 2.00000
571 -3118.5266 2.00000
572 -3111.6584 2.00000
573 -3095.5946 2.00000
574 -3060.1536 2.00000
575 -3010.2935 2.00000
576 -2982.3525 2.00000
577 -2925.7297 2.00000
578 -2890.0840 2.00000
579 -2885.0215 2.00000
580 -2848.0230 2.00000
581 -2783.0673 2.00000
582 -2758.6851 2.00000
583 -2735.4140 2.00000
584 -2695.4267 2.00000
585 -2642.7709 2.00000
586 -2621.8410 2.00000
587 -2529.3327 2.00000
588 -2514.6755 2.00000
589 -2506.3188 2.00000
590 -2485.6411 2.00000
591 -2464.3422 2.00000
592 -2437.1065 2.00000
593 -2420.3683 2.00000
594 -2372.3037 2.00000
595 -2367.8967 2.00000
596 -2319.4058 2.00000
597 -2307.3002 2.00000
598 -2296.9583 2.00000
599 -2286.1700 2.00000
600 -2266.0606 2.00000
601 -2246.6582 2.00000
602 -2236.0944 2.00000
603 -2224.9836 2.00000
604 -2212.0068 2.00000
605 -2186.2713 2.00000
606 -2152.6086 2.00000
607 -2124.9125 2.00000
608 -2086.4922 2.00000
609 -2073.1076 2.00000
610 -2057.5260 2.00000
611 -2015.8366 2.00000
612 -2002.6860 2.00000
613 -1982.3264 2.00000
614 -1965.6825 2.00000
615 -1940.5605 2.00000
616 -1785.3646 2.00000
617 -1697.1169 2.00000
618 -1667.3054 2.00000
619 -1626.1231 2.00000
620 -1603.8050 2.00000
621 -1586.9918 2.00000
622 -1573.5595 2.00000
623 -1567.2391 2.00000
624 -1560.5755 2.00000
625 -1546.1135 2.00000
626 -1525.2090 2.00000
627 -1510.8443 2.00000
628 -1494.8492 2.00000
629 -1429.1326 2.00000
630 -1407.2292 2.00000
631 -1398.3147 2.00000
632 -1383.8043 2.00000
633 -1364.4390 2.00000
634 -1351.9441 2.00000
635 -1307.7778 2.00000
636 -1297.8698 2.00000
637 -1282.2223 2.00000
638 -1271.9772 2.00000
639 -1265.0051 2.00000
640 -1256.2394 2.00000
641 -1249.3958 2.00000
642 -1241.3093 2.00000
643 -1216.3813 2.00000
644 -1212.7467 2.00000
645 -1203.4070 2.00000
646 -1183.5706 2.00000
647 -1177.0536 2.00000
648 -1164.3975 2.00000
649 -1153.2347 2.00000
650 -1126.2911 2.00000
651 -1121.5895 2.00000
652 -1114.9623 2.00000
653 -1105.9406 2.00000
654 -1093.5500 2.00000
655 -1080.1091 2.00000
656 -1064.0661 2.00000
657 -1051.8419 2.00000
658 -1032.9375 2.00000
659 -1027.4967 2.00000
660 -1004.2724 2.00000
661 -999.0900 2.00000
662 -990.2371 2.00000
663 -981.0842 2.00000
664 -968.0769 2.00000
665 -963.4676 2.00000
666 -949.9776 2.00000
667 -941.6945 2.00000
668 -929.2620 2.00000
669 -924.2472 2.00000
670 -896.1210 2.00000
671 -878.9989 2.00000
672 -863.5270 2.00000
673 -846.1038 2.00000
674 -832.8088 2.00000
675 -819.2899 2.00000
676 -807.6426 2.00000
677 -791.3825 2.00000
678 -783.9029 2.00000
679 -776.5120 2.00000
680 -771.4692 2.00000
681 -744.3160 2.00000
682 -736.6124 2.00000
683 -729.8838 2.00000
684 -713.5444 2.00000
685 -707.4683 2.00000
686 -686.3515 2.00000
687 -680.9316 2.00000
688 -657.5193 2.00000
689 -644.1680 2.00000
690 -635.1693 2.00000
691 -626.9787 2.00000
692 -624.3003 2.00000
693 -620.0864 2.00000
694 -615.3504 2.00000
695 -610.4251 2.00000
696 -601.9364 2.00000
697 -599.4902 2.00000
698 -592.7309 2.00000
699 -587.1895 2.00000
700 -573.5312 2.00000
701 -561.7556 2.00000
702 -552.6736 2.00000
703 -542.9487 2.00000
704 -535.5510 2.00000
705 -531.1443 2.00000
706 -526.0887 2.00000
707 -514.2853 2.00000
708 -507.5673 2.00000
709 -495.0009 2.00000
710 -492.5168 2.00000
711 -486.6470 2.00000
712 -477.1124 2.00000
713 -470.6120 2.00000
714 -465.8892 2.00000
715 -464.2534 2.00000
716 -458.0310 2.00000
717 -455.6518 2.00000
718 -451.2476 2.00000
719 -439.4675 2.00000
720 -433.3294 2.00000
721 -430.9403 2.00000
722 -424.7129 2.00000
723 -419.6893 2.00000
724 -412.6325 2.00000
725 -408.0742 2.00000
726 -403.0852 2.00000
727 -398.4621 2.00000
728 -395.3284 2.00000
729 -388.5051 2.00000
730 -385.8638 2.00000
731 -380.0812 2.00000
732 -372.6533 2.00000
733 -365.4488 2.00000
734 -357.4458 2.00000
735 -354.8481 2.00000
736 -349.2096 2.00000
737 -345.5519 2.00000
738 -342.3046 2.00000
739 -339.7954 2.00000
740 -337.3234 2.00000
741 -334.6984 2.00000
742 -333.2727 2.00000
743 -330.3956 2.00000
744 -329.2174 2.00000
745 -325.9393 2.00000
746 -324.3525 2.00000
747 -321.7445 2.00000
748 -316.4378 2.00000
749 -314.2969 2.00000
750 -312.3075 2.00000
751 -311.0362 2.00000
752 -308.9826 2.00000
753 -307.3737 2.00000
754 -303.2816 2.00000
755 -302.3140 2.00000
756 -299.6622 2.00000
757 -296.5166 2.00000
758 -293.0114 2.00000
759 -288.5777 2.00000
760 -287.8428 2.00000
761 -284.9012 2.00000
762 -283.2756 2.00000
763 -280.8888 2.00000
764 -274.6654 2.00000
765 -272.0096 2.00000
766 -271.7214 2.00000
767 -266.7140 2.00000
768 -264.2774 2.00000
769 -260.7703 2.00000
770 -256.2165 2.00000
771 -253.2652 2.00000
772 -248.9110 2.00000
773 -246.0966 2.00000
774 -242.3269 2.00000
775 -236.6255 2.00000
776 -233.2426 2.00000
777 -231.2010 2.00000
778 -227.1985 2.00000
779 -223.8722 2.00000
780 -222.7087 2.00000
781 -220.9370 2.00000
782 -218.1022 2.00000
783 -214.6141 2.00000
784 -210.6026 2.00000
785 -205.5652 2.00000
786 -199.9573 2.00000
787 -198.3621 2.00000
788 -194.4434 2.00000
789 -186.2748 2.00000
790 -184.0706 2.00000
791 -182.4875 2.00000
792 -178.0512 2.00000
793 -176.1403 2.00000
794 -174.5964 2.00000
795 -170.3225 2.00000
796 -169.6144 2.00000
797 -166.9811 2.00000
798 -164.1637 2.00000
799 -163.1260 2.00000
800 -161.0077 2.00000
801 -158.8327 2.00000
802 -156.9504 2.00000
803 -154.8668 2.00000
804 -153.7225 2.00000
805 -151.6119 2.00000
806 -149.4382 2.00000
807 -147.5538 2.00000
808 -147.3196 2.00000
809 -143.3185 2.00000
810 -142.0527 2.00000
811 -139.4929 2.00000
812 -138.3370 2.00000
813 -137.5688 2.00000
814 -135.6670 2.00000
815 -133.4097 2.00000
816 -129.6458 2.00000
817 -128.0320 2.00000
818 -127.2194 2.00000
819 -124.9231 2.00000
820 -124.1160 2.00000
821 -122.3139 2.00000
822 -120.9112 2.00000
823 -119.2874 2.00000
824 -117.2497 2.00000
825 -114.3744 2.00000
826 -112.9773 2.00000
827 -110.9163 2.00000
828 -109.8985 2.00000
829 -109.1504 2.00000
830 -105.6209 2.00000
831 -103.4198 2.00000
832 -102.4148 2.00000
833 -100.8626 2.00000
834 -98.4103 2.00000
835 -96.9837 2.00000
836 -95.7906 2.00000
837 -92.9919 2.00000
838 -91.9727 2.00000
839 -90.8771 2.00000
840 -89.4951 2.00000
841 -88.7700 2.00000
842 -87.5146 2.00000
843 -86.0518 2.00000
844 -84.8999 2.00000
845 -83.7276 2.00000
846 -82.4742 2.00000
847 -81.3799 2.00000
848 -79.3420 2.00000
849 -79.0648 2.00000
850 -77.5842 2.00000
851 -76.3821 2.00000
852 -75.0802 2.00000
853 -74.1540 2.00000
854 -72.6994 2.00000
855 -71.8857 2.00000
856 -70.4544 2.00000
857 -70.0863 2.00000
858 -68.7110 2.00000
859 -67.6849 2.00000
860 -66.8137 2.00000
861 -66.2151 2.00000
862 -65.4187 2.00000
863 -64.2945 2.00000
864 -63.6734 2.00000
865 -62.8873 2.00000
866 -61.5420 2.00000
867 -60.7198 2.00000
868 -59.8184 2.00000
869 -59.3591 2.00000
870 -58.2267 2.00000
871 -57.8499 2.00000
872 -57.1048 2.00000
873 -56.5888 2.00000
874 -56.1701 2.00000
875 -55.3048 2.00000
876 -54.6919 2.00000
877 -54.3599 2.00000
878 -53.9474 2.00000
879 -53.2447 2.00000
880 -52.7199 2.00000
881 -52.0484 2.00000
882 -51.6976 2.00000
883 -51.2721 2.00000
884 -50.7582 2.00000
885 -50.4430 2.00000
886 -49.8742 2.00000
887 -49.5240 2.00000
888 -49.4063 2.00000
889 -49.2076 2.00000
890 -48.8736 2.00000
891 -48.6533 2.00000
892 -48.5491 2.00000
893 -48.1300 2.00000
894 -47.8856 2.00000
895 -47.7064 2.00000
896 -47.4857 2.00000
897 -47.1695 2.00000
898 -47.0746 2.00000
899 -47.0331 2.00000
900 -46.7268 2.00000
901 -46.4910 2.00000
902 -46.3010 2.00000
903 -46.0784 2.00000
904 -45.8559 2.00000
905 -45.6164 2.00000
906 -45.3977 2.00000
907 -45.3229 2.00000
908 -45.1364 2.00000
909 -44.9511 2.00000
910 -44.7571 2.00000
911 -44.6762 2.00000
912 -44.3769 2.00000
913 -44.2813 2.00000
914 -44.1142 2.00000
915 -44.0519 2.00000
916 -43.8560 2.00000
917 -43.6683 2.00000
918 -43.5964 2.00000
919 -43.4647 2.00000
920 -43.3173 2.00000
921 -43.2352 2.00000
922 -43.0270 2.00000
923 -42.8535 2.00000
924 -42.5957 2.00000
925 -42.5154 2.00000
926 -42.3650 2.00000
927 -42.0419 2.00000
928 -41.8966 2.00000
929 -41.6477 2.00000
930 -41.5587 2.00000
931 -41.4505 2.00000
932 -41.2456 2.00000
933 -41.1547 2.00000
934 -41.0346 2.00000
935 -40.9467 2.00000
936 -40.6247 2.00000
937 -40.5627 2.00000
938 -40.3125 2.00000
939 -40.1755 2.00000
940 -39.9685 2.00000
941 -39.8389 2.00000
942 -39.5604 2.00000
943 -39.4390 2.00000
944 -39.3655 2.00000
945 -39.1415 2.00000
946 -39.0090 2.00000
947 -38.8000 2.00000
948 -38.3424 2.00000
949 -38.2808 2.00000
950 -38.1885 2.00000
951 -38.0627 2.00000
952 -37.8447 2.00000
953 -37.6792 2.00000
954 -37.4647 2.00000
955 -37.3403 2.00000
956 -37.0599 2.00000
957 -37.0015 2.00000
958 -36.7418 2.00000
959 -36.5627 2.00000
960 -36.4516 2.00000
961 -36.3713 2.00000
962 -36.1996 2.00000
963 -35.9306 2.00000
964 -35.7940 2.00000
965 -35.6822 2.00000
966 -35.3074 2.00000
967 -35.1009 2.00000
968 -34.9022 2.00000
969 -34.7972 2.00000
970 -34.4730 2.00000
971 -34.3532 2.00000
972 -34.1918 2.00000
973 -33.9579 2.00000
974 -33.7348 2.00000
975 -33.5776 2.00000
976 -33.4160 2.00000
977 -33.0660 2.00000
978 -32.8353 2.00000
979 -32.5177 2.00000
980 -32.3858 2.00000
981 -32.2236 2.00000
982 -31.9933 2.00000
983 -31.8455 2.00000
984 -31.6869 2.00000
985 -31.4753 2.00000
986 -31.3121 2.00000
987 -31.1441 2.00000
988 -31.0100 2.00000
989 -30.7973 2.00000
990 -30.5742 2.00000
991 -30.2957 2.00000
992 -30.0257 2.00000
993 -29.9448 2.00000
994 -29.7030 2.00000
995 -29.5677 2.00000
996 -29.0859 2.00000
997 -28.5961 2.00000
998 -28.4326 2.00000
999 -27.9313 2.00000
1000 -27.7199 2.00000
1001 -27.6216 2.00000
1002 -27.5587 2.00000
1003 -27.1837 2.00000
1004 -26.9278 2.00000
1005 -26.5460 2.00000
1006 -25.8625 2.00000
1007 -25.5052 2.00000
1008 -25.3494 2.00000
1009 -24.8782 2.00000
1010 -24.5721 2.00000
1011 -24.2516 2.00000
1012 -23.9477 2.00000
1013 -23.6819 2.00000
1014 -23.3439 2.00000
1015 -22.8387 2.00000
1016 -22.1009 2.00000
1017 -21.3103 2.00000
1018 -20.7987 2.00000
1019 -20.3360 2.00000
1020 -19.8579 2.00000
1021 -19.4775 2.00000
1022 -18.8644 2.00000
1023 -18.1736 2.00000
1024 -17.5438 2.00000
1025 -17.1582 2.00000
1026 -16.7397 2.00000
1027 -16.3609 2.00000
1028 -15.7242 2.00000
1029 -15.0986 2.00000
1030 -14.6189 2.00000
1031 -13.6037 2.00000
1032 -13.0365 2.00000
1033 -12.6493 2.00000
1034 -12.2833 2.00000
1035 -11.2917 2.00000
1036 -9.7355 2.00000
1037 -8.8513 2.00000
1038 -8.2810 2.00000
1039 -7.2584 2.00000
1040 -6.1514 2.00000
1041 -4.7847 2.00000
1042 -3.7806 2.00000
1043 -2.4658 2.00000
1044 -1.2818 2.00000
1045 -0.1942 2.00000
1046 0.8283 2.00000
1047 2.7588 2.00000
1048 4.5832 2.00000
1049 7.0276 2.00000
1050 8.2174 2.00000
1051 10.3482 2.00000
1052 13.3908 2.00000
1053 14.7655 2.00000
1054 16.6557 2.00000
1055 21.2155 2.00000
1056 24.7206 2.00000
1057 26.4938 2.00000
1058 28.4434 2.00000
1059 31.7082 2.00000
1060 38.8479 2.00000
1061 40.8379 2.00000
1062 42.9688 2.00000
1063 48.8306 2.00000
1064 56.9420 2.00000
1065 63.0408 2.00000
1066 70.1333 2.00000
1067 76.9304 2.00000
1068 88.2868 2.00000
1069 101.1555 2.00000
1070 113.4462 2.00000
1071 138.0180 2.00000
1072 161.9379 2.00000
1073 172.2718 2.00000
1074 202.4588 2.00000
1075 272.1383 2.00000
1076 304.7638 2.00000
1077 455.2762 2.00000
1078 477.9109 2.00000
1079 525.3960 2.00000
1080 916.3815 2.00000
1081 1176.3465 2.00000
1082 1356.0444 2.00000
1083 1661.5977 2.00000
1084 1841.6940 2.00000
1085 2240.7263 2.00000
1086 2434.4393 2.00000
1087 2833.9638 0.00000
1088 3176.6019 0.00000
1089 3368.8289 0.00000
1090 3721.0050 0.00000
1091 3851.5678 0.00000
1092 3883.8199 0.00000
1093 4092.6286 0.00000
1094 4316.5211 0.00000
1095 4700.6973 0.00000
1096 5796.4655 0.00000
1097 5895.5334 0.00000
1098 6134.6159 0.00000
1099 6535.3583 0.00000
1100 6829.9017 0.00000
1101 7228.5003 0.00000
1102 7976.7775 0.00000
1103 8181.1300 0.00000
1104 8203.7446 0.00000
1105 8467.4289 0.00000
1106 8477.4084 0.00000
1107 9380.7540 0.00000
1108 9787.9916 0.00000
1109 10057.3977 0.00000
1110 10130.8281 0.00000
1111 11121.6763 0.00000
1112 11234.2887 0.00000
1113 11262.3109 0.00000
1114 11372.0217 0.00000
1115 11850.4373 0.00000
1116 12282.7012 0.00000
1117 12410.3811 0.00000
1118 13249.4409 0.00000
1119 13283.4978 0.00000
1120 13619.3289 0.00000
1121 13628.1901 0.00000
1122 13797.3168 0.00000
1123 14203.8234 0.00000
1124 15359.5159 0.00000
1125 16435.5915 0.00000
1126 16640.3874 0.00000
1127 17295.0147 0.00000
1128 17521.4430 0.00000
1129 18162.2799 0.00000
1130 18714.4057 0.00000
1131 18834.5583 0.00000
1132 18852.1348 0.00000
1133 19103.2350 0.00000
1134 19211.8244 0.00000
1135 19982.5318 0.00000
1136 20105.2175 0.00000
1137 20639.2931 0.00000
1138 20796.4912 0.00000
1139 21650.5295 0.00000
1140 21735.8583 0.00000
1141 22411.4316 0.00000
1142 23287.2376 0.00000
1143 23471.5193 0.00000
1144 23495.1967 0.00000
1145 24530.4071 0.00000
1146 25761.8594 0.00000
1147 26777.6647 0.00000
1148 27890.1454 0.00000
1149 28317.5653 0.00000
1150 28561.6116 0.00000
1151 29843.0817 0.00000
1152 30407.7209 0.00000
1153 30945.1293 0.00000
1154 31890.5892 0.00000
1155 32283.2246 0.00000
1156 33613.1472 0.00000
1157 33742.5981 0.00000
1158 34623.0713 0.00000
1159 34919.3383 0.00000
1160 38472.7956 0.00000
1161 40865.2312 0.00000
1162 41107.2979 0.00000
1163 42218.1175 0.00000
1164 43289.4991 0.00000
1165 44399.4111 0.00000
1166 45266.9559 0.00000
1167 47561.6050 0.00000
1168 51087.2044 0.00000
1169 52764.5540 0.00000
1170 56458.0141 0.00000
1171 58770.9666 0.00000
1172 63209.7078 0.00000
1173 65297.0173 0.00000
1174 67460.6149 0.00000
1175 71252.8829 0.00000
1176 74915.1079 0.00000
1177 76079.4582 0.00000
1178 79265.2605 0.00000
1179 82202.2191 0.00000
1180 86352.2783 0.00000
1181 92596.9062 0.00000
1182 ********** 0.00000
1183 ********** 0.00000
1184 ********** 0.00000
1185 ********** 0.00000
1186 ********** 0.00000
1187 ********** 0.00000
1188 ********** 0.00000
1189 ********** 0.00000
1190 ********** 0.00000
1191 ********** 0.00000
1192 ********** 0.00000
1193 ********** 0.00000
1194 ********** 0.00000
1195 ********** 0.00000
1196 ********** 0.00000
1197 ********** 0.00000
1198 ********** 0.00000
1199 ********** 0.00000
1200 ********** 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 ********** 2.00000
65 ********** 2.00000
66 ********** 2.00000
67 ********** 2.00000
68 ********** 2.00000
69 ********** 2.00000
70 ********** 2.00000
71 ********** 2.00000
72 ********** 2.00000
73 ********** 2.00000
74 ********** 2.00000
75 ********** 2.00000
76 ********** 2.00000
77 ********** 2.00000
78 ********** 2.00000
79 ********** 2.00000
80 ********** 2.00000
81 ********** 2.00000
82 ********** 2.00000
83 ********** 2.00000
84 ********** 2.00000
85 ********** 2.00000
86 ********** 2.00000
87 ********** 2.00000
88 ********** 2.00000
89 ********** 2.00000
90 ********** 2.00000
91 ********** 2.00000
92 ********** 2.00000
93 ********** 2.00000
94 ********** 2.00000
95 ********** 2.00000
96 ********** 2.00000
97 ********** 2.00000
98 ********** 2.00000
99 ********** 2.00000
100 ********** 2.00000
101 ********** 2.00000
102 ********** 2.00000
103 ********** 2.00000
104 ********** 2.00000
105 ********** 2.00000
106 ********** 2.00000
107 ********** 2.00000
108 ********** 2.00000
109 ********** 2.00000
110 ********** 2.00000
111 ********** 2.00000
112 ********** 2.00000
113 ********** 2.00000
114 ********** 2.00000
115 ********** 2.00000
116 ********** 2.00000
117 ********** 2.00000
118 ********** 2.00000
119 ********** 2.00000
120 ********** 2.00000
121 ********** 2.00000
122 ********** 2.00000
123 ********** 2.00000
124 ********** 2.00000
125 ********** 2.00000
126 ********** 2.00000
127 ********** 2.00000
128 ********** 2.00000
129 ********** 2.00000
130 ********** 2.00000
131 ********** 2.00000
132 ********** 2.00000
133 ********** 2.00000
134 ********** 2.00000
135 ********** 2.00000
136 ********** 2.00000
137 ********** 2.00000
138 ********** 2.00000
139 ********** 2.00000
140 ********** 2.00000
141 ********** 2.00000
142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
147 ********** 2.00000
148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
156 ********** 2.00000
157 ********** 2.00000
158 ********** 2.00000
159 ********** 2.00000
160 ********** 2.00000
161 ********** 2.00000
162 ********** 2.00000
163 ********** 2.00000
164 ********** 2.00000
165 ********** 2.00000
166 ********** 2.00000
167 ********** 2.00000
168 ********** 2.00000
169 ********** 2.00000
170 ********** 2.00000
171 ********** 2.00000
172 ********** 2.00000
173 ********** 2.00000
174 ********** 2.00000
175 ********** 2.00000
176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
179 ********** 2.00000
180 ********** 2.00000
181 ********** 2.00000
182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
189 ********** 2.00000
190 ********** 2.00000
191 ********** 2.00000
192 ********** 2.00000
193 ********** 2.00000
194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
197 ********** 2.00000
198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
201 ********** 2.00000
202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
209 ********** 2.00000
210 ********** 2.00000
211 ********** 2.00000
212 ********** 2.00000
213 ********** 2.00000
214 ********** 2.00000
215 ********** 2.00000
216 ********** 2.00000
217 ********** 2.00000
218 ********** 2.00000
219 ********** 2.00000
220 ********** 2.00000
221 ********** 2.00000
222 ********** 2.00000
223 ********** 2.00000
224 ********** 2.00000
225 ********** 2.00000
226 ********** 2.00000
227 ********** 2.00000
228 ********** 2.00000
229 ********** 2.00000
230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
237 ********** 2.00000
238 ********** 2.00000
239 ********** 2.00000
240 ********** 2.00000
241 ********** 2.00000
242 ********** 2.00000
243 ********** 2.00000
244 ********** 2.00000
245 ********** 2.00000
246 ********** 2.00000
247 ********** 2.00000
248 ********** 2.00000
249 ********** 2.00000
250 ********** 2.00000
251 ********** 2.00000
252 ********** 2.00000
253 ********** 2.00000
254 ********** 2.00000
255 ********** 2.00000
256 ********** 2.00000
257 ********** 2.00000
258 ********** 2.00000
259 ********** 2.00000
260 ********** 2.00000
261 ********** 2.00000
262 ********** 2.00000
263 ********** 2.00000
264 ********** 2.00000
265 ********** 2.00000
266 ********** 2.00000
267 ********** 2.00000
268 ********** 2.00000
269 ********** 2.00000
270 ********** 2.00000
271 ********** 2.00000
272 ********** 2.00000
273 ********** 2.00000
274 ********** 2.00000
275 ********** 2.00000
276 ********** 2.00000
277 ********** 2.00000
278 ********** 2.00000
279 ********** 2.00000
280 ********** 2.00000
281 ********** 2.00000
282 ********** 2.00000
283 ********** 2.00000
284 ********** 2.00000
285 ********** 2.00000
286 ********** 2.00000
287 ********** 2.00000
288 ********** 2.00000
289 ********** 2.00000
290 ********** 2.00000
291 ********** 2.00000
292 ********** 2.00000
293 ********** 2.00000
294 ********** 2.00000
295 ********** 2.00000
296 ********** 2.00000
297 -9945.8094 2.00000
298 -9742.6806 2.00000
299 -9592.6464 2.00000
300 -9485.1489 2.00000
301 -9378.5492 2.00000
302 -9261.4682 2.00000
303 -9127.7056 2.00000
304 -9001.7110 2.00000
305 -8982.2679 2.00000
306 -8940.5980 2.00000
307 -8784.3346 2.00000
308 -8616.5952 2.00000
309 -8598.1161 2.00000
310 -8545.2275 2.00000
311 -8369.3456 2.00000
312 -8284.6555 2.00000
313 -8223.7160 2.00000
314 -8208.9076 2.00000
315 -8180.6264 2.00000
316 -8133.6253 2.00000
317 -8115.3813 2.00000
318 -7950.8719 2.00000
319 -7674.6345 2.00000
320 -7587.6438 2.00000
321 -7526.3563 2.00000
322 -7444.5309 2.00000
323 -7302.6862 2.00000
324 -7257.9694 2.00000
325 -7249.7992 2.00000
326 -7127.0683 2.00000
327 -7029.9551 2.00000
328 -6955.4841 2.00000
329 -6936.3787 2.00000
330 -6803.4763 2.00000
331 -6719.8683 2.00000
332 -6707.4808 2.00000
333 -6638.9246 2.00000
334 -6560.3749 2.00000
335 -6476.5155 2.00000
336 -6450.9117 2.00000
337 -6432.7174 2.00000
338 -6361.3575 2.00000
339 -6335.3823 2.00000
340 -6254.2009 2.00000
341 -6222.5537 2.00000
342 -6046.6044 2.00000
343 -6020.6385 2.00000
344 -5971.7195 2.00000
345 -5920.7096 2.00000
346 -5855.0191 2.00000
347 -5819.3100 2.00000
348 -5787.9368 2.00000
349 -5748.8066 2.00000
350 -5710.9855 2.00000
351 -5693.3262 2.00000
352 -5680.6439 2.00000
353 -5661.7074 2.00000
354 -5596.5305 2.00000
355 -5571.4202 2.00000
356 -5485.9965 2.00000
357 -5465.8576 2.00000
358 -5395.7922 2.00000
359 -5350.5064 2.00000
360 -5336.2360 2.00000
361 -5268.6546 2.00000
362 -5180.8735 2.00000
363 -5145.7834 2.00000
364 -4994.3569 2.00000
365 -4975.2803 2.00000
366 -4937.6387 2.00000
367 -4915.8559 2.00000
368 -4882.5611 2.00000
369 -4827.6754 2.00000
370 -4762.2250 2.00000
371 -4691.0602 2.00000
372 -4664.7926 2.00000
373 -4606.7227 2.00000
374 -4585.8472 2.00000
375 -4560.6987 2.00000
376 -4528.9174 2.00000
377 -4444.7536 2.00000
378 -4425.1356 2.00000
379 -4403.6063 2.00000
380 -4339.4988 2.00000
381 -4265.1048 2.00000
382 -4238.4324 2.00000
383 -4219.8560 2.00000
384 -4200.6276 2.00000
385 -4177.2888 2.00000
386 -4119.8177 2.00000
387 -4089.1946 2.00000
388 -4079.0180 2.00000
389 -4029.2013 2.00000
390 -4021.9650 2.00000
391 -3991.4951 2.00000
392 -3963.3862 2.00000
393 -3925.0520 2.00000
394 -3871.9792 2.00000
395 -3870.2227 2.00000
396 -3845.9953 2.00000
397 -3718.1553 2.00000
398 -3656.7518 2.00000
399 -3609.4137 2.00000
400 -3562.7931 2.00000
401 -3548.4750 2.00000
402 -3521.2782 2.00000
403 -3487.4124 2.00000
404 -3413.8778 2.00000
405 -3365.0702 2.00000
406 -3342.8962 2.00000
407 -3308.2084 2.00000
408 -3297.3592 2.00000
409 -3254.8482 2.00000
410 -3230.6455 2.00000
411 -3196.7560 2.00000
412 -3109.2019 2.00000
413 -3055.8429 2.00000
414 -3005.2350 2.00000
415 -2981.0150 2.00000
416 -2963.0969 2.00000
417 -2950.6616 2.00000
418 -2839.3981 2.00000
419 -2776.1672 2.00000
420 -2745.5360 2.00000
421 -2710.7337 2.00000
422 -2686.1244 2.00000
423 -2668.1439 2.00000
424 -2617.7181 2.00000
425 -2601.8549 2.00000
426 -2556.4240 2.00000
427 -2513.2797 2.00000
428 -2474.7183 2.00000
429 -2463.9951 2.00000
430 -2444.9301 2.00000
431 -2397.2110 2.00000
432 -2387.1195 2.00000
433 -2360.0750 2.00000
434 -2289.4035 2.00000
435 -2279.8252 2.00000
436 -2205.4288 2.00000
437 -2152.5035 2.00000
438 -2146.2617 2.00000
439 -2133.9518 2.00000
440 -2111.6366 2.00000
441 -2093.0383 2.00000
442 -2042.8586 2.00000
443 -2037.6650 2.00000
444 -2028.2747 2.00000
445 -2003.0703 2.00000
446 -1977.6783 2.00000
447 -1947.3772 2.00000
448 -1894.3065 2.00000
449 -1863.1389 2.00000
450 -1853.8611 2.00000
451 -1789.9856 2.00000
452 -1768.4110 2.00000
453 -1746.4488 2.00000
454 -1724.1910 2.00000
455 -1694.4235 2.00000
456 -1672.0739 2.00000
457 -1657.5429 2.00000
458 -1625.8698 2.00000
459 -1602.2525 2.00000
460 -1587.6702 2.00000
461 -1580.8258 2.00000
462 -1547.6269 2.00000
463 -1521.5901 2.00000
464 -1503.9023 2.00000
465 -1469.5144 2.00000
466 -1455.6345 2.00000
467 -1435.5209 2.00000
468 -1431.6845 2.00000
469 -1418.8568 2.00000
470 -1411.5441 2.00000
471 -1399.3115 2.00000
472 -1389.5963 2.00000
473 -1358.0007 2.00000
474 -1346.9973 2.00000
475 -1345.1554 2.00000
476 -1324.4876 2.00000
477 -1302.9673 2.00000
478 -1293.3446 2.00000
479 -1253.0003 2.00000
480 -1247.2817 2.00000
481 -1225.5630 2.00000
482 -1200.5075 2.00000
483 -1186.9962 2.00000
484 -1179.2537 2.00000
485 -1158.9725 2.00000
486 -1153.7344 2.00000
487 -1145.3772 2.00000
488 -1109.7520 2.00000
489 -1092.5291 2.00000
490 -1081.4349 2.00000
491 -1079.5869 2.00000
492 -1072.9496 2.00000
493 -1056.5063 2.00000
494 -1046.7935 2.00000
495 -1033.0611 2.00000
496 -1022.7909 2.00000
497 -1014.5543 2.00000
498 -1010.1204 2.00000
499 -998.9572 2.00000
500 -969.7731 2.00000
501 -948.1384 2.00000
502 -933.6331 2.00000
503 -923.1996 2.00000
504 -911.6491 2.00000
505 -894.2383 2.00000
506 -873.0064 2.00000
507 -864.5920 2.00000
508 -852.8990 2.00000
509 -838.2544 2.00000
510 -825.8198 2.00000
511 -819.5017 2.00000
512 -790.7785 2.00000
513 -783.8105 2.00000
514 -764.6193 2.00000
515 -752.3010 2.00000
516 -748.7858 2.00000
517 -738.4521 2.00000
518 -719.5212 2.00000
519 -710.9463 2.00000
520 -704.3265 2.00000
521 -699.1687 2.00000
522 -689.3228 2.00000
523 -683.7645 2.00000
524 -679.2109 2.00000
525 -667.0585 2.00000
526 -657.8915 2.00000
527 -647.5796 2.00000
528 -643.5068 2.00000
529 -640.7414 2.00000
530 -634.8165 2.00000
531 -631.1066 2.00000
532 -627.2459 2.00000
533 -620.2803 2.00000
534 -607.8352 2.00000
535 -606.0243 2.00000
536 -591.5751 2.00000
537 -574.7074 2.00000
538 -569.7296 2.00000
539 -556.1129 2.00000
540 -550.1524 2.00000
541 -545.9457 2.00000
542 -542.1606 2.00000
543 -532.0100 2.00000
544 -530.6999 2.00000
545 -525.7469 2.00000
546 -521.2480 2.00000
547 -519.3673 2.00000
548 -516.0168 2.00000
549 -508.1894 2.00000
550 -500.6588 2.00000
551 -491.8620 2.00000
552 -486.0744 2.00000
553 -479.3365 2.00000
554 -475.1286 2.00000
555 -466.5308 2.00000
556 -460.6087 2.00000
557 -451.9556 2.00000
558 -445.8216 2.00000
559 -440.6255 2.00000
560 -436.2656 2.00000
561 -432.8981 2.00000
562 -428.9155 2.00000
563 -427.9303 2.00000
564 -419.0395 2.00000
565 -410.4903 2.00000
566 -405.0858 2.00000
567 -402.2100 2.00000
568 -397.8036 2.00000
569 -391.7649 2.00000
570 -387.7921 2.00000
571 -383.9152 2.00000
572 -383.6141 2.00000
573 -371.0024 2.00000
574 -362.3646 2.00000
575 -360.7830 2.00000
576 -358.0964 2.00000
577 -354.0035 2.00000
578 -348.8839 2.00000
579 -345.2909 2.00000
580 -337.5375 2.00000
581 -332.5799 2.00000
582 -328.3769 2.00000
583 -325.3904 2.00000
584 -318.8156 2.00000
585 -312.7559 2.00000
586 -305.3620 2.00000
587 -299.4862 2.00000
588 -294.3153 2.00000
589 -288.3250 2.00000
590 -283.8212 2.00000
591 -279.0943 2.00000
592 -273.2128 2.00000
593 -268.6287 2.00000
594 -263.3858 2.00000
595 -260.6733 2.00000
596 -253.5574 2.00000
597 -252.9681 2.00000
598 -249.2344 2.00000
599 -247.8968 2.00000
600 -243.8609 2.00000
601 -239.3763 2.00000
602 -232.8470 2.00000
603 -230.5953 2.00000
604 -224.6823 2.00000
605 -220.4976 2.00000
606 -217.6523 2.00000
607 -215.4558 2.00000
608 -208.9627 2.00000
609 -205.8264 2.00000
610 -203.1806 2.00000
611 -199.6322 2.00000
612 -197.1147 2.00000
613 -192.3808 2.00000
614 -189.5743 2.00000
615 -187.0495 2.00000
616 -181.6043 2.00000
617 -179.0593 2.00000
618 -175.3792 2.00000
619 -171.4421 2.00000
620 -169.7691 2.00000
621 -166.9652 2.00000
622 -163.6196 2.00000
623 -161.3771 2.00000
624 -159.5128 2.00000
625 -157.3709 2.00000
626 -154.4582 2.00000
627 -152.9680 2.00000
628 -150.4994 2.00000
629 -147.0713 2.00000
630 -146.3399 2.00000
631 -143.3576 2.00000
632 -139.3309 2.00000
633 -138.2348 2.00000
634 -132.7771 2.00000
635 -132.0620 2.00000
636 -128.6790 2.00000
637 -122.7391 2.00000
638 -119.4924 2.00000
639 -116.7394 2.00000
640 -114.5283 2.00000
641 -112.4630 2.00000
642 -108.5336 2.00000
643 -104.1377 2.00000
644 -102.0588 2.00000
645 -99.0875 2.00000
646 -97.5068 2.00000
647 -94.0745 2.00000
648 -92.0722 2.00000
649 -90.0216 2.00000
650 -89.2417 2.00000
651 -88.3336 2.00000
652 -85.5894 2.00000
653 -84.4204 2.00000
654 -81.8707 2.00000
655 -77.8729 2.00000
656 -76.2838 2.00000
657 -75.3487 2.00000
658 -73.7159 2.00000
659 -72.2642 2.00000
660 -71.2711 2.00000
661 -69.9147 2.00000
662 -68.9976 2.00000
663 -68.4123 2.00000
664 -67.6114 2.00000
665 -66.0527 2.00000
666 -65.1120 2.00000
667 -63.2138 2.00000
668 -62.0840 2.00000
669 -60.9162 2.00000
670 -60.4280 2.00000
671 -59.0360 2.00000
672 -57.9834 2.00000
673 -57.5782 2.00000
674 -56.9122 2.00000
675 -56.2047 2.00000
676 -54.9659 2.00000
677 -54.6818 2.00000
678 -54.2600 2.00000
679 -53.8004 2.00000
680 -53.6233 2.00000
681 -53.3473 2.00000
682 -52.9103 2.00000
683 -52.5402 2.00000
684 -52.5077 2.00000
685 -52.2889 2.00000
686 -52.0467 2.00000
687 -51.7004 2.00000
688 -51.4631 2.00000
689 -51.2958 2.00000
690 -51.1694 2.00000
691 -50.9076 2.00000
692 -50.6150 2.00000
693 -50.3839 2.00000
694 -50.0730 2.00000
695 -50.0048 2.00000
696 -49.7947 2.00000
697 -49.5620 2.00000
698 -49.4889 2.00000
699 -49.1339 2.00000
700 -49.1007 2.00000
701 -49.0087 2.00000
702 -48.7568 2.00000
703 -48.6500 2.00000
704 -48.3958 2.00000
705 -48.2824 2.00000
706 -48.1435 2.00000
707 -48.1023 2.00000
708 -47.9514 2.00000
709 -47.6994 2.00000
710 -47.5569 2.00000
711 -47.3502 2.00000
712 -47.2263 2.00000
713 -47.1350 2.00000
714 -46.8379 2.00000
715 -46.8264 2.00000
716 -46.5731 2.00000
717 -46.4659 2.00000
718 -46.2316 2.00000
719 -46.1316 2.00000
720 -46.0398 2.00000
721 -45.8242 2.00000
722 -45.7109 2.00000
723 -45.5642 2.00000
724 -45.3605 2.00000
725 -45.3409 2.00000
726 -45.1593 2.00000
727 -45.0120 2.00000
728 -44.9680 2.00000
729 -44.7928 2.00000
730 -44.6164 2.00000
731 -44.4285 2.00000
732 -44.2825 2.00000
733 -44.1825 2.00000
734 -44.0174 2.00000
735 -43.8645 2.00000
736 -43.7404 2.00000
737 -43.5942 2.00000
738 -43.2243 2.00000
739 -43.1106 2.00000
740 -42.8937 2.00000
741 -42.7169 2.00000
742 -42.5703 2.00000
743 -42.3141 2.00000
744 -42.1813 2.00000
745 -41.9430 2.00000
746 -41.7159 2.00000
747 -41.5695 2.00000
748 -41.3713 2.00000
749 -41.1884 2.00000
750 -40.9393 2.00000
751 -40.8104 2.00000
752 -40.5541 2.00000
753 -40.4062 2.00000
754 -40.1279 2.00000
755 -40.0667 2.00000
756 -39.6530 2.00000
757 -39.4428 2.00000
758 -39.2847 2.00000
759 -38.9428 2.00000
760 -38.8477 2.00000
761 -38.6270 2.00000
762 -38.4533 2.00000
763 -38.2014 2.00000
764 -37.8469 2.00000
765 -37.6590 2.00000
766 -37.2946 2.00000
767 -36.9286 2.00000
768 -36.6051 2.00000
769 -36.3041 2.00000
770 -35.8283 2.00000
771 -35.7231 2.00000
772 -35.2142 2.00000
773 -35.0271 2.00000
774 -34.7043 2.00000
775 -34.1619 2.00000
776 -33.8722 2.00000
777 -33.6595 2.00000
778 -33.3553 2.00000
779 -33.1800 2.00000
780 -32.3776 2.00000
781 -31.8543 2.00000
782 -31.6474 2.00000
783 -31.4564 2.00000
784 -30.8463 2.00000
785 -30.1677 2.00000
786 -29.6470 2.00000
787 -29.2926 2.00000
788 -28.5654 2.00000
789 -27.9080 2.00000
790 -27.2811 2.00000
791 -26.8083 2.00000
792 -26.2195 2.00000
793 -25.5173 2.00000
794 -24.9829 2.00000
795 -24.1834 2.00000
796 -23.6760 2.00000
797 -23.3512 2.00000
798 -22.1431 2.00000
799 -21.5053 2.00000
800 -21.2471 2.00000
801 -19.3094 2.00000
802 -19.1179 2.00000
803 -18.2932 2.00000
804 -17.2101 2.00000
805 -15.3335 2.00000
806 -14.8441 2.00000
807 -12.9534 2.00000
808 -10.9518 2.00000
809 -9.5708 2.00000
810 -9.1959 2.00000
811 -7.8385 2.00000
812 -6.6150 2.00000
813 -6.3419 2.00000
814 -5.5564 2.00000
815 -5.2810 2.00000
816 -4.5316 2.00000
817 -3.3458 2.00000
818 -2.7392 2.00000
819 -2.4619 2.00000
820 -1.0371 2.00000
821 -0.6722 2.00000
822 0.6913 2.00000
823 1.6815 2.00000
824 3.2058 2.00000
825 4.0376 2.00000
826 4.5848 2.00000
827 6.5567 2.00000
828 7.1131 2.00000
829 7.7215 2.00000
830 9.0156 2.00000
831 9.9212 2.00000
832 10.6654 2.00000
833 11.6811 2.00000
834 12.6151 2.00000
835 15.5117 2.00000
836 17.1855 2.00000
837 18.4561 2.00000
838 19.7246 2.00000
839 21.7820 2.00000
840 22.8090 2.00000
841 24.0696 2.00000
842 24.7649 2.00000
843 25.8642 2.00000
844 26.9461 2.00000
845 28.2276 2.00000
846 30.4360 2.00000
847 31.5288 2.00000
848 34.7695 2.00000
849 37.0566 2.00000
850 40.6657 2.00000
851 45.5523 2.00000
852 47.9861 2.00000
853 50.0904 2.00000
854 52.2798 2.00000
855 57.9717 2.00000
856 60.6824 2.00000
857 67.7927 2.00000
858 70.9315 2.00000
859 74.6637 2.00000
860 77.6081 2.00000
861 80.2078 2.00000
862 81.7411 2.00000
863 89.3642 2.00000
864 93.7278 2.00000
865 104.6373 2.00000
866 110.7462 2.00000
867 120.8838 2.00000
868 127.2469 2.00000
869 129.4032 2.00000
870 133.9676 2.00000
871 135.1167 2.00000
872 139.5034 2.00000
873 143.0098 2.00000
874 156.2938 2.00000
875 178.1848 2.00000
876 186.7830 2.00000
877 202.2486 2.00000
878 205.4114 2.00000
879 208.5116 2.00000
880 214.5384 2.00000
881 216.6171 2.00000
882 230.9801 2.00000
883 236.6075 2.00000
884 245.3599 2.00000
885 276.8932 2.00000
886 284.5046 2.00000
887 293.6843 2.00000
888 299.4712 2.00000
889 303.8560 2.00000
890 323.5099 2.00000
891 330.9063 2.00000
892 332.2353 2.00000
893 351.0509 2.00000
894 355.8462 2.00000
895 366.8572 2.00000
896 370.0283 2.00000
897 384.3439 2.00000
898 386.4411 2.00000
899 392.5969 2.00000
900 422.7552 2.00000
901 427.6778 2.00000
902 436.1869 2.00000
903 454.3985 2.00000
904 479.2774 2.00000
905 495.3187 2.00000
906 506.9174 2.00000
907 532.1591 2.00000
908 587.4038 2.00000
909 612.0467 2.00000
910 618.8608 2.00000
911 634.3946 2.00000
912 669.2543 2.00000
913 702.7160 2.00000
914 710.2105 2.00000
915 716.2233 2.00000
916 731.0650 2.00000
917 787.6309 2.00000
918 843.9183 2.00000
919 869.9846 2.00000
920 885.6883 2.00000
921 913.7565 2.00000
922 935.8896 2.00000
923 974.2650 2.00000
924 982.9370 2.00000
925 1005.6081 2.00000
926 1078.9319 2.00000
927 1170.8234 2.00000
928 1233.8815 2.00000
929 1280.2461 2.00000
930 1309.5105 2.00000
931 1319.7333 2.00000
932 1358.7578 2.00000
933 1408.1998 2.00000
934 1457.8718 2.00000
935 1504.2802 2.00000
936 1524.0549 2.00000
937 1550.1174 2.00000
938 1570.7021 2.00000
939 1595.3226 2.00000
940 1614.2126 2.00000
941 1773.2780 2.00000
942 1801.0897 2.00000
943 1841.0607 2.00000
944 1936.8451 2.00000
945 1999.5710 2.00000
946 2086.8923 2.00000
947 2249.8993 2.00000
948 2304.0913 2.00000
949 2314.8997 2.00000
950 2346.1906 2.00000
951 2398.3673 2.00000
952 2399.9695 2.00000
953 2450.3904 2.00000
954 2559.8278 2.00000
955 2583.8637 2.00000
956 2606.7009 1.00000
957 2632.7084 0.00000
958 2722.2197 0.00000
959 2753.3194 0.00000
960 2809.8196 0.00000
961 2872.4551 0.00000
962 2936.6793 0.00000
963 2963.7599 0.00000
964 2982.4537 0.00000
965 3039.1292 0.00000
966 3179.5779 0.00000
967 3215.7158 0.00000
968 3279.1648 0.00000
969 3313.9543 0.00000
970 3415.3236 0.00000
971 3442.2164 0.00000
972 3495.4075 0.00000
973 3513.3497 0.00000
974 3519.4959 0.00000
975 3578.8566 0.00000
976 3609.9271 0.00000
977 3625.0537 0.00000
978 3729.2687 0.00000
979 3753.8845 0.00000
980 3817.3870 0.00000
981 3836.6174 0.00000
982 3947.9087 0.00000
983 4005.5999 0.00000
984 4063.6281 0.00000
985 4132.6805 0.00000
986 4153.0171 0.00000
987 4173.7664 0.00000
988 4228.7673 0.00000
989 4359.4039 0.00000
990 4405.7169 0.00000
991 4496.0786 0.00000
992 4546.3508 0.00000
993 4610.2518 0.00000
994 4737.4002 0.00000
995 4760.5859 0.00000
996 4806.1651 0.00000
997 4864.3964 0.00000
998 4944.8381 0.00000
999 4968.3996 0.00000
1000 5065.4912 0.00000
1001 5096.0978 0.00000
1002 5140.4969 0.00000
1003 5295.3676 0.00000
1004 5360.9006 0.00000
1005 5405.6283 0.00000
1006 5471.0502 0.00000
1007 5575.8317 0.00000
1008 5641.8522 0.00000
1009 5679.1097 0.00000
1010 5750.9482 0.00000
1011 5943.2330 0.00000
1012 6038.0135 0.00000
1013 6078.0141 0.00000
1014 6271.3423 0.00000
1015 6370.7329 0.00000
1016 6513.3099 0.00000
1017 6594.8084 0.00000
1018 6641.4119 0.00000
1019 6796.2504 0.00000
1020 6871.0905 0.00000
1021 6908.7843 0.00000
1022 7044.4141 0.00000
1023 7110.5106 0.00000
1024 7264.4396 0.00000
1025 7466.4035 0.00000
1026 7659.7743 0.00000
1027 7767.1489 0.00000
1028 7849.6847 0.00000
1029 7877.6471 0.00000
1030 7926.2506 0.00000
1031 8029.3891 0.00000
1032 8097.2878 0.00000
1033 8355.5856 0.00000
1034 8448.5963 0.00000
1035 8467.1966 0.00000
1036 8569.3143 0.00000
1037 8777.7006 0.00000
1038 8863.8078 0.00000
1039 9033.3570 0.00000
1040 9099.8179 0.00000
1041 9151.5407 0.00000
1042 9199.9031 0.00000
1043 9273.5138 0.00000
1044 9405.1446 0.00000
1045 9472.6957 0.00000
1046 9475.8262 0.00000
1047 9625.4852 0.00000
1048 9686.6163 0.00000
1049 9843.9321 0.00000
1050 10106.4436 0.00000
1051 10340.4542 0.00000
1052 10424.8652 0.00000
1053 10524.3182 0.00000
1054 10644.4638 0.00000
1055 10801.7924 0.00000
1056 10864.7897 0.00000
1057 10986.0960 0.00000
1058 11082.2664 0.00000
1059 11187.7105 0.00000
1060 11468.8838 0.00000
1061 11635.0300 0.00000
1062 11760.8716 0.00000
1063 11790.2088 0.00000
1064 12056.7947 0.00000
1065 12445.4724 0.00000
1066 12511.4539 0.00000
1067 12636.5538 0.00000
1068 12773.2310 0.00000
1069 12834.6431 0.00000
1070 12958.8473 0.00000
1071 13083.9731 0.00000
1072 13086.4069 0.00000
1073 13136.3598 0.00000
1074 13397.8125 0.00000
1075 13611.0964 0.00000
1076 13777.2963 0.00000
1077 13937.5996 0.00000
1078 14241.8509 0.00000
1079 14311.0815 0.00000
1080 14559.4235 0.00000
1081 14881.6741 0.00000
1082 15038.4449 0.00000
1083 15143.0952 0.00000
1084 15560.4763 0.00000
1085 15693.6958 0.00000
1086 15813.5287 0.00000
1087 15992.9688 0.00000
1088 16157.5085 0.00000
1089 16651.8774 0.00000
1090 16735.3243 0.00000
1091 16941.6043 0.00000
1092 17165.6338 0.00000
1093 17330.2293 0.00000
1094 17489.0496 0.00000
1095 18095.8826 0.00000
1096 18347.8847 0.00000
1097 18421.5929 0.00000
1098 18817.5097 0.00000
1099 18977.6237 0.00000
1100 19418.7862 0.00000
1101 19750.9589 0.00000
1102 19854.2630 0.00000
1103 19984.0260 0.00000
1104 20510.0828 0.00000
1105 20886.8619 0.00000
1106 21247.5987 0.00000
1107 21924.8532 0.00000
1108 22067.1055 0.00000
1109 22457.5323 0.00000
1110 22574.0927 0.00000
1111 22864.8253 0.00000
1112 23179.2418 0.00000
1113 23663.0223 0.00000
1114 23724.3418 0.00000
1115 24016.0140 0.00000
1116 24937.2930 0.00000
1117 25418.5964 0.00000
1118 25501.3565 0.00000
1119 25608.9575 0.00000
1120 26708.1902 0.00000
1121 27599.8961 0.00000
1122 27759.2764 0.00000
1123 28072.2876 0.00000
1124 28850.5785 0.00000
1125 28949.3369 0.00000
1126 29506.5493 0.00000
1127 29697.7056 0.00000
1128 29987.1600 0.00000
1129 30745.3457 0.00000
1130 30876.5719 0.00000
1131 31368.5510 0.00000
1132 31929.5044 0.00000
1133 32413.6946 0.00000
1134 33621.4553 0.00000
1135 33775.3042 0.00000
1136 34715.0437 0.00000
1137 34808.7166 0.00000
1138 35494.8460 0.00000
1139 36726.3903 0.00000
1140 37606.6923 0.00000
1141 37899.1406 0.00000
1142 38518.8369 0.00000
1143 39939.2630 0.00000
1144 40746.3844 0.00000
1145 41061.8038 0.00000
1146 42131.7084 0.00000
1147 42947.4088 0.00000
1148 44201.9972 0.00000
1149 44634.7774 0.00000
1150 45954.2529 0.00000
1151 46948.6623 0.00000
1152 47883.9910 0.00000
1153 49314.6764 0.00000
1154 50691.2652 0.00000
1155 51943.8826 0.00000
1156 52477.6139 0.00000
1157 53769.0014 0.00000
1158 54744.6473 0.00000
1159 56508.7202 0.00000
1160 58838.4620 0.00000
1161 61293.9622 0.00000
1162 63404.9774 0.00000
1163 64516.3155 0.00000
1164 66449.8901 0.00000
1165 68322.8250 0.00000
1166 70916.7806 0.00000
1167 72543.6131 0.00000
1168 79222.5981 0.00000
1169 82534.0099 0.00000
1170 83487.8598 0.00000
1171 86730.6647 0.00000
1172 87476.8147 0.00000
1173 92256.2556 0.00000
1174 97794.1316 0.00000
1175 ********** 0.00000
1176 ********** 0.00000
1177 ********** 0.00000
1178 ********** 0.00000
1179 ********** 0.00000
1180 ********** 0.00000
1181 ********** 0.00000
1182 ********** 0.00000
1183 ********** 0.00000
1184 ********** 0.00000
1185 ********** 0.00000
1186 ********** 0.00000
1187 ********** 0.00000
1188 ********** 0.00000
1189 ********** 0.00000
1190 ********** 0.00000
1191 ********** 0.00000
1192 ********** 0.00000
1193 ********** 0.00000
1194 ********** 0.00000
1195 ********** 0.00000
1196 ********** 0.00000
1197 ********** 0.00000
1198 ********** 0.00000
1199 ********** 0.00000
1200 ********** 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-30.016 0.058 -0.071 0.006 -0.001 -29.531 0.056 -0.069
0.058 -30.193 0.006 0.065 0.006 0.056 -29.701 0.006
-0.071 0.006 -30.120 0.032 -0.058 -0.069 0.006 -29.632
0.006 0.065 0.032 -30.071 0.055 0.005 0.063 0.031
-0.001 0.006 -0.058 0.055 -30.025 -0.001 0.006 -0.056
-29.531 0.056 -0.069 0.005 -0.001 -29.028 0.054 -0.066
0.056 -29.701 0.006 0.063 0.006 0.054 -29.193 0.006
-0.069 0.006 -29.632 0.031 -0.056 -0.066 0.006 -29.125
0.005 0.063 0.031 -29.584 0.053 0.005 0.061 0.030
-0.001 0.006 -0.056 0.053 -29.540 -0.001 0.005 -0.054
-0.012 -0.001 0.016 -0.014 -0.015 -0.011 -0.001 0.017
-0.021 -0.002 0.029 -0.025 -0.026 -0.020 -0.003 0.029
0.015 -0.030 -0.013 0.001 -0.024 0.015 -0.030 -0.013
0.001 0.021 -0.033 0.017 0.001 0.000 0.021 -0.033
0.020 0.001 -0.007 -0.029 0.014 0.019 0.000 -0.007
0.017 -0.032 -0.014 0.000 -0.025 0.016 -0.032 -0.014
0.000 0.023 -0.036 0.018 0.001 0.000 0.023 -0.036
0.023 0.000 -0.008 -0.031 0.016 0.022 0.000 -0.008
total augmentation occupancy for first ion, spin component: 1
90.222 -3.468 0.552 -6.210 3.725 -83.513 3.687 -0.108 6.209 -3.752 1.598 -0.779 0.518 0.515 -0.099 -0.362
-3.468 95.170 -5.561 0.591 1.463 3.376 -88.105 6.048 -0.729 -1.247 -3.276 2.004 -0.343 -0.055 0.334 0.089
0.552 -5.561 97.605 0.219 0.607 -0.693 5.259 -90.073 -0.125 -0.180 -0.052 -0.479 0.113 -0.514 0.420 -0.232
-6.210 0.591 0.219 111.126 0.782 5.676 -0.778 0.020 ******* -0.553 6.335 -3.618 -0.289 0.366 0.073 0.240
3.725 1.463 0.607 0.782 91.648 -4.075 -1.679 -0.201 -1.102 -85.320 0.575 0.014 0.092 -0.075 -0.253 -0.064
-83.513 3.376 -0.693 5.676 -4.075 78.095 -3.537 0.270 -5.638 4.100 -1.597 0.749 -0.536 -0.516 0.118 0.372
3.687 -88.105 5.259 -0.778 -1.679 -3.537 82.433 -5.736 0.914 1.476 3.713 -2.246 0.311 0.079 -0.318 -0.077
-0.108 6.048 -90.073 0.020 -0.201 0.270 -5.736 84.062 -0.088 -0.155 0.166 0.372 -0.158 0.501 -0.389 0.248
6.209 -0.729 -0.125 ******* -1.102 -5.638 0.914 -0.088 99.266 0.894 -6.319 3.558 0.280 -0.327 -0.085 -0.237
-3.752 -1.247 -0.180 -0.553 -85.320 4.100 1.476 -0.155 0.894 80.302 -0.685 0.073 -0.099 0.093 0.221 0.068
1.598 -3.276 -0.052 6.335 0.575 -1.597 3.713 0.166 -6.319 -0.685 15.604 -8.661 -0.010 0.266 0.034 -0.081
-0.779 2.004 -0.479 -3.618 0.014 0.749 -2.246 0.372 3.558 0.073 -8.661 5.109 0.006 -0.122 -0.012 0.035
0.518 -0.343 0.113 -0.289 0.092 -0.536 0.311 -0.158 0.280 -0.099 -0.010 0.006 0.282 0.016 0.012 -0.138
0.515 -0.055 -0.514 0.366 -0.075 -0.516 0.079 0.501 -0.327 0.093 0.266 -0.122 0.016 0.405 -0.031 -0.016
-0.099 0.334 0.420 0.073 -0.253 0.118 -0.318 -0.389 -0.085 0.221 0.034 -0.012 0.012 -0.031 0.216 -0.015
-0.362 0.089 -0.232 0.240 -0.064 0.372 -0.077 0.248 -0.237 0.068 -0.081 0.035 -0.138 -0.016 -0.015 0.114
-0.317 0.152 0.328 -0.201 0.031 0.336 -0.146 -0.310 0.179 -0.038 -0.199 0.106 -0.016 -0.227 0.028 0.021
0.325 -0.104 -0.361 -0.082 0.093 -0.329 0.086 0.359 0.086 -0.065 -0.083 0.052 -0.011 0.028 -0.089 0.005
------------------------ 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 5974.79711 5974.79711 5974.79711
Ewald 46328.29131 44995.35355************ -290.89498 -26.86565 41.15629
Hartree314434.35577227670.32275************ -67.56800 1811.34478 55.71601
E(xc) -8534.57291 -8541.57482 -8549.25721 -1.29930 -0.85687 2.00308
Local ************************236875.09080 214.94272 152.11862 -335.44324
n-local************************************************************************
augment 33771.44098 33736.47479 34197.69467 85.10327 38.17202 -45.54439
Kinetic 30332.04707 30667.70904 31493.68999 -44.67952 57.99481 -37.94784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ******************************************************************************************
in kB ******************************************************************************************
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2958.86
direct lattice vectors reciprocal lattice vectors
4.855040000 0.000000000 0.000000000 0.205971526 0.005401468 0.000000000
-0.633700610 24.164592240 0.000000000 0.000000000 0.041382863 0.000000000
0.000000000 0.000000000 25.220428260 0.000000000 0.000000000 0.039650397
length of vectors
4.855040000 24.172900004 25.220428260 0.206042339 0.041382863 0.039650397
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.380E+02 0.615E+03 0.176E+04 -.619E+00 0.262E+01 -.107E+04 -.819E+08 -.277E+08 0.105E+09 -.374E+02 -.622E+03 -.685E+03
0.126E+02 0.668E+03 -.917E+03 -.102E+01 0.276E+01 0.107E+04 -.604E+08 -.140E+09 -.641E+07 -.127E+02 -.672E+03 -.166E+03
0.230E+02 0.953E+03 0.178E+04 -.152E+01 0.309E+01 -.309E-03 -.429E+08 0.264E+07 -.289E+08 -.122E+02 -.957E+03 -.179E+04
0.139E+02 0.699E+03 0.129E+04 -.232E+01 0.281E+01 -.107E+04 0.149E+09 0.128E+09 0.368E+08 -.129E+02 -.717E+03 -.219E+03
-.600E+01 0.123E+04 -.343E+03 -.179E+01 0.284E+01 0.107E+04 0.954E+08 -.827E+08 0.297E+08 0.378E+01 -.125E+04 -.739E+03
0.163E+01 0.905E+03 -.285E+04 -.172E+02 0.717E+01 0.160E+04 -.303E+09 0.210E+08 -.830E+07 -.766E+00 -.923E+03 0.137E+04
0.281E+02 0.546E+03 0.192E+04 -.130E+02 -.214E+01 -.160E+04 0.666E+08 0.278E+08 0.363E+08 -.262E+02 -.565E+03 -.446E+03
-.490E+01 0.124E+04 0.143E+04 -.153E+01 0.309E+01 -.135E-02 0.619E+08 -.253E+08 0.145E+09 0.706E+01 -.126E+04 -.144E+04
-.217E+02 0.143E+04 0.111E+04 0.148E+01 -.307E+01 0.536E+03 0.949E+08 -.123E+09 0.160E+09 0.192E+02 -.144E+04 -.166E+04
-.158E+01 0.106E+04 0.144E+04 0.150E+01 -.309E+01 -.536E+03 -.186E+08 0.914E+07 0.190E+09 0.405E+01 -.106E+04 -.906E+03
-.209E+02 0.820E+03 0.153E+04 -.165E+01 0.404E+01 -.107E+04 0.223E+08 0.954E+08 0.637E+08 0.197E+02 -.829E+03 -.455E+03
-.578E+01 0.113E+04 -.621E+03 -.172E+01 0.370E+01 0.107E+04 0.108E+09 -.339E+09 0.196E+09 0.472E+01 -.114E+04 -.457E+03
-.335E+01 0.584E+03 -.321E+04 -.480E+00 -.472E+00 0.160E+04 0.658E+08 -.202E+09 0.947E+08 0.586E+01 -.596E+03 0.171E+04
0.138E+01 0.522E+03 0.222E+04 0.140E+01 0.120E+01 -.162E+04 -.183E+09 0.805E+08 -.205E+09 0.455E+01 -.526E+03 -.725E+03
-.998E+01 0.130E+04 0.168E+04 -.153E+01 0.309E+01 -.885E-03 -.631E+08 -.492E+08 -.146E+09 0.848E+01 -.131E+04 -.169E+04
-.584E+01 0.106E+04 0.968E+03 0.152E+01 -.308E+01 0.536E+03 0.417E+08 -.274E+09 -.293E+09 0.623E+01 -.105E+04 -.152E+04
-.650E+01 0.952E+03 0.172E+04 0.153E+01 -.308E+01 -.536E+03 -.465E+08 -.489E+08 -.176E+09 0.516E+01 -.953E+03 -.119E+04
-.346E+02 0.621E+03 0.176E+04 -.244E+01 0.267E+01 -.107E+04 -.329E+08 -.117E+09 -.570E+08 0.363E+02 -.624E+03 -.685E+03
-.907E+01 0.664E+03 -.912E+03 -.203E+01 0.283E+01 0.107E+04 -.895E+08 0.215E+08 -.571E+07 0.997E+01 -.669E+03 -.174E+03
-.179E+02 0.961E+03 0.177E+04 -.153E+01 0.309E+01 -.912E-03 0.740E+07 -.811E+08 -.773E+07 0.103E+02 -.956E+03 -.179E+04
-.178E+02 0.107E+03 0.874E+03 -.933E+00 0.268E+01 -.107E+04 0.164E+09 0.484E+08 0.360E+08 0.175E+02 -.115E+03 0.208E+03
-.989E+01 0.326E+03 0.128E+03 -.148E+01 0.235E+01 0.107E+04 0.655E+08 -.394E+08 -.131E+08 0.959E+01 -.334E+03 -.120E+04
-.728E+01 0.349E+03 -.184E+04 0.198E+02 -.949E-01 0.158E+04 0.714E+08 0.750E+08 -.994E+08 -.163E+01 -.374E+03 0.406E+03
0.374E+01 0.103E+03 0.111E+04 0.190E+02 -.328E+01 -.158E+04 0.624E+08 0.795E+08 -.178E+09 -.524E+01 -.115E+03 0.325E+03
-.137E+02 0.205E+03 0.989E+03 -.153E+01 0.308E+01 0.668E-03 0.567E+08 0.531E+08 -.742E+08 0.157E+02 -.206E+03 -.101E+04
-.869E+01 0.716E+03 0.111E+04 0.156E+01 -.309E+01 0.536E+03 0.115E+08 -.308E+08 0.975E+07 0.707E+01 -.726E+03 -.167E+04
-.943E+01 0.422E+03 0.956E+03 0.156E+01 -.309E+01 -.536E+03 0.599E+08 0.526E+08 0.910E+08 0.975E+01 -.433E+03 -.412E+03
-.366E+02 0.433E+03 0.101E+04 -.125E+01 0.295E+01 -.107E+04 -.132E+09 -.218E+08 0.463E+08 0.402E+02 -.450E+03 0.712E+02
0.412E+01 0.800E+03 -.343E+02 -.111E+01 0.343E+01 0.107E+04 0.730E+08 0.232E+08 -.107E+09 -.414E+01 -.822E+03 -.105E+04
0.773E+01 0.750E+03 -.231E+04 0.280E+01 -.164E+02 0.161E+04 0.406E+08 -.779E+08 0.204E+09 -.890E+01 -.768E+03 0.855E+03
-.436E+02 0.290E+03 0.150E+04 -.263E+01 -.710E+01 -.160E+04 0.112E+09 0.163E+09 -.201E+09 0.461E+02 -.309E+03 -.570E+02
0.105E+01 0.765E+03 0.115E+04 -.153E+01 0.309E+01 0.170E-02 -.114E+09 -.346E+08 -.132E+09 0.149E+01 -.790E+03 -.117E+04
-.139E+02 0.128E+04 0.113E+04 0.154E+01 -.312E+01 0.536E+03 0.350E+08 -.645E+08 -.192E+08 0.120E+02 -.130E+04 -.169E+04
-.125E+02 0.867E+03 0.113E+04 0.152E+01 -.310E+01 -.536E+03 -.682E+08 -.202E+09 -.515E+08 0.124E+02 -.888E+03 -.593E+03
-.125E+02 0.700E+03 0.130E+04 -.729E+00 0.262E+01 -.107E+04 0.827E+08 0.423E+08 0.354E+08 0.138E+02 -.721E+03 -.227E+03
0.951E+01 0.123E+04 -.328E+03 -.125E+01 0.249E+01 0.107E+04 -.156E+09 -.396E+07 -.136E+09 -.396E+01 -.125E+04 -.750E+03
-.139E+01 0.906E+03 -.286E+04 0.214E+02 0.660E+01 0.159E+04 0.175E+09 0.286E+08 -.863E+07 0.375E+00 -.920E+03 0.138E+04
-.320E+02 0.568E+03 0.190E+04 0.164E+02 0.253E+01 -.159E+04 -.819E+08 0.943E+07 0.301E+08 0.274E+02 -.584E+03 -.438E+03
0.474E+01 0.123E+04 0.143E+04 -.153E+01 0.308E+01 0.226E-04 0.726E+08 0.223E+08 0.152E+09 -.582E+01 -.126E+04 -.144E+04
0.204E+02 0.144E+04 0.111E+04 0.157E+01 -.307E+01 0.536E+03 -.231E+09 0.128E+08 -.982E+07 -.178E+02 -.145E+04 -.166E+04
-.253E+01 0.106E+04 0.145E+04 0.156E+01 -.308E+01 -.536E+03 -.797E+08 0.881E+08 -.155E+09 -.247E+01 -.107E+04 -.913E+03
0.242E+02 0.800E+03 0.156E+04 -.141E+01 0.298E+01 -.107E+04 0.737E+08 0.102E+08 -.724E+08 -.210E+02 -.807E+03 -.484E+03
0.151E+01 0.110E+04 -.620E+03 -.134E+01 0.322E+01 0.107E+04 0.110E+08 -.238E+09 -.409E+08 -.168E+01 -.112E+04 -.452E+03
0.335E+01 0.561E+03 -.320E+04 0.119E+01 -.219E+02 0.160E+04 0.129E+09 0.144E+09 0.116E+09 -.508E+01 -.569E+03 0.170E+04
-.157E+00 0.518E+03 0.220E+04 0.276E+00 -.126E+02 -.159E+04 0.240E+08 0.277E+08 -.915E+08 -.366E+01 -.520E+03 -.729E+03
0.780E+01 0.129E+04 0.168E+04 -.153E+01 0.309E+01 0.221E-02 -.112E+09 0.141E+09 0.437E+08 -.691E+01 -.130E+04 -.169E+04
0.562E+00 0.104E+04 0.974E+03 0.153E+01 -.313E+01 0.536E+03 -.318E+08 0.538E+07 0.875E+08 -.375E+01 -.104E+04 -.153E+04
0.460E+01 0.947E+03 0.173E+04 0.153E+01 -.311E+01 -.536E+03 0.207E+09 -.349E+08 -.185E+09 -.532E+01 -.943E+03 -.120E+04
0.586E+01 -.649E+03 0.111E+04 -.187E+01 0.351E+01 -.107E+04 -.352E+08 0.470E+08 0.690E+08 -.537E+01 0.659E+03 -.438E+02
0.744E+00 -.886E+03 -.106E+03 -.142E+01 0.321E+01 0.107E+04 0.333E+08 -.524E+07 -.783E+08 0.127E+01 0.889E+03 -.976E+03
0.602E+00 -.297E+03 -.148E+04 -.809E+01 0.326E+01 0.160E+04 -.198E+08 0.244E+08 -.139E+09 0.571E+01 0.319E+03 0.732E+02
-.775E+01 -.202E+03 0.108E+04 -.106E+02 -.987E+01 -.161E+04 0.102E+09 0.129E+09 -.151E+09 0.132E+02 0.210E+03 0.345E+03
0.625E+01 -.106E+04 0.109E+04 -.153E+01 0.309E+01 -.180E-02 0.929E+07 -.121E+09 0.118E+09 -.754E+01 0.108E+04 -.109E+04
0.324E+01 -.599E+03 0.928E+03 0.150E+01 -.308E+01 0.536E+03 0.708E+07 0.509E+07 0.643E+08 -.223E+01 0.604E+03 -.149E+04
0.450E+00 -.468E+03 0.939E+03 0.150E+01 -.310E+01 -.536E+03 -.172E+09 0.147E+09 0.527E+08 0.136E+01 0.489E+03 -.391E+03
0.358E+01 -.229E+03 0.940E+03 -.206E+01 0.343E+01 -.107E+04 -.591E+08 0.503E+08 0.189E+09 -.403E+01 0.234E+03 0.139E+03
0.124E+00 -.265E+03 0.906E+02 -.216E+01 0.342E+01 0.107E+04 0.106E+09 -.510E+08 -.131E+09 -.159E+01 0.267E+03 -.116E+04
0.216E+01 0.544E+02 -.148E+04 -.673E+01 0.256E+01 0.160E+04 0.899E+08 0.645E+08 -.644E+08 0.288E+01 -.655E+02 0.803E+02
-.246E+02 0.413E+02 0.974E+03 0.295E+01 0.120E+02 -.161E+04 0.843E+08 0.105E+09 0.301E+08 0.252E+02 -.453E+02 0.447E+03
-.676E+01 -.375E+03 0.987E+03 -.153E+01 0.309E+01 -.250E-03 -.359E+08 0.428E+08 0.139E+09 0.458E+01 0.379E+03 -.101E+04
0.615E+00 0.838E+02 0.102E+04 0.151E+01 -.307E+01 0.536E+03 0.650E+08 0.851E+08 0.315E+08 -.118E+01 -.813E+02 -.158E+04
-.807E+01 -.236E+01 0.880E+03 0.153E+01 -.305E+01 -.536E+03 -.593E+08 -.482E+08 0.597E+08 -.288E+01 -.189E+00 -.334E+03
0.171E+02 0.843E+02 0.905E+03 -.211E+01 0.312E+01 -.107E+04 0.212E+08 -.412E+08 -.805E+08 -.174E+02 -.879E+02 0.169E+03
0.110E+02 0.325E+03 0.134E+03 -.156E+01 0.298E+01 0.107E+04 -.222E+08 -.288E+08 -.739E+08 -.101E+02 -.333E+03 -.121E+04
0.145E+01 0.344E+03 -.184E+04 -.135E+02 0.497E+01 0.160E+04 -.207E+09 0.212E+09 0.938E+06 0.338E+01 -.371E+03 0.407E+03
-.450E+01 0.982E+02 0.110E+04 -.132E+02 -.772E+01 -.160E+04 0.523E+08 0.219E+08 -.188E+09 0.420E+01 -.110E+03 0.330E+03
0.167E+02 0.214E+03 0.983E+03 -.153E+01 0.309E+01 -.168E-02 0.212E+08 0.638E+08 -.152E+09 -.161E+02 -.212E+03 -.100E+04
0.774E+01 0.717E+03 0.111E+04 0.149E+01 -.307E+01 0.536E+03 -.645E+08 0.269E+07 0.382E+07 -.656E+01 -.721E+03 -.167E+04
0.590E+01 0.420E+03 0.973E+03 0.149E+01 -.310E+01 -.536E+03 0.103E+09 -.227E+08 0.251E+08 -.905E+01 -.431E+03 -.429E+03
0.399E+02 0.421E+03 0.101E+04 -.182E+01 0.381E+01 -.107E+04 0.343E+08 -.284E+08 0.938E+06 -.408E+02 -.437E+03 0.697E+02
-.310E+01 0.793E+03 -.456E+02 -.196E+01 0.362E+01 0.107E+04 -.201E+09 -.688E+08 -.129E+09 0.528E+01 -.813E+03 -.103E+04
-.746E+01 0.748E+03 -.232E+04 -.289E+01 0.377E-01 0.160E+04 0.344E+08 0.100E+08 0.512E+07 0.100E+02 -.769E+03 0.867E+03
0.459E+02 0.291E+03 0.149E+04 0.331E+01 0.723E+01 -.162E+04 -.107E+09 0.202E+09 -.761E+08 -.463E+02 -.314E+03 -.382E+02
0.129E+01 0.764E+03 0.115E+04 -.153E+01 0.309E+01 -.484E-03 0.170E+08 -.920E+08 0.993E+07 -.344E+00 -.789E+03 -.117E+04
0.111E+02 0.128E+04 0.114E+04 0.152E+01 -.308E+01 0.536E+03 0.800E+08 -.600E+08 -.102E+08 -.118E+02 -.129E+04 -.169E+04
0.132E+02 0.869E+03 0.114E+04 0.153E+01 -.306E+01 -.536E+03 -.205E+09 0.101E+09 0.785E+07 -.136E+02 -.889E+03 -.604E+03
-.554E+01 -.862E+03 0.184E+04 -.136E+01 0.289E+01 -.107E+04 -.299E+08 -.148E+09 0.512E+08 0.109E+02 0.871E+03 -.761E+03
-.127E+02 -.117E+04 -.756E+03 -.165E+01 0.261E+01 0.107E+04 -.369E+08 0.155E+09 -.235E+08 0.142E+02 0.118E+04 -.332E+03
-.119E+02 -.101E+04 -.226E+04 0.798E+01 -.195E+02 0.158E+04 -.606E+08 -.131E+09 -.349E+09 0.102E+02 0.104E+04 0.780E+03
-.267E+01 -.590E+03 0.187E+04 0.114E+02 -.162E+02 -.158E+04 0.384E+08 -.291E+08 -.198E+09 0.600E+01 0.615E+03 -.407E+03
-.396E+01 -.128E+04 0.135E+04 -.153E+01 0.309E+01 0.205E-02 -.702E+08 0.320E+08 0.117E+09 0.212E+01 0.129E+04 -.136E+04
-.918E+01 -.154E+04 0.726E+03 0.154E+01 -.312E+01 0.536E+03 -.247E+09 -.390E+08 -.865E+08 0.452E+01 0.156E+04 -.127E+04
0.365E+01 -.132E+04 0.148E+04 0.155E+01 -.311E+01 -.536E+03 -.121E+09 -.987E+08 -.655E+07 -.411E+01 0.133E+04 -.935E+03
0.757E+01 -.965E+03 0.145E+04 -.789E+00 0.278E+01 -.107E+04 0.186E+08 0.566E+08 -.272E+08 -.504E+01 0.971E+03 -.377E+03
0.146E+02 -.134E+04 -.466E+03 -.822E+00 0.336E+01 0.107E+04 -.606E+08 -.246E+08 -.331E+08 -.156E+02 0.135E+04 -.625E+03
0.425E+01 -.716E+03 -.183E+04 0.111E+02 -.160E+01 0.162E+04 0.105E+09 -.113E+09 -.119E+09 -.768E+01 0.753E+03 0.380E+03
-.402E+01 -.459E+03 0.138E+04 -.104E+01 0.140E+01 -.160E+04 -.110E+09 0.287E+06 0.255E+08 -.887E+00 0.485E+03 0.515E+02
0.177E+02 -.153E+04 0.125E+04 -.152E+01 0.309E+01 0.257E-03 -.211E+08 -.739E+08 0.443E+08 -.136E+02 0.153E+04 -.126E+04
0.111E+02 -.131E+04 0.833E+03 0.156E+01 -.309E+01 0.536E+03 0.757E+08 0.351E+08 0.104E+08 -.110E+02 0.132E+04 -.138E+04
0.105E+01 -.107E+04 0.116E+04 0.153E+01 -.308E+01 -.536E+03 -.624E+08 0.425E+07 -.907E+08 -.195E+01 0.109E+04 -.622E+03
-.405E+01 -.639E+03 0.111E+04 -.117E+01 0.278E+01 -.107E+04 0.216E+08 0.528E+07 -.187E+08 0.527E+01 0.650E+03 -.413E+02
0.389E+01 -.898E+03 -.108E+03 -.162E+01 0.240E+01 0.107E+04 -.234E+08 0.621E+08 -.150E+09 -.258E+01 0.901E+03 -.974E+03
-.909E+00 -.312E+03 -.148E+04 0.147E+02 -.103E+02 0.157E+04 -.235E+09 0.244E+09 0.284E+09 -.554E+01 0.332E+03 0.880E+02
0.596E+01 -.194E+03 0.109E+04 0.169E+02 -.109E+02 -.157E+04 0.401E+08 -.104E+08 0.105E+09 -.129E+02 0.205E+03 0.335E+03
-.408E+01 -.107E+04 0.108E+04 -.153E+01 0.308E+01 0.142E-02 -.251E+08 0.230E+08 -.135E+09 0.788E+01 0.108E+04 -.109E+04
-.396E+01 -.612E+03 0.936E+03 0.155E+01 -.310E+01 0.536E+03 0.999E+08 0.154E+09 -.554E+08 0.153E+01 0.617E+03 -.149E+04
-.259E+01 -.471E+03 0.939E+03 0.156E+01 -.310E+01 -.536E+03 -.259E+08 0.165E+07 0.287E+08 -.618E-01 0.485E+03 -.389E+03
-.101E+01 -.206E+03 0.934E+03 -.102E+01 0.288E+01 -.107E+04 -.235E+08 0.474E+08 0.110E+09 0.471E+01 0.210E+03 0.142E+03
0.325E+01 -.259E+03 0.932E+02 -.915E+00 0.349E+01 0.107E+04 0.769E+08 0.197E+09 0.932E+08 0.120E+01 0.263E+03 -.116E+04
-.195E+01 0.524E+02 -.147E+04 0.651E+01 -.902E+01 0.162E+04 0.557E+07 -.341E+08 -.201E+08 -.109E+01 -.593E+02 0.655E+02
0.217E+02 0.378E+02 0.985E+03 -.321E+01 -.223E+01 -.160E+04 -.140E+09 0.130E+09 0.206E+09 -.235E+02 -.386E+02 0.444E+03
0.617E+01 -.373E+03 0.975E+03 -.152E+01 0.309E+01 0.974E-03 -.301E+08 -.246E+07 0.765E+08 -.456E+01 0.368E+03 -.997E+03
-.187E+01 0.812E+02 0.102E+04 0.155E+01 -.311E+01 0.536E+03 0.414E+08 -.417E+08 -.437E+08 0.120E+01 -.794E+02 -.157E+04
0.313E+01 0.102E+02 0.881E+03 0.152E+01 -.309E+01 -.536E+03 0.543E+08 -.361E+08 0.157E+09 0.601E+01 -.922E+01 -.344E+03
-.517E+01 0.282E+03 0.199E+04 -.160E+01 0.405E+01 -.107E+04 -.954E+08 0.110E+09 -.111E+09 0.240E+01 -.288E+03 -.909E+03
0.221E+02 0.727E+02 -.102E+04 -.151E+01 0.363E+01 0.107E+04 -.183E+08 0.370E+09 -.286E+08 -.162E+02 -.724E+02 -.690E+02
-.152E+02 -.135E+03 -.312E+04 -.385E+00 0.521E+00 0.160E+04 0.130E+09 -.285E+08 0.582E+08 0.938E+01 0.132E+03 0.161E+04
-.121E+02 -.541E+02 0.243E+04 -.214E+01 -.447E+01 -.162E+04 0.415E+08 -.164E+09 0.181E+08 0.107E+02 0.528E+02 -.975E+03
-.117E+02 0.316E+03 0.166E+04 -.153E+01 0.309E+01 -.133E-02 -.568E+08 -.898E+08 0.176E+09 0.757E+01 -.309E+03 -.168E+04
-.183E+02 -.391E+03 0.668E+03 0.152E+01 -.308E+01 0.536E+03 0.875E+07 -.257E+09 0.719E+08 0.131E+02 0.393E+03 -.123E+04
-.145E+02 -.594E+02 0.192E+04 0.152E+01 -.309E+01 -.536E+03 -.167E+09 -.299E+08 0.140E+09 0.840E+01 0.607E+02 -.138E+04
-.356E+01 -.267E+03 0.205E+04 -.243E+01 0.276E+01 -.107E+04 -.102E+09 0.683E+08 0.105E+09 0.561E+01 0.271E+03 -.970E+03
0.390E+02 -.611E+03 -.904E+03 -.220E+01 0.295E+01 0.107E+04 -.452E+08 -.643E+08 0.218E+08 -.337E+02 0.609E+03 -.187E+03
0.427E+02 -.726E+03 -.267E+04 -.153E+02 0.863E+01 0.160E+04 -.155E+09 -.140E+09 0.179E+09 -.350E+02 0.733E+03 0.115E+04
-.891E+00 -.421E+03 0.229E+04 -.469E+01 0.113E+02 -.160E+04 -.123E+09 -.860E+08 0.174E+08 0.476E+01 0.431E+03 -.830E+03
0.235E+02 -.557E+03 0.146E+04 -.153E+01 0.309E+01 -.505E-03 0.133E+09 -.424E+08 -.821E+08 -.225E+02 0.558E+03 -.147E+04
0.133E+02 -.106E+04 0.682E+03 0.149E+01 -.307E+01 0.536E+03 0.305E+08 -.112E+09 0.118E+09 -.139E+02 0.107E+04 -.124E+04
0.252E+01 -.903E+03 0.173E+04 0.151E+01 -.306E+01 -.536E+03 0.102E+09 -.665E+08 -.753E+08 -.234E+01 0.919E+03 -.119E+04
0.898E+01 -.854E+03 0.185E+04 -.168E+01 0.386E+01 -.107E+04 0.670E+08 0.706E+08 0.438E+08 -.128E+02 0.864E+03 -.763E+03
0.134E+02 -.118E+04 -.748E+03 -.140E+01 0.345E+01 0.107E+04 0.605E+08 -.754E+08 -.218E+09 -.140E+02 0.119E+04 -.335E+03
0.912E+01 -.103E+04 -.225E+04 -.312E+01 0.190E+01 0.160E+04 0.315E+07 0.129E+09 0.766E+08 -.935E+01 0.106E+04 0.756E+03
0.601E+01 -.599E+03 0.187E+04 -.650E+01 -.851E+01 -.162E+04 0.258E+09 0.943E+07 0.219E+09 -.905E+01 0.617E+03 -.397E+03
0.608E+01 -.128E+04 0.135E+04 -.153E+01 0.309E+01 -.167E-02 -.663E+08 -.151E+09 -.878E+08 -.485E+01 0.129E+04 -.136E+04
0.395E+01 -.154E+04 0.715E+03 0.151E+01 -.308E+01 0.536E+03 0.124E+09 -.159E+09 0.692E+08 -.308E+01 0.156E+04 -.127E+04
-.330E+01 -.133E+04 0.148E+04 0.151E+01 -.310E+01 -.536E+03 0.913E+08 -.562E+08 -.687E+08 0.250E+01 0.133E+04 -.939E+03
-.377E+01 -.966E+03 0.144E+04 -.229E+01 0.304E+01 -.107E+04 0.939E+08 0.129E+08 0.139E+09 0.389E+01 0.974E+03 -.368E+03
-.365E+01 -.134E+04 -.482E+03 -.225E+01 0.317E+01 0.107E+04 0.102E+09 -.901E+08 0.144E+09 0.981E+01 0.136E+04 -.614E+03
-.990E+01 -.722E+03 -.184E+04 -.112E+02 0.608E+01 0.160E+04 0.344E+08 0.584E+08 -.357E+08 0.900E+01 0.757E+03 0.397E+03
0.394E+01 -.462E+03 0.139E+04 0.846E-01 0.137E+02 -.160E+04 0.219E+08 -.275E+09 0.263E+08 0.264E+00 0.485E+03 0.509E+02
-.154E+02 -.153E+04 0.125E+04 -.153E+01 0.309E+01 -.258E-03 -.511E+08 0.129E+08 -.154E+08 0.136E+02 0.153E+04 -.126E+04
-.139E+02 -.133E+04 0.847E+03 0.150E+01 -.307E+01 0.536E+03 -.143E+09 -.225E+08 -.438E+08 0.109E+02 0.133E+04 -.140E+04
-.212E+01 -.107E+04 0.116E+04 0.152E+01 -.305E+01 -.536E+03 -.226E+09 -.782E+08 -.950E+08 -.252E-01 0.109E+04 -.613E+03
0.149E+02 0.288E+03 -.335E+04 0.195E+02 0.784E+01 0.160E+04 0.315E+08 0.173E+09 0.148E+09 -.253E+02 -.292E+03 0.186E+04
0.241E+02 0.233E+03 0.238E+04 0.105E+02 0.468E+01 -.159E+04 0.296E+07 0.946E+07 -.314E+08 -.270E+02 -.228E+03 -.928E+03
0.368E+02 0.422E+03 0.838E+03 0.157E+01 -.307E+01 0.536E+03 0.156E+09 0.201E+07 0.523E+08 -.337E+02 -.406E+03 -.138E+04
0.712E+01 0.572E+03 0.192E+04 0.155E+01 -.308E+01 -.536E+03 0.395E+08 -.370E+08 -.140E+09 -.102E+02 -.564E+03 -.138E+04
0.982E+01 0.269E+03 0.200E+04 -.145E+01 0.296E+01 -.107E+04 -.828E+07 -.471E+08 -.482E+08 -.387E+01 -.270E+03 -.910E+03
-.117E+02 0.968E+02 -.104E+04 -.154E+01 0.292E+01 0.107E+04 -.902E+08 -.937E+08 0.217E+08 0.105E+02 -.906E+02 -.570E+02
0.597E+01 -.123E+03 -.311E+04 0.286E+01 -.235E+02 0.159E+04 -.240E+09 0.175E+09 -.146E+09 -.389E+01 0.131E+03 0.160E+04
0.906E+01 -.565E+02 0.244E+04 0.516E+01 -.165E+02 -.159E+04 0.126E+09 -.157E+09 0.126E+09 -.106E+02 0.588E+02 -.100E+04
0.110E+02 0.310E+03 0.169E+04 -.153E+01 0.309E+01 0.234E-02 0.393E+07 -.108E+09 0.770E+08 -.676E+01 -.306E+03 -.170E+04
0.841E+01 -.403E+03 0.674E+03 0.153E+01 -.313E+01 0.536E+03 -.536E+08 0.853E+08 0.127E+09 -.102E+02 0.407E+03 -.123E+04
0.973E+01 -.775E+02 0.193E+04 0.154E+01 -.311E+01 -.536E+03 -.537E+08 0.560E+08 -.628E+07 -.680E+01 0.760E+02 -.139E+04
0.671E+01 -.273E+03 0.205E+04 -.641E+00 0.268E+01 -.107E+04 0.552E+08 -.264E+08 -.188E+08 -.682E+01 0.269E+03 -.965E+03
-.290E+02 -.596E+03 -.914E+03 -.862E+00 0.309E+01 0.107E+04 -.370E+08 0.804E+08 0.266E+08 0.285E+02 0.597E+03 -.177E+03
-.417E+02 -.717E+03 -.262E+04 0.157E+02 0.452E+01 0.161E+04 0.778E+08 0.261E+09 0.154E+08 0.338E+02 0.725E+03 0.110E+04
-.416E+00 -.424E+03 0.230E+04 0.391E+01 0.386E+01 -.160E+04 -.102E+09 0.778E+08 0.369E+08 -.315E+01 0.434E+03 -.830E+03
-.167E+02 -.547E+03 0.146E+04 -.152E+01 0.309E+01 -.222E-03 -.590E+08 -.224E+09 0.936E+08 0.209E+02 0.552E+03 -.148E+04
-.191E+02 -.107E+04 0.676E+03 0.157E+01 -.308E+01 0.536E+03 -.733E+08 -.141E+09 0.954E+08 0.152E+02 0.108E+04 -.124E+04
-.175E+01 -.913E+03 0.174E+04 0.154E+01 -.308E+01 -.536E+03 -.213E+08 0.835E+08 -.704E+08 0.926E+00 0.925E+03 -.119E+04
-.211E+02 0.300E+03 -.334E+04 -.177E+02 0.887E+01 0.160E+04 -.720E+08 -.197E+09 -.230E+08 0.274E+02 -.301E+03 0.184E+04
-.234E+02 0.243E+03 0.237E+04 -.972E+01 0.518E+01 -.159E+04 -.446E+08 0.347E+08 0.111E+09 0.271E+02 -.238E+03 -.917E+03
-.360E+02 0.424E+03 0.799E+03 0.148E+01 -.307E+01 0.536E+03 -.618E+08 -.143E+09 0.112E+09 0.328E+02 -.413E+03 -.135E+04
-.134E+02 0.575E+03 0.193E+04 0.150E+01 -.307E+01 -.536E+03 -.167E+09 0.916E+08 -.887E+08 0.129E+02 -.565E+03 -.139E+04
-.281E+02 0.516E+03 -.166E+04 0.250E+02 -.272E+02 0.384E+03 0.190E+08 0.245E+08 -.693E+08 0.216E+02 -.560E+03 0.132E+04
-.148E+02 0.147E+03 0.599E+03 -.247E+02 0.273E+02 -.384E+03 -.269E+08 0.193E+09 0.106E+09 0.582E+02 -.997E+02 -.288E+03
-.191E+02 -.571E+02 0.595E+03 0.328E+02 0.134E+01 -.390E+03 0.241E+08 -.110E+09 -.511E+08 -.670E+02 -.231E+02 -.243E+03
0.116E+02 -.198E+02 0.635E+03 -.178E+02 -.348E+02 -.390E+03 0.512E+08 -.643E+08 0.180E+07 0.294E+02 0.187E+02 -.236E+03
0.235E+02 0.288E+03 -.170E+04 0.175E+02 0.349E+02 0.391E+03 0.201E+07 -.399E+08 -.326E+08 -.385E+02 -.249E+03 0.134E+04
0.249E+01 0.267E+03 -.100E+04 -.191E+02 0.253E+02 0.132E+03 0.434E+09 0.134E+08 -.342E+08 -.530E+01 -.309E+03 0.906E+03
0.399E+01 0.230E+03 -.919E+03 0.289E+02 -.129E+01 0.125E+03 0.976E+08 -.165E+07 0.392E+08 -.101E+02 -.258E+03 0.829E+03
-.105E+02 0.217E+03 -.916E+03 -.178E+02 -.291E+02 0.125E+03 0.838E+08 -.194E+09 0.499E+08 -.209E+01 -.186E+03 0.806E+03
0.417E+01 0.136E+03 -.150E+03 0.191E+02 -.253E+02 -.132E+03 -.469E+08 0.305E+08 0.191E+08 -.354E+02 -.124E+03 0.339E+03
-.140E+02 0.739E+02 -.183E+03 -.289E+02 0.129E+01 -.125E+03 0.476E+08 -.668E+08 0.563E+08 0.568E+02 -.101E+03 0.386E+03
0.303E+01 0.830E+02 -.278E+03 0.178E+02 0.291E+02 -.125E+03 -.429E+08 0.370E+08 -.329E+07 -.124E+02 -.112E+03 0.451E+03
-.777E+01 -.383E+03 -.135E+04 0.250E+02 -.273E+02 0.384E+03 0.563E+08 0.114E+08 -.320E+08 0.227E+02 0.455E+03 0.994E+03
0.165E+02 0.131E+01 0.508E+03 -.248E+02 0.272E+02 -.384E+03 0.497E+07 -.391E+08 -.122E+09 0.191E+02 -.499E+02 -.173E+03
0.154E+02 0.223E+03 0.122E+03 0.329E+02 0.147E+01 -.390E+03 0.224E+08 0.238E+08 -.329E+08 -.204E+02 -.109E+03 0.156E+03
-.979E+01 0.980E+02 0.359E+03 -.177E+02 -.348E+02 -.390E+03 -.219E+08 -.241E+08 0.284E+07 0.893E+01 -.334E+02 -.257E+02
0.115E+03 0.286E+03 -.160E+04 -.328E+02 -.146E+01 0.390E+03 -.112E+08 -.139E+08 -.867E+08 -.105E+03 -.310E+03 0.125E+04
0.197E+03 -.262E+03 -.174E+04 0.175E+02 0.348E+02 0.391E+03 0.216E+09 -.183E+09 -.327E+09 -.757E+02 0.173E+03 0.118E+04
-.690E+02 -.475E+02 -.110E+04 -.191E+02 0.253E+02 0.132E+03 -.337E+08 -.219E+08 -.204E+07 0.442E+02 0.897E+02 0.103E+04
0.104E+03 0.559E+02 -.116E+04 0.289E+02 -.129E+01 0.125E+03 0.692E+08 -.512E+08 -.790E+07 -.131E+03 -.683E+02 0.106E+04
-.954E+02 0.235E+03 -.124E+04 -.178E+02 -.291E+02 0.125E+03 -.183E+08 -.450E+08 0.606E+08 0.126E+03 -.276E+03 0.117E+04
-.102E+02 0.154E+03 -.321E+03 0.191E+02 -.253E+02 -.132E+03 -.153E+09 -.749E+08 -.126E+09 -.570E+02 -.137E+03 0.496E+03
0.103E+02 0.292E+03 -.322E+03 -.289E+02 0.129E+01 -.125E+03 0.307E+08 0.434E+08 -.273E+07 0.515E+02 -.188E+03 0.457E+03
-.429E+02 0.392E+03 -.270E+03 0.178E+02 0.291E+02 -.125E+03 0.677E+08 0.348E+06 0.218E+08 -.111E+02 -.287E+03 0.431E+03
0.172E+02 0.186E+03 -.737E+03 0.249E+02 -.273E+02 0.384E+03 -.466E+07 -.558E+08 -.399E+08 -.389E+02 -.499E+01 0.424E+03
-.171E+01 0.190E+03 -.142E+02 -.249E+02 0.270E+02 -.384E+03 0.380E+08 0.135E+09 0.756E+08 0.515E+02 -.141E+03 0.300E+03
-.238E+01 0.872E+02 -.290E+03 0.329E+02 0.152E+01 -.390E+03 0.193E+08 -.200E+08 0.167E+08 -.283E+02 -.925E+02 0.567E+03
-.396E+02 0.725E+02 -.208E+03 -.176E+02 -.347E+02 -.390E+03 0.549E+08 0.793E+08 -.135E+09 0.235E+02 -.395E+02 0.499E+03
-.115E+02 -.328E+03 -.118E+04 -.328E+02 -.130E+01 0.390E+03 -.220E+08 0.344E+08 0.125E+08 0.288E+02 0.440E+03 0.825E+03
-.803E+01 0.290E+02 -.980E+03 0.175E+02 0.347E+02 0.390E+03 0.169E+08 -.319E+08 -.653E+08 0.569E+01 0.587E+02 0.662E+03
0.194E+00 0.398E+03 -.422E+03 -.191E+02 0.253E+02 0.132E+03 0.490E+08 -.164E+09 0.459E+08 0.117E+02 -.306E+03 0.343E+03
0.128E+02 0.314E+03 -.517E+03 0.289E+02 -.129E+01 0.125E+03 0.409E+08 -.466E+08 0.727E+07 -.398E+02 -.196E+03 0.467E+03
0.743E+01 0.161E+03 -.634E+03 -.178E+02 -.291E+02 0.125E+03 0.322E+09 0.855E+08 0.390E+08 0.172E+02 -.364E+02 0.592E+03
0.590E+02 0.337E+03 -.280E+03 0.191E+02 -.253E+02 -.132E+03 0.209E+09 0.101E+08 0.170E+09 -.351E+02 -.245E+03 0.441E+03
-.423E+02 0.344E+03 -.404E+03 -.289E+02 0.129E+01 -.125E+03 -.545E+08 0.565E+08 -.230E+08 0.432E+02 -.305E+03 0.480E+03
0.651E+02 0.211E+03 -.491E+03 0.178E+02 0.291E+02 -.125E+03 -.102E+08 0.491E+08 0.144E+09 -.593E+02 -.228E+03 0.555E+03
0.168E+02 -.358E+03 -.673E+03 0.248E+02 -.272E+02 0.384E+03 0.692E+08 -.740E+08 -.512E+08 -.334E+02 0.273E+03 0.375E+03
0.269E+02 0.250E+02 -.345E+03 -.249E+02 0.269E+02 -.384E+03 0.382E+08 0.286E+08 0.444E+08 0.894E+01 -.708E+02 0.622E+03
0.213E+02 -.239E+03 -.141E+03 0.330E+02 0.144E+01 -.390E+03 -.162E+10 0.116E+10 -.138E+09 -.498E+02 0.201E+03 0.410E+03
-.372E+02 -.129E+03 -.299E+03 -.177E+02 -.346E+02 -.390E+03 0.504E+08 -.620E+07 -.103E+09 0.190E+02 0.151E+03 0.585E+03
0.570E+01 0.977E+02 -.578E+03 -.327E+02 -.128E+01 0.390E+03 -.790E+08 -.537E+08 0.199E+09 0.481E+02 -.287E+02 0.343E+03
-.153E+02 -.135E+03 -.515E+03 0.176E+02 0.347E+02 0.390E+03 -.123E+08 0.378E+09 -.425E+09 -.309E+02 0.287E+02 0.252E+03
-.992E+02 -.430E+03 -.236E+03 -.191E+02 0.253E+02 0.132E+03 -.511E+08 -.149E+09 0.444E+08 0.534E+02 0.305E+03 0.155E+03
0.116E+03 -.180E+03 -.307E+03 0.289E+02 -.130E+01 0.125E+03 0.273E+09 0.669E+08 0.913E+08 -.587E+02 0.126E+03 0.205E+03
-.628E+02 0.220E+03 -.368E+03 -.178E+02 -.291E+02 0.125E+03 0.543E+08 0.122E+09 0.209E+08 0.492E+02 -.132E+03 0.265E+03
-.852E+01 -.506E+02 -.550E+03 0.191E+02 -.253E+02 -.132E+03 -.270E+09 -.385E+09 -.158E+09 -.189E+02 0.578E+02 0.566E+03
0.182E+02 -.304E+03 -.383E+03 -.289E+02 0.129E+01 -.125E+03 0.681E+07 0.749E+08 -.168E+09 -.256E+01 0.228E+03 0.462E+03
0.166E+02 -.448E+03 -.291E+03 0.178E+02 0.291E+02 -.125E+03 -.394E+09 0.176E+09 -.114E+09 0.498E+01 0.366E+03 0.384E+03
0.173E+02 -.215E+02 -.125E+04 0.249E+02 -.271E+02 0.384E+03 -.169E+08 0.556E+08 -.182E+08 -.306E+02 -.132E+02 0.917E+03
-.458E+02 -.338E+03 -.394E+02 -.249E+02 0.270E+02 -.384E+03 0.669E+08 -.505E+08 0.598E+08 0.255E+02 0.292E+03 0.320E+03
0.156E+00 -.111E+03 0.398E+03 0.330E+02 0.131E+01 -.390E+03 -.734E+07 -.220E+08 -.344E+08 0.130E+02 0.445E+02 -.611E+02
0.264E+02 -.309E+03 0.240E+03 -.178E+02 -.346E+02 -.391E+03 -.244E+08 -.805E+07 0.147E+08 0.231E+00 0.278E+03 0.923E+02
-.166E+00 -.339E+03 -.811E+03 -.328E+02 -.143E+01 0.390E+03 -.856E+07 0.154E+08 0.102E+06 0.322E+02 0.246E+03 0.491E+03
-.654E+01 -.180E+03 -.102E+04 0.177E+02 0.348E+02 0.390E+03 0.142E+08 -.423E+08 0.226E+08 -.167E+02 0.907E+02 0.676E+03
0.352E+01 -.326E+03 -.531E+03 -.191E+02 0.253E+02 0.132E+03 -.249E+09 -.502E+08 -.219E+08 0.281E+02 0.272E+03 0.460E+03
0.265E+02 -.493E+03 -.354E+03 0.289E+02 -.130E+01 0.125E+03 -.133E+07 -.105E+09 0.475E+08 -.222E+02 0.418E+03 0.318E+03
0.252E+02 -.534E+03 -.302E+03 -.178E+02 -.291E+02 0.125E+03 -.535E+08 0.262E+08 0.869E+07 0.644E+00 0.469E+03 0.215E+03
-.527E+01 -.583E+03 -.171E+03 0.191E+02 -.253E+02 -.132E+03 0.104E+08 -.883E+07 0.396E+08 -.318E+02 0.537E+03 0.300E+03
-.302E+02 -.558E+03 -.157E+03 -.289E+02 0.129E+01 -.125E+03 0.173E+09 0.847E+08 -.158E+08 0.485E+02 0.459E+03 0.271E+03
0.111E+02 -.291E+03 -.172E+03 0.178E+02 0.291E+02 -.125E+03 0.592E+08 0.457E+08 0.498E+08 -.425E+02 0.194E+03 0.280E+03
0.144E+02 0.164E+03 -.167E+04 0.250E+02 -.271E+02 0.384E+03 -.897E+08 0.206E+08 -.143E+08 -.224E+02 -.132E+03 0.135E+04
0.148E+02 0.448E+02 0.563E+03 -.248E+02 0.272E+02 -.384E+03 0.562E+07 0.192E+08 0.410E+08 0.426E+01 -.891E+02 -.161E+03
-.136E+02 0.184E+03 0.657E+03 0.329E+02 0.126E+01 -.390E+03 0.136E+09 0.125E+09 0.869E+08 -.309E+02 -.990E+02 -.305E+03
0.875E+02 0.173E+03 0.656E+03 -.178E+02 -.347E+02 -.391E+03 0.330E+08 0.156E+09 -.231E+08 -.377E+01 -.717E+02 -.273E+03
-.138E+02 0.790E+02 -.143E+04 -.329E+02 -.160E+01 0.390E+03 0.743E+08 0.483E+08 0.378E+08 0.359E+02 -.111E+03 0.110E+04
0.417E+01 0.161E+03 -.156E+04 0.176E+02 0.349E+02 0.390E+03 -.222E+09 -.881E+08 -.717E+08 -.244E+02 -.211E+03 0.123E+04
-.710E+01 0.111E+03 -.862E+03 -.191E+02 0.253E+02 0.132E+03 -.721E+08 -.836E+08 0.311E+08 0.467E+02 -.118E+03 0.780E+03
0.217E+02 0.748E+01 -.812E+03 0.289E+02 -.129E+01 0.125E+03 -.123E+08 -.312E+07 0.667E+08 -.253E+02 0.153E+02 0.741E+03
-.977E+01 -.173E+03 -.728E+03 -.178E+02 -.291E+02 0.125E+03 -.601E+08 -.656E+08 0.486E+07 0.213E+02 0.167E+03 0.641E+03
0.660E+01 -.737E+02 -.132E+03 0.191E+02 -.253E+02 -.132E+03 -.197E+08 0.329E+08 0.502E+08 0.500E+01 0.524E+02 0.219E+03
-.304E+02 0.750E+02 -.132E+03 -.289E+02 0.129E+01 -.125E+03 0.141E+07 -.106E+08 0.522E+08 0.295E+02 -.551E+02 0.206E+03
0.375E+02 0.175E+03 -.914E+02 0.178E+02 0.291E+02 -.125E+03 0.329E+08 0.199E+08 -.150E+08 -.494E+02 -.135E+03 0.216E+03
-.239E+02 0.206E+03 -.170E+04 -.329E+02 -.161E+01 0.390E+03 0.119E+08 -.553E+08 -.120E+08 0.479E+02 -.177E+03 0.138E+04
-.246E+02 0.164E+03 -.667E+03 -.636E+00 -.318E+01 0.127E+03 -.856E+07 -.122E+07 0.563E+07 -.558E+00 -.153E+03 0.576E+03
-.273E+02 -.127E+02 0.189E+03 0.634E+00 0.318E+01 -.127E+03 -.142E+08 0.104E+08 -.208E+07 0.772E+01 -.391E+02 -.487E+00
-.119E+02 0.118E+03 -.252E+03 -.299E+01 0.694E+00 0.127E+01 0.401E+07 -.828E+07 0.144E+08 0.115E+02 -.105E+03 0.262E+03
0.403E+02 0.803E+02 -.385E+03 0.299E+01 -.694E+00 -.127E+01 -.110E+08 0.435E+07 0.107E+08 -.196E+02 -.108E+03 0.377E+03
0.253E+02 0.475E+02 0.467E+03 0.518E+01 0.407E+00 -.260E+03 -.802E+07 0.851E+07 -.342E+07 -.709E+01 -.261E+02 -.275E+03
-.165E+02 0.136E+03 -.991E+03 -.549E+01 -.772E+00 0.262E+03 -.463E+06 0.355E+07 -.546E+07 0.233E+02 -.164E+03 0.737E+03
0.110E+02 0.135E+02 0.394E+02 -.628E+00 -.307E+01 -.129E+03 0.699E+07 0.509E+07 0.176E+07 -.468E+01 -.409E+02 0.117E+03
0.820E+02 0.212E+03 -.798E+03 0.628E+00 0.308E+01 0.129E+03 -.336E+07 0.358E+07 0.130E+08 -.734E+02 -.180E+03 0.665E+03
0.775E+01 -.442E+02 0.594E+03 0.158E+01 0.411E+01 -.333E+03 0.598E+07 -.294E+07 -.133E+08 -.661E+01 0.179E+02 -.308E+03
0.112E+03 0.181E+03 -.848E+03 -.108E+01 -.798E-01 0.333E+03 0.149E+07 -.418E+07 -.440E+05 -.709E+02 -.121E+03 0.571E+03
-.258E+03 -.266E+02 -.806E+03 -.632E+00 -.318E+01 0.127E+03 0.278E+08 0.678E+07 0.101E+08 0.172E+03 0.209E+02 0.636E+03
-.237E+01 0.120E+03 0.235E+02 0.632E+00 0.317E+01 -.127E+03 0.177E+07 -.745E+07 0.138E+08 -.241E+02 -.612E+02 0.729E+02
-.707E+00 0.735E+02 -.325E+03 -.299E+01 0.694E+00 0.127E+01 0.932E+07 -.129E+07 -.380E+07 0.324E+02 -.690E+02 0.354E+03
0.869E+01 0.822E+02 -.352E+03 0.299E+01 -.694E+00 -.127E+01 0.352E+05 0.239E+08 0.734E+07 -.434E+02 -.345E+02 0.388E+03
-.664E+01 -.355E+02 0.430E+03 0.572E+01 0.439E+00 -.260E+03 -.952E+06 -.788E+07 -.125E+08 0.130E+02 0.209E+01 -.176E+03
0.140E+03 -.427E+03 -.646E+03 -.568E+01 -.112E+01 0.261E+03 -.126E+08 -.684E+06 0.119E+08 -.924E+02 0.343E+03 0.437E+03
0.116E+02 0.192E+03 -.110E+03 -.629E+00 -.307E+01 -.129E+03 -.266E+08 0.376E+08 -.339E+08 0.987E+01 -.883E+02 0.165E+03
-.166E+02 -.116E+02 -.433E+03 0.627E+00 0.308E+01 0.129E+03 -.288E+07 0.150E+07 0.597E+07 0.353E+02 0.819E+02 0.344E+03
0.339E+01 -.197E+02 0.362E+03 -.393E+00 0.570E+01 -.336E+03 -.645E+07 0.199E+07 0.350E+07 0.153E+02 0.560E+02 -.533E+02
-.957E+01 -.207E+03 -.778E+03 -.305E+01 0.151E+01 0.336E+03 -.350E+07 -.298E+07 0.661E+07 0.181E+02 0.236E+03 0.450E+03
0.684E+01 0.901E+02 -.395E+03 -.630E+00 -.318E+01 0.127E+03 -.792E+07 0.895E+07 0.376E+07 -.596E+01 0.130E+02 0.285E+03
0.519E+02 0.904E+02 -.161E+03 0.635E+00 0.318E+01 -.127E+03 -.158E+08 -.994E+07 -.435E+07 0.196E+02 -.870E+02 0.232E+03
-.230E+02 0.166E+03 -.137E+03 -.299E+01 0.694E+00 0.127E+01 -.310E+07 -.238E+08 0.169E+08 -.261E+01 -.137E+03 0.215E+03
0.188E+02 0.195E+03 -.191E+03 0.299E+01 -.694E+00 -.127E+01 0.452E+08 0.199E+08 0.535E+08 0.323E+01 -.119E+03 0.209E+03
-.182E+02 0.434E+02 0.113E+03 0.608E+01 -.971E-01 -.261E+03 0.183E+07 -.110E+08 -.139E+07 -.134E+02 -.858E+00 0.712E+02
-.124E+02 0.167E+02 -.470E+03 -.532E+01 -.452E+00 0.260E+03 -.372E+06 0.142E+07 0.939E+07 -.942E+01 0.404E+02 0.286E+03
-.161E+02 0.119E+03 -.284E+03 -.629E+00 -.307E+01 -.129E+03 -.139E+08 -.235E+07 0.122E+08 -.172E+02 -.574E+02 0.300E+03
0.239E+02 0.122E+03 -.206E+03 0.626E+00 0.308E+01 0.129E+03 0.933E+07 -.266E+08 0.301E+08 0.110E+02 -.329E+02 0.111E+03
-.102E+02 -.595E+01 0.976E+02 -.242E+01 0.464E+01 -.337E+03 -.258E+07 -.270E+07 -.855E+07 -.148E+02 -.127E+01 0.164E+03
0.225E+02 -.526E+01 -.457E+03 -.508E+01 0.446E+00 0.337E+03 -.622E+07 0.748E+07 -.418E+06 0.123E+02 0.439E+02 0.259E+03
-.323E+02 -.909E+02 -.217E+03 -.631E+00 -.319E+01 0.127E+03 0.748E+07 -.195E+08 -.867E+07 -.132E+02 0.581E+02 0.132E+03
0.124E+02 -.701E+02 -.223E+03 0.639E+00 0.319E+01 -.127E+03 -.240E+07 0.120E+08 -.320E+06 0.124E+02 0.485E+02 0.258E+03
-.593E+02 -.449E+02 -.191E+03 -.299E+01 0.694E+00 0.127E+01 -.233E+08 -.132E+08 0.388E+06 0.365E+01 0.202E+02 0.189E+03
0.724E+02 -.246E+03 -.110E+03 0.299E+01 -.694E+00 -.127E+01 0.359E+08 -.629E+08 0.706E+08 -.757E+00 0.132E+03 0.153E+03
0.413E+01 0.599E+01 -.234E+02 0.589E+01 -.673E+00 -.261E+03 0.778E+07 0.570E+07 -.179E+08 0.833E+01 0.305E+01 0.221E+03
0.116E+02 -.145E+03 -.429E+03 -.478E+01 0.561E+00 0.260E+03 0.331E+07 -.179E+08 -.288E+07 0.507E+01 0.499E+02 0.259E+03
-.242E+02 -.185E+03 -.162E+03 -.629E+00 -.308E+01 -.129E+03 -.240E+08 0.297E+08 -.516E+08 -.189E+02 0.165E+03 0.224E+03
-.261E+02 -.238E+03 -.212E+03 0.626E+00 0.308E+01 0.129E+03 -.830E+07 0.715E+07 -.331E+07 -.499E+01 0.168E+03 0.151E+03
0.400E+02 -.520E+02 0.145E+03 -.243E+01 0.202E+01 -.336E+03 -.123E+07 0.762E+07 -.244E+08 -.325E+02 0.463E+02 0.121E+03
0.592E+01 -.487E+02 -.663E+03 -.508E+01 -.217E+01 0.336E+03 -.155E+07 0.497E+06 0.400E+07 0.245E+01 0.132E+02 0.368E+03
0.456E+01 -.148E+03 -.380E+03 -.635E+00 -.319E+01 0.127E+03 -.458E+07 0.127E+08 -.703E+07 -.172E+01 0.117E+03 0.283E+03
-.229E+02 -.214E+03 0.159E+02 0.640E+00 0.319E+01 -.127E+03 0.169E+07 -.138E+08 0.145E+08 -.261E+02 0.144E+03 0.955E+02
0.552E+02 -.284E+03 -.558E+02 -.299E+01 0.694E+00 0.127E+01 0.967E+07 -.292E+07 0.114E+08 0.112E+02 0.243E+03 0.140E+03
-.162E+02 -.229E+03 -.189E+03 0.299E+01 -.694E+00 -.127E+01 0.209E+08 0.270E+07 0.715E+07 -.874E+01 0.158E+03 0.202E+03
-.254E+02 -.145E+03 0.989E+02 0.535E+01 -.703E+00 -.260E+03 0.351E+07 0.306E+06 -.777E+07 0.294E+02 0.984E+02 0.958E+02
-.753E+00 0.518E+02 -.779E+03 -.459E+01 0.919E+00 0.261E+03 -.400E+06 0.398E+07 0.198E+08 0.585E+01 -.789E+02 0.528E+03
0.173E+02 -.145E+03 0.110E+02 -.629E+00 -.308E+01 -.129E+03 0.579E+07 0.297E+07 -.972E+07 0.197E+02 0.603E+02 0.819E+02
-.125E+01 -.346E+02 -.468E+03 0.627E+00 0.307E+01 0.129E+03 0.179E+07 -.189E+08 -.105E+08 -.893E+01 0.234E+02 0.397E+03
0.109E+01 0.353E+02 0.450E+03 -.386E+00 0.545E+00 -.333E+03 0.166E+07 0.127E+06 -.106E+07 0.121E+02 -.575E+02 -.127E+03
0.694E+01 0.142E+03 -.102E+04 -.304E+01 -.365E+01 0.333E+03 -.224E+07 -.622E+07 -.597E+07 -.206E+01 -.148E+03 0.678E+03
-.172E+01 0.464E+02 -.629E+03 -.638E+00 -.318E+01 0.127E+03 -.879E+07 0.937E+07 0.310E+07 -.219E+01 -.417E+02 0.542E+03
0.332E+02 0.605E+02 0.190E+03 0.638E+00 0.318E+01 -.127E+03 0.381E+06 0.345E+07 -.596E+07 -.250E+02 -.133E+02 -.423E+02
-.509E+01 -.237E+02 -.206E+03 -.299E+01 0.694E+00 0.127E+01 -.305E+07 0.961E+07 -.221E+07 0.672E+01 0.338E+02 0.177E+03
0.682E+01 0.343E+02 -.314E+03 0.299E+01 -.694E+00 -.127E+01 -.362E+07 0.835E+07 0.443E+07 -.473E-03 -.363E+02 0.266E+03
-.193E+02 0.916E+02 0.405E+03 0.499E+01 -.160E+00 -.260E+03 -.145E+07 -.696E+06 -.737E+07 -.344E+01 -.917E+02 -.153E+03
0.192E+01 0.112E+03 -.102E+04 -.494E+01 0.254E+00 0.262E+03 0.733E+07 0.445E+07 0.524E+07 0.292E+01 -.119E+03 0.766E+03
-.254E+02 0.777E+02 0.132E+03 -.628E+00 -.308E+01 -.129E+03 0.320E+08 -.101E+08 -.154E+08 0.156E+02 -.231E+02 0.287E+02
-.702E+00 0.989E+02 -.577E+03 0.628E+00 0.307E+01 0.129E+03 0.200E+07 -.356E+07 0.195E+07 -.324E+01 -.936E+02 0.513E+03
-.216E+02 0.822E+02 0.570E+03 0.159E+01 0.157E+01 -.332E+03 0.152E+07 -.496E+07 0.263E+07 0.124E+02 -.438E+02 -.301E+03
-.638E-01 0.113E+03 -.118E+04 -.107E+01 -.262E+01 0.332E+03 0.416E+07 -.448E+07 -.391E+07 0.737E+01 -.948E+02 0.840E+03
-----------------------------------------------------------------------------------------------
0.452E+03 0.144E+03 0.379E+05 -.435E-12 -.527E-11 -.369E-11 -.189E+10 0.288E+08 -.475E+09 -.140E+03 -.562E+02 -.384E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.56248 23.43233 8.58705 ******************************************
0.56248 23.43233 16.63337 ******************************************
0.56248 23.43233 12.61021 **************2539542.572849**************
0.45702 19.03877 8.58705 ******************************************
0.45702 19.03877 16.63337 ******************************************
0.49217 20.50329 18.64495 ******************************************
0.49217 20.50329 6.57547 ******************************************
0.45702 19.03877 12.61021 ******************************************
0.49217 20.50329 14.62179 ******************************************
0.49217 20.50329 10.59863 **************9034632.536793**************
1.72351 21.23555 8.58705 ******************************************
1.72351 21.23555 16.63337 ******************************************
1.75866 22.70007 18.64495 ******************************************
1.75866 22.70007 6.57547 ******************************************
1.72351 21.23555 12.61021 ******************************************
1.75866 22.70007 14.62179 ******************************************
1.75866 22.70007 10.59863 ******************************************
2.99000 23.43233 8.58705 ******************************************
2.99000 23.43233 16.63337 ******************************************
2.99000 23.43233 12.61021 ******************************************
0.35155 14.64521 8.58705 ******************************************
0.35155 14.64521 16.63337 ******************************************
0.38671 16.10973 18.64495 ******************************************
0.38671 16.10973 6.57547 ******************************************
0.35155 14.64521 12.61021 ******************************************
0.38671 16.10973 14.62179 ******************************************
0.38671 16.10973 10.59863 ******************************************
1.61804 16.84199 8.58705 ******************************************
1.61804 16.84199 16.63337 ******************************************
1.65320 18.30651 18.64495 ******************************************
1.65320 18.30651 6.57547 ******************************************
1.61804 16.84199 12.61021 ******************************************
1.65320 18.30651 14.62179 ******************************************
1.65320 18.30651 10.59863 ******************************************
2.88454 19.03877 8.58705 ******************************************
2.88454 19.03877 16.63337 ******************************************
2.91969 20.50329 18.64495 ******************************************
2.91969 20.50329 6.57547 **************9328036.755959**************
2.88454 19.03877 12.61021 ******************************************
2.91969 20.50329 14.62179 ******************************************
2.91969 20.50329 10.59863 ******************************************
4.15103 21.23555 8.58705 ******************************************
4.15103 21.23555 16.63337 ******************************************
4.18618 22.70007 18.64495 ******************************************
4.18618 22.70007 6.57547 ******************************************
4.15103 21.23555 12.61021 ******************************************
4.18618 22.70007 14.62179 **************5280813.287839**************
4.18618 22.70007 10.59863 ******************************************
0.24609 10.25165 8.58705 ******************************************
0.24609 10.25165 16.63337 ******************************************
0.28124 11.71617 18.64495 ******************************************
0.28124 11.71617 6.57547 ******************************************
0.24609 10.25165 12.61021 ******************************************
0.28124 11.71617 14.62179 **************4991240.570435**************
0.28124 11.71617 10.59863 ******************************************
1.51258 12.44843 8.58705 ******************************************
1.51258 12.44843 16.63337 ******************************************
1.54773 13.91295 18.64495 ******************************************
1.54773 13.91295 6.57547 ******************************************
1.51258 12.44843 12.61021 ******************************************
1.54773 13.91295 14.62179 ******************************************
1.54773 13.91295 10.59863 ******************************************
2.77907 14.64521 8.58705 ******************************************
2.77907 14.64521 16.63337 ******************************************
2.81423 16.10973 18.64495 ****************************2599854.480892
2.81423 16.10973 6.57547 ******************************************
2.77907 14.64521 12.61021 ******************************************
2.81423 16.10973 14.62179 **************2592331.9765205483745.081132
2.81423 16.10973 10.59863 ******************************************
4.04556 16.84199 8.58705 ****************************2600462.979515
4.04556 16.84199 16.63337 ******************************************
4.08072 18.30651 18.64495 **************9901577.7664676786394.951132
4.08072 18.30651 6.57547 ******************************************
4.04556 16.84199 12.61021 ******************************************
4.08072 18.30651 14.62179 ******************************************
4.08072 18.30651 10.59863 ****************************9511937.986132
0.14062 5.85808 8.58705 ******************************************
0.14062 5.85808 16.63337 ******************************************
0.17578 7.32260 18.64495 ******************************************
0.17578 7.32260 6.57547 ******************************************
0.14062 5.85808 12.61021 ******************************************
0.17578 7.32260 14.62179 ******************************************
0.17578 7.32260 10.59863 ******************************************
1.40711 8.05486 8.58705 ******************************************
1.40711 8.05486 16.63337 ******************************************
1.44227 9.51938 18.64495 ******************************************
1.44227 9.51938 6.57547 ************** 186581.438010**************
1.40711 8.05486 12.61021 ******************************************
1.44227 9.51938 14.62179 ******************************************
1.44227 9.51938 10.59863 **************4152203.738278**************
2.67361 10.25165 8.58705 **************5177266.208790**************
2.67361 10.25165 16.63337 ******************************************
2.70876 11.71617 18.64495 ******************************************
2.70876 11.71617 6.57547 ******************************************
2.67361 10.25165 12.61021 ******************************************
2.70876 11.71617 14.62179 ******************************************
2.70876 11.71617 10.59863 **************1552199.184371**************
3.94010 12.44843 8.58705 ******************************************
3.94010 12.44843 16.63337 ******************************************
3.97525 13.91295 18.64495 ******************************************
3.97525 13.91295 6.57547 ******************************************
3.94010 12.44843 12.61021 ******************************************
3.97525 13.91295 14.62179 ******************************************
3.97525 13.91295 10.59863 ******************************************
0.03516 1.46452 8.58705 ******************************************
0.03516 1.46452 16.63337 ******************************************
0.07031 2.92904 18.64495 ******************************************
0.07031 2.92904 6.57547 ******************************************
0.03516 1.46452 12.61021 ******************************************
0.07031 2.92904 14.62179 ******************************************
0.07031 2.92904 10.59863 ******************************************
1.30165 3.66130 8.58705 ******************************************
1.30165 3.66130 16.63337 ******************************************
1.33680 5.12582 18.64495 ******************************************
1.33680 5.12582 6.57547 ******************************************
1.30165 3.66130 12.61021 ******************************************
1.33680 5.12582 14.62179 ******************************************
1.33680 5.12582 10.59863 ******************************************
2.56814 5.85808 8.58705 ******************************************
2.56814 5.85808 16.63337 ******************************************
2.60330 7.32260 18.64495 9763318.194743****************************
2.60330 7.32260 6.57547 **************9325782.048776**************
2.56814 5.85808 12.61021 ******************************************
2.60330 7.32260 14.62179 ******************************************
2.60330 7.32260 10.59863 ******************************************
3.83463 8.05486 8.58705 ******************************************
3.83463 8.05486 16.63337 ******************************************
3.86979 9.51938 18.64495 ******************************************
3.86979 9.51938 6.57547 ******************************************
3.83463 8.05486 12.61021 ******************************************
3.86979 9.51938 14.62179 ******************************************
3.86979 9.51938 10.59863 ******************************************
1.23134 0.73226 18.64495 ******************************************
1.23134 0.73226 6.57547 9572031.0634829362760.644813**************
1.23134 0.73226 14.62179 **************1906484.363485**************
1.23134 0.73226 10.59863 ******************************************
2.46268 1.46452 8.58705 ******************************************
2.46268 1.46452 16.63337 ******************************************
2.49783 2.92904 18.64495 ******************************************
2.49783 2.92904 6.57547 ******************************************
2.46268 1.46452 12.61021 ******************************************
2.49783 2.92904 14.62179 ******************************************
2.49783 2.92904 10.59863 ******************************************
3.72917 3.66130 8.58705 ******************************************
3.72917 3.66130 16.63337 ******************************************
3.76432 5.12582 18.64495 ******************************************
3.76432 5.12582 6.57547 ******************************************
3.72917 3.66130 12.61021 ******************************************
3.76432 5.12582 14.62179 ******************************************
3.76432 5.12582 10.59863 ******************************************
3.65886 0.73226 18.64495 ******************************************
3.65886 0.73226 6.57547 ******************************************
3.65886 0.73226 14.62179 ******************************************
3.65886 0.73226 10.59863 ******************************************
3.09871 2.79239 21.97223 ******************************************
4.07824 1.23504 3.24820 ******************************************
3.81074 4.02743 3.24820 ******************************************
1.60987 2.79239 3.24820 ****************************3459989.068641
0.71203 1.23504 21.97223 8621108.578121****************************
1.61551 2.57752 24.13769 ******************************************
3.88115 1.34248 24.13769 ******************************************
1.68029 0.10744 24.13769 ******************************************
0.70639 1.44991 1.08273 ******************************************
3.29580 2.68495 1.08273 ******************************************
0.64162 3.92000 1.08273 ******************************************
0.56557 6.81982 21.97223 ******************************************
1.54510 5.26247 3.24820 ******************************************
1.27760 8.05486 3.24820 ******************************************
3.93178 6.81982 3.24820 ****************************4497546.130443
0.83307 4.02743 21.97223 ******************************************
3.03393 5.26247 21.97223 ******************************************
3.93741 6.60495 24.13769 ****************************-377704.686616
1.34801 5.36991 24.13769 ******************************************
4.00219 4.13487 24.13769 ******************************************
3.02830 5.47735 1.08273 ******************************************
0.76266 6.71239 1.08273 ******************************************
2.96352 7.94743 1.08273 ************** 247384.566645**************
2.88747 10.84726 21.97223 1955585.139188****************************
3.86700 9.28991 3.24820 ******************************************
3.59950 12.08230 3.24820 ******************************************
1.39864 10.84726 3.24820 ******************************************
3.15497 8.05486 21.97223 ******************************************
0.50079 9.28991 21.97223 ******************************************
1.40428 10.63238 24.13769 ******************************************
3.66991 9.39734 24.13769 ****************************8929925.499092
1.46905 8.16230 24.13769 ******************************************
0.49516 9.50478 1.08273 ******************************************
3.08456 10.73982 1.08273 ******************************************
0.43038 11.97486 1.08273 ******************************************
0.35434 14.87469 21.97223 ******************************************
1.33387 13.31734 3.24820 ******************************************
1.06637 16.10973 3.24820 ******************************************
3.72054 14.87469 3.24820 ******************************************
0.62184 12.08230 21.97223 ******************************************
2.82270 13.31734 21.97223 ******************************************
3.72618 14.65981 24.13769 ******************************************
1.13678 13.42477 24.13769 ******************************************
3.79096 12.18973 24.13769 ******************************************
2.81706 13.53221 1.08273 ******************************************
0.55143 14.76725 1.08273 ******************************************
2.75229 16.00229 1.08273 ******************************************
2.67624 18.90212 21.97223 ******************************************
3.65577 17.34477 3.24820 ******************************************
3.38827 20.13716 3.24820 -726088.645176****************************
1.18741 18.90212 3.24820 ******************************************
2.94374 16.10973 21.97223 ****************************1764034.258856
0.28956 17.34477 21.97223 ******************************************
1.19304 18.68725 24.13769 ******************************************
3.45868 17.45221 24.13769 5279817.945727****************************
1.25782 16.21716 24.13769 ******************************************
0.28393 17.55964 1.08273 ******************************************
2.87333 18.79468 1.08273 ******************************************
0.21915 20.02972 1.08273 ******************************************
0.14310 22.92955 21.97223 ******************************************
1.12263 21.37220 3.24820 ******************************************
1.48883 0.00000 3.24820 ******************************************
3.50931 22.92955 3.24820 ******************************************
0.41060 20.13716 21.97223 ******************************************
2.61146 21.37220 21.97223 ******************************************
3.51495 22.71468 24.13769 ******************************************
0.92554 21.47964 24.13769 ******************************************
3.57972 20.24460 24.13769 ****************************6521267.219628
2.60583 21.58707 1.08273 ******************************************
0.34019 22.82211 1.08273 8027552.232514****************************
2.54105 24.05716 1.08273 ******************************************
3.36621 0.00000 21.97223 ******************************************
2.39231 1.34248 22.81042 ****************************7289012.523421
-0.07041 2.68495 2.41001 ****************************-416504.964610
2.39231 1.34248 0.24454 ******************************************
-0.07041 2.68495 24.97589 **************4245541.598772**************
2.39231 1.34248 4.08639 **************8413636.176665**************
-0.07041 2.68495 21.13404 6150635.7523333451814.563435**************
2.32190 4.02743 1.92093 **************4991230.8857163418992.322641
2.32190 4.02743 23.29950 3252150.6527253477461.386123**************
2.32190 4.02743 4.57547 ******************************************
2.32190 4.02743 20.64495 8103953.789009**************1618098.193321
-0.14082 5.36991 22.81042 **************6683244.915959**************
2.25149 6.71239 2.41001 8378954.694352****************************
-0.14082 5.36991 0.24454 ******************************************
2.25149 6.71239 24.97589 6648601.052832**************9005545.540296
-0.14082 5.36991 4.08639 5661162.851208****************************
2.25149 6.71239 21.13404 **************-784781.127195**************
-0.21123 8.05486 1.92093 ******************************************
-0.21123 8.05486 23.29950 3731802.9323181398528.0286867628722.824349
-0.21123 8.05486 4.57547 167590.4112661887948.9557145158212.118408
-0.21123 8.05486 20.64495 3111059.509682**************8268070.230247
2.18108 9.39734 22.81042 **************8847221.2582615419780.580230
-0.28164 10.73982 2.41001 ******************************************
2.18108 9.39734 0.24454 3517924.223607****************************
-0.28164 10.73982 24.97589 ******************************************
2.18108 9.39734 4.08639 8446395.514878************** 273011.070217
-0.28164 10.73982 21.13404 6241690.9549621316599.604234**************
2.11067 12.08230 1.92093 ******************************************
2.11067 12.08230 23.29950 ******************************************
2.11067 12.08230 4.57547 4033130.471132****************************
2.11067 12.08230 20.64495 391160.3924537380089.4085521244564.995438
-0.35206 13.42477 22.81042 ******************************************
2.04026 14.76725 2.41001 4216876.029601**************1341665.908464
-0.35206 13.42477 0.24454 ****************************2050342.367992
2.04026 14.76725 24.97589 ******************************************
-0.35206 13.42477 4.08639 **************5597045.195912**************
2.04026 14.76725 21.13404 9925381.048483****************************
-0.42247 16.10973 1.92093 ******************************************
-0.42247 16.10973 23.29950 **************7052416.312020**************
-0.42247 16.10973 4.57547 5383321.9437787518991.757881**************
-0.42247 16.10973 20.64495 5058806.164456 396425.0084855660586.559682
1.96985 17.45221 22.81042 2034533.373138****************************
-0.49288 18.79468 2.41001 8302532.825871****************************
1.96985 17.45221 0.24454 ******************************************
-0.49288 18.79468 24.97589 **************2597513.8751848813819.302365
1.96985 17.45221 4.08639 ************** 205433.009621**************
-0.49288 18.79468 21.13404 6213268.8568093875681.982646**************
1.89944 20.13716 1.92093 **************2873508.642036**************
1.89944 20.13716 23.29950 8402306.103758****************************
1.89944 20.13716 4.57547 8277639.173443 25987.615627 600307.719947
1.89944 20.13716 20.64495 4369414.171755****************************
-0.56329 21.47964 22.81042 **************9271975.8096764757893.145224
1.82902 22.82211 2.41001 6994132.6734763349875.850771**************
-0.56329 21.47964 0.24454 3559737.3421409506129.468813-547045.547163
1.82902 22.82211 24.97589 2996171.3059538246735.4191996095581.033195
-0.56329 21.47964 4.08639 5166596.278292-796219.466921**************
1.82902 22.82211 21.13404 **************4348150.4791036902286.838722
0.00000 0.00000 1.92093 ******************************************
0.00000 0.00000 23.29950 8611638.436116**************3613214.684990
0.00000 0.00000 4.57547 8132740.314860**************4288145.817396
0.00000 0.00000 20.64495 ******************************************
-----------------------------------------------------------------------------------
total drift: ******************************************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.1235342E+12 (-0.3454436E+05)
number of electron 1998.0001921 magnetization
augmentation part 1324.8676538 magnetization
free energy = -0.493078412698E+05 energy without entropy= -0.493078274739E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 9464
total energy-change (2. order) :-0.5609551E+05 (-0.1635530E+06)
number of electron 1998.0000224 magnetization
augmentation part 343.2712457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
0.7094
free energy = -0.105403355177E+06 energy without entropy= -0.105403321206E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) : 0.4763635E+05 (-0.1565021E+06)
number of electron 1998.0002269 magnetization
augmentation part 1040.2456163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
1.1209 0.2676
free energy = -0.577670062165E+05 energy without entropy= -0.577670228652E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) : 0.4262607E+05 (-0.7803520E+04)
number of electron 1998.0002059 magnetization
augmentation part 1056.1558083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
0.9850 0.4590 0.3275
free energy = -0.151409371201E+05 energy without entropy= -0.151408899820E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 9320
total energy-change (2. order) :-0.1268252E+05 (-0.6426815E+05)
number of electron 1998.0000562 magnetization
augmentation part 490.7204506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5193
0.9823 0.5956 0.2496 0.2496
free energy = -0.278234613695E+05 energy without entropy= -0.278234362573E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) : 0.1927701E+05 (-0.1388957E+05)
number of electron 1998.0001925 magnetization
augmentation part 780.4632814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4336
0.7027 0.7027 0.2710 0.2710 0.2208
free energy = -0.854644874601E+04 energy without entropy= -0.854648603814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 8224
total energy-change (2. order) : 0.1515424E+04 (-0.6886748E+04)
number of electron 1998.0002688 magnetization
augmentation part 963.0088133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
0.6807 0.6807 0.2615 0.2615 0.2687 0.0880
free energy = -0.703102431234E+04 energy without entropy= -0.703101791027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) : 0.4442082E+03 (-0.2826731E+04)
number of electron 1998.0002526 magnetization
augmentation part 902.3692919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3410
0.6651 0.6651 0.2710 0.2710 0.2134 0.2134 0.0881
free energy = -0.658681606672E+04 energy without entropy= -0.658685624586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 8360
total energy-change (2. order) :-0.9910984E+02 (-0.1973046E+04)
number of electron 1998.0002057 magnetization
augmentation part 817.5854726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3113
0.6448 0.6448 0.2736 0.2736 0.2578 0.2578 0.0957 0.0424
free energy = -0.668592591117E+04 energy without entropy= -0.668589207099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.1184239E+02 (-0.6164265E+03)
number of electron 1998.0001926 magnetization
augmentation part 784.6279298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
0.6417 0.6417 0.2902 0.2902 0.2511 0.2511 0.0896 0.0560 0.0560
free energy = -0.669776830229E+04 energy without entropy= -0.669777343542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 6904
total energy-change (2. order) : 0.1118600E+03 (-0.9700627E+02)
number of electron 1998.0002008 magnetization
augmentation part 777.6470593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2632
0.6408 0.6408 0.2951 0.2951 0.2492 0.2492 0.0932 0.0636 0.0636 0.0413
free energy = -0.658590826754E+04 energy without entropy= -0.658593916754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) : 0.7463932E+02 (-0.1452974E+02)
number of electron 1998.0001968 magnetization
augmentation part 777.8575948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
0.6408 0.6408 0.2939 0.2939 0.2492 0.2492 0.0944 0.0646 0.0646 0.0426
0.0089
free energy = -0.651126895091E+04 energy without entropy= -0.651111785432E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) : 0.4605787E+01 (-0.3167376E+01)
number of electron 1998.0001962 magnetization
augmentation part 776.1456133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2216
0.6408 0.6408 0.2934 0.2934 0.2493 0.2493 0.0943 0.0622 0.0622 0.0417
0.0160 0.0160
free energy = -0.650666316398E+04 energy without entropy= -0.650649070111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 8312
total energy-change (2. order) :-0.3183258E+02 (-0.1439518E+01)
number of electron 1998.0001973 magnetization
augmentation part 778.7425311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2197
0.6408 0.6408 0.2966 0.2966 0.2489 0.2489 0.0824 0.0976 0.0896 0.0896
0.0468 0.0468 0.0309
free energy = -0.653849574853E+04 energy without entropy= -0.653844244590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 8320
total energy-change (2. order) :-0.2995561E+03 (-0.5264505E+01)
number of electron 1998.0002122 magnetization
augmentation part 801.1875267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
0.6406 0.6406 0.2971 0.2971 0.2487 0.2487 0.0979 0.0845 0.0845 0.0516
0.0516 0.0458 0.0458 0.0302
free energy = -0.683805186264E+04 energy without entropy= -0.683810438029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 8528
total energy-change (2. order) :-0.8054356E+02 (-0.4960355E+01)
number of electron 1998.0002121 magnetization
augmentation part 802.7846753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2220
0.6408 0.6408 0.2275 0.2934 0.2934 0.2482 0.2482 0.1756 0.1756 0.0994
0.0844 0.0844 0.0552 0.0344 0.0280
free energy = -0.691859542562E+04 energy without entropy= -0.691861126154E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.1883366E+03 (-0.2500331E+02)
number of electron 1998.0002118 magnetization
augmentation part 802.9534122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2194
0.6398 0.6398 0.2805 0.2791 0.2791 0.2467 0.2467 0.2234 0.2234 0.0978
0.0926 0.0926 0.0539 0.0539 0.0335 0.0277
free energy = -0.710693207237E+04 energy without entropy= -0.710704168026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 6648
total energy-change (2. order) : 0.2648634E+01 (-0.1070612E+02)
number of electron 1998.0002120 magnetization
augmentation part 801.9401151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2136
0.6405 0.6405 0.3085 0.2763 0.2763 0.2472 0.2472 0.2409 0.2409 0.0912
0.0912 0.0960 0.0588 0.0588 0.0542 0.0340 0.0279
free energy = -0.710428343832E+04 energy without entropy= -0.710434783552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 6664
total energy-change (2. order) :-0.2267610E+02 (-0.1835485E+01)
number of electron 1998.0002127 magnetization
augmentation part 803.1741309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
0.6411 0.6411 0.3922 0.3073 0.3073 0.2764 0.2764 0.2498 0.2498 0.1329
0.1329 0.1055 0.0854 0.0854 0.0617 0.0564 0.0338 0.0278
free energy = -0.712695954138E+04 energy without entropy= -0.712700264137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 7432
total energy-change (2. order) :-0.1243959E+03 (-0.1015768E+02)
number of electron 1998.0002129 magnetization
augmentation part 805.4094235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
0.6413 0.6413 0.4290 0.3268 0.3268 0.2862 0.2862 0.2499 0.2499 0.1467
0.1467 0.1040 0.0907 0.0907 0.0596 0.0596 0.0521 0.0339 0.0278
free energy = -0.725135543161E+04 energy without entropy= -0.725138089293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.1839581E+02 (-0.3086873E+01)
number of electron 1998.0002138 magnetization
augmentation part 802.7869151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.6412 0.6412 0.4158 0.3221 0.3221 0.2839 0.2839 0.2501 0.2501 0.1448
0.1448 0.1045 0.0907 0.0907 0.0615 0.0615 0.0539 0.0339 0.0278 0.0353
free energy = -0.723295962300E+04 energy without entropy= -0.723287939310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.5396078E+01 (-0.3860479E+00)
number of electron 1998.0002152 magnetization
augmentation part 802.0664230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2198
0.6410 0.6410 0.4789 0.3416 0.3416 0.2915 0.2915 0.2497 0.2497 0.1634
0.1634 0.1192 0.1192 0.1075 0.0864 0.0864 0.0639 0.0639 0.0552 0.0339
0.0278
free energy = -0.723835570146E+04 energy without entropy= -0.723826034174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) :-0.8605439E+02 (-0.3935937E+01)
number of electron 1998.0002183 magnetization
augmentation part 808.1792032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
0.5530 0.6405 0.6405 0.3880 0.3880 0.3052 0.3052 0.2497 0.2497 0.2159
0.2159 0.1350 0.1350 0.1061 0.0909 0.0909 0.0686 0.0686 0.0558 0.0636
0.0339 0.0278
free energy = -0.732441008748E+04 energy without entropy= -0.732442738367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.2519858E+02 (-0.1979877E+01)
number of electron 1998.0002159 magnetization
augmentation part 805.0378266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
0.6398 0.6398 0.5107 0.5107 0.4077 0.4077 0.3128 0.3128 0.2484 0.2484
0.1925 0.1925 0.1306 0.1306 0.1153 0.0837 0.0837 0.0710 0.0710 0.0659
0.0556 0.0339 0.0278
free energy = -0.734960866436E+04 energy without entropy= -0.734961497705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) : 0.3971677E+02 (-0.8081537E+01)
number of electron 1998.0002157 magnetization
augmentation part 810.3563966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2717
0.7712 0.7712 0.6386 0.6386 0.5075 0.5075 0.3480 0.3480 0.2527 0.2527
0.2253 0.2253 0.1505 0.1505 0.1231 0.1231 0.0797 0.0797 0.0712 0.0712
0.0673 0.0555 0.0339 0.0278
free energy = -0.730989189608E+04 energy without entropy= -0.730992653780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.3205061E+03 (-0.1809894E+02)
number of electron 1998.0002137 magnetization
augmentation part 822.1279401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2878
0.9123 0.9123 0.5644 0.5644 0.6371 0.6371 0.3755 0.3755 0.2465 0.2465
0.2517 0.2517 0.1629 0.1629 0.1368 0.1368 0.1345 0.0800 0.0800 0.0711
0.0711 0.0670 0.0555 0.0339 0.0278
free energy = -0.698938581336E+04 energy without entropy= -0.698937423372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 6704
total energy-change (2. order) : 0.5155791E+02 (-0.6779247E+02)
number of electron 1998.0002195 magnetization
augmentation part 830.3768900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2864
0.9621 0.9621 0.5832 0.5832 0.6374 0.6374 0.3809 0.3809 0.2539 0.2539
0.2488 0.2488 0.1681 0.1681 0.1388 0.1388 0.1276 0.0806 0.0806 0.0837
0.0712 0.0712 0.0671 0.0555 0.0339 0.0278
free energy = -0.693782790209E+04 energy without entropy= -0.693788507071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 6640
total energy-change (2. order) : 0.1092523E+03 (-0.3485998E+02)
number of electron 1998.0002151 magnetization
augmentation part 834.7952446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2936
1.0504 1.0504 0.6172 0.6172 0.6351 0.6351 0.3919 0.3919 0.2683 0.2683
0.2477 0.2477 0.1797 0.1797 0.1419 0.1419 0.1271 0.1248 0.1248 0.0799
0.0799 0.0712 0.0712 0.0671 0.0555 0.0339 0.0278
free energy = -0.682857556129E+04 energy without entropy= -0.682861212393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 6056
total energy-change (2. order) : 0.5704865E+02 (-0.3441184E+02)
number of electron 1998.0002256 magnetization
augmentation part 854.5298553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2832
1.0497 1.0497 0.6170 0.6170 0.6352 0.6352 0.3921 0.3921 0.2683 0.2683
0.2477 0.2477 0.1798 0.1798 0.1418 0.1418 0.1269 0.1244 0.1244 0.0799
0.0799 0.0712 0.0712 0.0671 0.0555 0.0339 0.0278 0.0035
free energy = -0.677152691471E+04 energy without entropy= -0.677150089611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 6832
total energy-change (2. order) : 0.1177104E+02 (-0.1880095E+02)
number of electron 1998.0002189 magnetization
augmentation part 852.9990916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2838
1.0845 1.0845 0.6240 0.6240 0.6325 0.6325 0.3830 0.3830 0.2642 0.2642
0.2505 0.2505 0.1943 0.1943 0.1572 0.1572 0.1309 0.1309 0.1290 0.0858
0.0858 0.0799 0.0799 0.0712 0.0712 0.0671 0.0555 0.0339 0.0278
free energy = -0.675975587767E+04 energy without entropy= -0.675972596550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 5960
total energy-change (2. order) :-0.7321151E+02 (-0.1198142E+02)
number of electron 1998.0002301 magnetization
augmentation part 860.4315828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
1.1152 1.1152 0.6289 0.6289 0.6320 0.6320 0.3528 0.3528 0.3169 0.3169
0.2410 0.2410 0.2514 0.2514 0.1645 0.1645 0.1368 0.1368 0.1258 0.1083
0.1083 0.0798 0.0798 0.0712 0.0712 0.0671 0.0278 0.0339 0.0555 0.0525
free energy = -0.683296738483E+04 energy without entropy= -0.683295798707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 6072
total energy-change (2. order) : 0.7284729E+02 (-0.1104155E+02)
number of electron 1998.0002261 magnetization
augmentation part 865.2537817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2849
1.1309 1.1309 0.6264 0.6264 0.6325 0.6325 0.3656 0.3656 0.3601 0.3601
0.2500 0.2500 0.2520 0.2520 0.1725 0.1725 0.1458 0.1458 0.1205 0.1187
0.1187 0.0799 0.0799 0.0712 0.0712 0.0671 0.0555 0.0278 0.0339 0.0576
0.0576
free energy = -0.676012009444E+04 energy without entropy= -0.676017361274E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 8144
total energy-change (2. order) :-0.2811396E+03 (-0.1742024E+03)
number of electron 1998.0002192 magnetization
augmentation part 858.7906123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2760
1.1309 1.1309 0.6265 0.6265 0.6325 0.6325 0.3656 0.3656 0.3601 0.3601
0.2500 0.2500 0.2520 0.2520 0.1725 0.1725 0.1458 0.1458 0.1205 0.1187
0.1187 0.0799 0.0799 0.0712 0.0712 0.0671 0.0555 0.0278 0.0339 0.0002
0.0576 0.0576
free energy = -0.704125966193E+04 energy without entropy= -0.704122086382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 8144
total energy-change (2. order) :-0.5445600E+03 (-0.1748534E+03)
number of electron 1998.0002209 magnetization
augmentation part 857.5377337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
1.1311 1.1311 0.6264 0.6264 0.6325 0.6325 0.3659 0.3659 0.3603 0.3603
0.2501 0.2501 0.2520 0.2520 0.1725 0.1725 0.1458 0.1458 0.1205 0.1187
0.1187 0.0799 0.0799 0.0712 0.0712 0.0671 0.0278 0.0339 0.0017 0.0017
0.0555 0.0574 0.0574
free energy = -0.758581964220E+04 energy without entropy= -0.758580549224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.1138390E+04 (-0.7839795E+05)
number of electron 1998.0002220 magnetization
augmentation part 866.4935762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
1.1509 1.1509 0.6220 0.6220 0.6317 0.6317 0.4367 0.4367 0.3758 0.3758
0.2599 0.2599 0.2496 0.2496 0.1833 0.1833 0.1498 0.1498 0.1214 0.1214
0.1204 0.0798 0.0798 0.0791 0.0791 0.0712 0.0712 0.0671 0.0555 0.0339
0.0278 0.0599 0.0017 0.0017
free energy = -0.644742932036E+04 energy without entropy= -0.644740173806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.2182705E+03 (-0.8080368E+02)
number of electron 1998.0002286 magnetization
augmentation part 870.5077289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2802
1.1928 1.1928 0.6607 0.6607 0.6337 0.6337 0.5302 0.5302 0.3903 0.3903
0.2737 0.2737 0.2497 0.2497 0.2075 0.2075 0.1570 0.1570 0.1364 0.1364
0.1352 0.0917 0.0917 0.0278 0.0339 0.0797 0.0797 0.0555 0.0711 0.0711
0.0671 0.0679 0.0679 0.0017 0.0017
free energy = -0.666569980871E+04 energy without entropy= -0.666572396845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.3684740E+02 (-0.5892353E+02)
number of electron 1998.0002196 magnetization
augmentation part 870.4123595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2840
1.2291 1.2291 0.7108 0.7108 0.6342 0.6342 0.5647 0.5647 0.3979 0.3979
0.2848 0.2848 0.2516 0.2516 0.2182 0.2182 0.1591 0.1591 0.1405 0.1405
0.1358 0.1005 0.1005 0.0798 0.0798 0.0744 0.0744 0.0712 0.0712 0.0555
0.0278 0.0339 0.0671 0.0688 0.0017 0.0017
free energy = -0.670254720651E+04 energy without entropy= -0.670255041121E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 6136
total energy-change (2. order) : 0.6159734E+02 (-0.1784566E+02)
number of electron 1998.0002227 magnetization
augmentation part 871.2415397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.2784 1.2784 0.7614 0.7614 0.5937 0.5937 0.6340 0.6340 0.4035 0.4035
0.2945 0.2945 0.2521 0.2521 0.2279 0.2279 0.1646 0.1646 0.1522 0.1522
0.1214 0.1214 0.1210 0.0278 0.0339 0.0853 0.0853 0.0797 0.0797 0.0555
0.0712 0.0712 0.0671 0.0717 0.0717 0.0017 0.0017
free energy = -0.664094987064E+04 energy without entropy= -0.664096043645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 5856
total energy-change (2. order) : 0.6452547E+02 (-0.1267186E+02)
number of electron 1998.0002327 magnetization
augmentation part 871.1937597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
1.3375 1.3375 0.8095 0.8095 0.6164 0.6164 0.6357 0.6357 0.4065 0.4065
0.3076 0.3076 0.2510 0.2510 0.2396 0.2396 0.1801 0.1801 0.1564 0.1564
0.1274 0.1274 0.1198 0.0916 0.0916 0.0278 0.0339 0.0798 0.0798 0.0555
0.0713 0.0713 0.0724 0.0724 0.0671 0.0704 0.0017 0.0017
free energy = -0.657642439568E+04 energy without entropy= -0.657644068885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) : 0.1369706E+03 (-0.1067268E+02)
number of electron 1998.0002266 magnetization
augmentation part 869.8633323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
1.4705 1.4705 0.8882 0.8882 0.6516 0.6516 0.6377 0.6377 0.4147 0.4147
0.3486 0.3486 0.2590 0.2590 0.2460 0.2460 0.2112 0.2112 0.1575 0.1575
0.1372 0.1372 0.1395 0.1008 0.1008 0.0278 0.0339 0.0555 0.0798 0.0798
0.0780 0.0780 0.0712 0.0712 0.0671 0.0732 0.0732 0.0017 0.0017
free energy = -0.643945377976E+04 energy without entropy= -0.643949534410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 7208
total energy-change (2. order) : 0.1456549E+03 (-0.3346217E+02)
number of electron 1998.0002115 magnetization
augmentation part 879.1872321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
1.5710 1.5710 0.9395 0.9395 0.6762 0.6762 0.6357 0.6357 0.4356 0.4356
0.3796 0.3796 0.2689 0.2689 0.2458 0.2458 0.2236 0.2236 0.1583 0.1583
0.1486 0.1388 0.1388 0.0278 0.0339 0.1045 0.0963 0.0963 0.0555 0.0800
0.0800 0.0773 0.0773 0.0712 0.0712 0.0671 0.0739 0.0739 0.0017 0.0017
free energy = -0.629379885614E+04 energy without entropy= -0.629376966720E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 6800
total energy-change (2. order) : 0.3066031E+03 (-0.5755614E+02)
number of electron 1998.0002196 magnetization
augmentation part 886.4219131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3157
1.6130 1.6130 0.9627 0.9627 0.6885 0.6885 0.6370 0.6370 0.4532 0.4532
0.3922 0.3922 0.2739 0.2739 0.2499 0.2499 0.2259 0.2259 0.1588 0.1588
0.1467 0.1467 0.1253 0.1253 0.1047 0.1047 0.0278 0.0339 0.0882 0.0555
0.0799 0.0799 0.0780 0.0780 0.0712 0.0712 0.0671 0.0736 0.0736 0.0017
0.0017
free energy = -0.598719575294E+04 energy without entropy= -0.598712394612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) : 0.1416877E+03 (-0.6860325E+02)
number of electron 1998.0002022 magnetization
augmentation part 896.9035910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3171
1.6473 1.6473 0.9841 0.9841 0.6987 0.6987 0.6408 0.6408 0.4741 0.4741
0.3979 0.3979 0.2774 0.2774 0.2479 0.2479 0.2269 0.2269 0.1653 0.1653
0.1589 0.1589 0.1326 0.1326 0.1174 0.1174 0.0017 0.0017 0.0278 0.0339
0.0936 0.0936 0.0555 0.0799 0.0799 0.0781 0.0781 0.0712 0.0712 0.0671
0.0739 0.0739
free energy = -0.584550802370E+04 energy without entropy= -0.584551055842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 8264
total energy-change (2. order) : 0.6166293E+02 (-0.1142529E+03)
number of electron 1998.0003069 magnetization
augmentation part 900.3377552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3104
1.6495 1.6495 0.9852 0.9852 0.6991 0.6991 0.6411 0.6411 0.4751 0.4751
0.3977 0.3977 0.2774 0.2774 0.2479 0.2479 0.2264 0.2264 0.1684 0.1684
0.1575 0.1575 0.1331 0.1331 0.1177 0.1177 0.0928 0.0928 0.0799 0.0799
0.0781 0.0781 0.0555 0.0712 0.0712 0.0671 0.0739 0.0739 0.0339 0.0278
0.0017 0.0017 0.0145
free energy = -0.578384508933E+04 energy without entropy= -0.578377349138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 6096
total energy-change (2. order) : 0.2132786E+03 (-0.1113173E+03)
number of electron 1998.0002974 magnetization
augmentation part 906.6318935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3038
1.6491 1.6491 0.9851 0.9851 0.6992 0.6992 0.6411 0.6411 0.4749 0.4749
0.3979 0.3979 0.2774 0.2774 0.2479 0.2479 0.2266 0.2266 0.1680 0.1680
0.1579 0.1579 0.1330 0.1330 0.1177 0.1177 0.0930 0.0930 0.0799 0.0799
0.0781 0.0781 0.0555 0.0712 0.0712 0.0671 0.0739 0.0739 0.0139 0.0339
0.0278 0.0017 0.0017 0.0222
free energy = -0.557056650851E+04 energy without entropy= -0.557065555898E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) :-0.2975655E+02 (-0.1842257E+02)
number of electron 1998.0002202 magnetization
augmentation part 901.6615289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2639
1.3656 1.1704 1.1704 0.7189 0.7189 0.5907 0.4997 0.4997 0.3723 0.3723
0.2602 0.2602 0.2101 0.2101 0.1810 0.1810 0.0463 0.1472 0.1472 0.0017
0.0017 0.1158 0.1158 0.1163 0.0278 0.0332 0.0896 0.0896 0.0802 0.0802
0.0750 0.0750 0.0510 0.0554 0.0679 0.0679 0.0755 0.0755 0.0672 0.0719
free energy = -0.560032305589E+04 energy without entropy= -0.560022545308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 9232
total energy-change (2. order) :-0.2563222E+06 (-0.2309376E+06)
number of electron 1998.0048399 magnetization
augmentation part 953.6325359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2574
1.3639 1.1704 1.1704 0.7188 0.7188 0.5915 0.4997 0.4997 0.3721 0.3721
0.2601 0.2601 0.2101 0.2101 0.1811 0.1811 0.0462 0.1472 0.1472 0.0017
0.0017 0.0003 0.1158 0.1158 0.1163 0.0278 0.0332 0.0896 0.0896 0.0802
0.0802 0.0750 0.0750 0.0509 0.0554 0.0679 0.0679 0.0755 0.0755 0.0672
0.0719
free energy = -0.261922567599E+06 energy without entropy= -0.261922542989E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.2508267E+06 (-0.3924210E+04)
number of electron 1998.0035504 magnetization
augmentation part 971.8176892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2513
1.2979 1.1677 1.1677 0.7198 0.7198 0.6279 0.5003 0.5003 0.3706 0.3706
0.2605 0.2605 0.2102 0.2102 0.1825 0.1825 0.0486 0.1461 0.1461 0.0017
0.0017 0.0036 0.1156 0.1156 0.1150 0.0251 0.0278 0.0339 0.0896 0.0896
0.0796 0.0796 0.0619 0.0619 0.0557 0.0741 0.0741 0.0747 0.0747 0.0671
0.0705 0.0705
free energy = -0.110958764840E+05 energy without entropy= -0.110958604456E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 8544
total energy-change (2. order) :-0.7694771E+03 (-0.1063394E+04)
number of electron 1997.9992197 magnetization
augmentation part 913.8362871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2470
1.1683 1.1683 1.2418 0.7214 0.7214 0.6513 0.5005 0.5005 0.3706 0.3706
0.2607 0.2607 0.2106 0.2106 0.1845 0.1845 0.0448 0.0448 0.1459 0.1459
0.0017 0.0017 0.0032 0.1148 0.1148 0.1132 0.0278 0.0335 0.0792 0.0792
0.0422 0.0897 0.0897 0.0784 0.0784 0.0554 0.0774 0.0774 0.0712 0.0712
0.0672 0.0732 0.0732
free energy = -0.118653535603E+05 energy without entropy= -0.118653803729E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) :-0.2817103E+09 (-0.3839742E+06)
number of electron 2004.1962965 magnetization
augmentation part 757.3350674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
1.1690 1.1690 1.2472 0.7217 0.7217 0.6486 0.5014 0.5014 0.3730 0.3730
0.2621 0.2621 0.2107 0.2107 0.1849 0.1849 0.0412 0.0244 0.0244 0.1459
0.1459 0.0017 0.0017 0.0032 0.1148 0.1148 0.1129 0.0278 0.0335 0.0427
0.0799 0.0799 0.0893 0.0893 0.0785 0.0785 0.0553 0.0778 0.0778 0.0709
0.0709 0.0672 0.0734 0.0734
free energy = -0.281722164982E+09 energy without entropy= -0.281722164999E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) : 0.2269001E+09 (-0.1086756E+08)
number of electron 1962.2255736 magnetization
augmentation part 831.7250812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2332
1.9389 1.0796 1.0796 0.6012 0.6012 0.4182 0.4182 0.2823 0.2823 0.2440
0.2440 0.1826 0.1826 0.0426 0.0426 0.1574 0.1574 0.0126 0.0017 0.0017
0.0024 0.0031 0.0234 0.1136 0.1136 0.0939 0.0939 0.0310 0.0431 0.0886
0.0886 0.0856 0.0856 0.0783 0.0783 0.0563 0.0691 0.0691 0.0702 0.0702
free energy = -0.548220735874E+08 energy without entropy= -0.548220735482E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) : 0.4818557E+08 (-0.1911618E+07)
number of electron 1912.1931145 magnetization
augmentation part 483.3999994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2282
1.9334 1.0790 1.0790 0.6022 0.6022 0.4214 0.4214 0.2869 0.2869 0.2430
0.2430 0.1835 0.1835 0.0427 0.0427 0.1577 0.1577 0.0167 0.0019 0.0017
0.0017 0.0075 0.0030 0.1140 0.1140 0.0948 0.0948 0.0235 0.0311 0.0433
0.0884 0.0884 0.0859 0.0859 0.0788 0.0788 0.0693 0.0693 0.0701 0.0701
0.0561
free energy = -0.663650319804E+07 energy without entropy= -0.663650320190E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) :-0.7104457E+07 (-0.1325155E+08)
number of electron 1743.0016231 magnetization
augmentation part 594.2595375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2222
1.9062 1.0794 1.0794 0.6016 0.6016 0.4219 0.4219 0.2887 0.2887 0.2427
0.2427 0.1835 0.1835 0.0428 0.0428 0.1577 0.1577 0.0166 0.0017 0.0052
0.0017 0.0017 0.0017 0.0030 0.1139 0.1139 0.0947 0.0947 0.0235 0.0311
0.0433 0.0884 0.0884 0.0860 0.0860 0.0787 0.0787 0.0694 0.0694 0.0702
0.0702 0.0561
free energy = -0.137409597732E+08 energy without entropy= -0.137409597655E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) :-0.6990667E+09 (-0.6158290E+09)
number of electron 1819.9356031 magnetization
augmentation part 711.2145878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
1.9809 1.0787 1.0787 0.6016 0.6016 0.4138 0.4138 0.2785 0.2785 0.2455
0.2455 0.1835 0.1835 0.1576 0.1576 0.0399 0.0399 0.0195 0.0132 0.0986
0.0986 0.1131 0.1131 0.0014 0.0010 0.0017 0.0017 0.0030 0.0157 0.0234
0.0311 0.0888 0.0888 0.0433 0.0860 0.0860 0.0787 0.0787 0.0694 0.0694
0.0701 0.0701 0.0562
free energy = -0.712807667488E+09 energy without entropy= -0.712807667450E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.7121203E+09 (-0.3473478E+05)
number of electron 1569.1538333 magnetization
augmentation part 879.3813467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2121
1.9260 1.0785 1.0785 0.6099 0.6099 0.4149 0.4149 0.2476 0.2476 0.2451
0.2451 0.1822 0.1822 0.1550 0.1550 0.0530 0.0530 0.1008 0.1008 0.1121
0.1121 0.0912 0.0912 0.0858 0.0858 0.0776 0.0776 0.0691 0.0691 0.0692
0.0692 0.0562 0.0424 0.0294 0.0294 0.0292 0.0111 0.0111 0.0064 0.0016
0.0008 0.0017 0.0017 0.0030
free energy = -0.687362309880E+06 energy without entropy= -0.687362329076E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 5432
total energy-change (2. order) :-0.9064726E+09 (-0.1655210E+09)
number of electron 1328.0821579 magnetization
augmentation part 876.9987540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
1.8716 1.1312 0.6594 0.6594 0.4642 0.4642 0.3263 0.3263 0.2201 0.2201
0.1815 0.1815 0.0589 0.0589 0.1479 0.1479 0.1155 0.1155 0.0123 0.0083
0.0048 0.0048 0.0030 0.0030 0.0007 0.0017 0.0017 0.0552 0.0552 0.0886
0.0886 0.0420 0.0753 0.0753 0.0696 0.0696 0.0655 0.0655 0.0700 0.0747
free energy = -0.907160002547E+09 energy without entropy= -0.907160002565E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.8881626E+09 (-0.1646640E+08)
number of electron 1556.7381866 magnetization
augmentation part 924.8501582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2023
1.8578 1.1536 0.6576 0.6576 0.4676 0.4676 0.3273 0.3273 0.2220 0.2220
0.1808 0.1808 0.1468 0.1468 0.0581 0.0581 0.1154 0.1154 0.0892 0.0892
0.0755 0.0755 0.0752 0.0694 0.0683 0.0683 0.0675 0.0675 0.0446 0.0446
0.0384 0.0200 0.0123 0.0070 0.0049 0.0049 0.0031 0.0030 0.0007 0.0017
0.0017
free energy = -0.189973554754E+08 energy without entropy= -0.189973554873E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.1805098E+09 (-0.2673610E+05)
number of electron 1453.3504614 magnetization
augmentation part 875.1284226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1989
1.8582 1.1536 0.6572 0.6572 0.4683 0.4683 0.3272 0.3272 0.2217 0.2217
0.1808 0.1808 0.1469 0.1469 0.0576 0.0576 0.1152 0.1152 0.0342 0.0342
0.0893 0.0893 0.0500 0.0500 0.0758 0.0758 0.0690 0.0690 0.0736 0.0736
0.0647 0.0647 0.0417 0.0125 0.0069 0.0046 0.0046 0.0036 0.0007 0.0017
0.0017 0.0030
free energy = -0.199507165174E+09 energy without entropy= -0.199507165194E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.2532101E+10 (-0.1751579E+10)
number of electron 1448.7951960 magnetization
augmentation part 893.6670235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1962
1.8694 1.1543 0.6575 0.6575 0.4683 0.4683 0.3269 0.3269 0.2222 0.2222
0.1808 0.1808 0.0564 0.0564 0.1464 0.1464 0.0475 0.0475 0.1153 0.1153
0.0893 0.0893 0.0490 0.0490 0.0759 0.0759 0.0690 0.0690 0.0741 0.0721
0.0655 0.0655 0.0426 0.0426 0.0126 0.0072 0.0046 0.0046 0.0036 0.0007
0.0017 0.0017 0.0030
free energy = -0.273160804842E+10 energy without entropy= -0.273160804842E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 5320
total energy-change (2. order) :-0.1914642E+11 (-0.9451983E+09)
number of electron 1267.1427716 magnetization
augmentation part 816.2064847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1918
1.8681 1.1567 0.6568 0.6568 0.4675 0.4675 0.3268 0.3268 0.2221 0.2221
0.1808 0.1808 0.0565 0.0565 0.1459 0.1459 0.0467 0.0467 0.1151 0.1151
0.0890 0.0890 0.0464 0.0464 0.0749 0.0749 0.0753 0.0725 0.0725 0.0657
0.0657 0.0649 0.0401 0.0401 0.0122 0.0131 0.0131 0.0054 0.0054 0.0028
0.0030 0.0007 0.0017 0.0017
free energy = -0.218780265515E+11 energy without entropy= -0.218780265514E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 61) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.1761339E+11 (-0.6123092E+07)
number of electron 1248.1212798 magnetization
augmentation part 871.6100040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1784
1.8260 1.3296 0.5340 0.5340 0.3484 0.3484 0.2062 0.2062 0.1873 0.1873
0.0586 0.0586 0.1214 0.1214 0.0491 0.0491 0.0868 0.0868 0.0785 0.0785
0.0701 0.0701 0.0753 0.0595 0.0595 0.0644 0.0644 0.0410 0.0410 0.0410
0.0127 0.0127 0.0075 0.0054 0.0054 0.0031 0.0030 0.0007 0.0017 0.0017
free energy = -0.426463946151E+10 energy without entropy= -0.426463946148E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 62) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.1367537E+11 (-0.1670596E+10)
number of electron 1139.9577016 magnetization
augmentation part 793.0444705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1742
1.8262 1.3337 0.5351 0.5351 0.3473 0.3473 0.2055 0.2055 0.1870 0.1870
0.0586 0.0586 0.1251 0.1181 0.0484 0.0484 0.0873 0.0873 0.0781 0.0781
0.0772 0.0725 0.0725 0.0645 0.0645 0.0552 0.0552 0.0353 0.0353 0.0400
0.0158 0.0133 0.0133 0.0074 0.0052 0.0052 0.0032 0.0030 0.0007 0.0017
0.0017
free energy = -0.179400084839E+11 energy without entropy= -0.179400084839E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 63) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.8422735E+10 (-0.7491437E+08)
number of electron 904.5279686 magnetization
augmentation part 667.6120929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1700
1.8293 1.3338 0.5351 0.5351 0.3474 0.3474 0.2055 0.2055 0.1869 0.1869
0.0587 0.0587 0.1246 0.1185 0.0485 0.0485 0.0874 0.0874 0.0781 0.0781
0.0774 0.0719 0.0719 0.0649 0.0649 0.0556 0.0556 0.0363 0.0363 0.0402
0.0132 0.0132 0.0050 0.0050 0.0079 0.0035 0.0053 0.0035 0.0035 0.0016
0.0016 0.0007
free energy = -0.263627430752E+11 energy without entropy= -0.263627430752E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 64) ---------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.3470857E+10 (-0.1643086E+10)
number of electron 1295.1949521 magnetization
augmentation part 756.6468458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1663
1.8289 1.3322 0.5351 0.5351 0.3475 0.3475 0.2058 0.2058 0.1868 0.1868
0.1253 0.0583 0.0583 0.1178 0.0477 0.0477 0.0875 0.0875 0.0781 0.0781
0.0773 0.0722 0.0722 0.0650 0.0650 0.0548 0.0548 0.0402 0.0351 0.0351
0.0132 0.0132 0.0106 0.0084 0.0084 0.0059 0.0059 0.0072 0.0026 0.0030
0.0017 0.0017 0.0007
free energy = -0.298336002816E+11 energy without entropy= -0.298336002816E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 65) ---------------------------------------
eigenvalue-minimisations : 6528
total energy-change (2. order) : 0.2284546E+11 (-0.3998881E+06)
number of electron 1089.9405222 magnetization
augmentation part 786.6108604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1638
1.8138 1.3241 0.5386 0.5386 0.3476 0.3476 0.2070 0.2070 0.1887 0.1887
0.0631 0.0631 0.1207 0.1207 0.0498 0.0498 0.0869 0.0869 0.0785 0.0785
0.0770 0.0770 0.0760 0.0693 0.0693 0.0657 0.0453 0.0453 0.0452 0.0185
0.0185 0.0184 0.0188 0.0188 0.0137 0.0056 0.0056 0.0072 0.0030 0.0007
0.0017 0.0017 0.0036 0.0031
free energy = -0.698814289813E+10 energy without entropy= -0.698814289816E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 66) ---------------------------------------
eigenvalue-minimisations : 6792
total energy-change (2. order) :-0.4066927E+10 (-0.1463053E+09)
number of electron 1394.0609458 magnetization
augmentation part 1000.5704475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1484
1.7701 1.2950 0.4450 0.4450 0.2315 0.2315 0.1555 0.1555 0.0575 0.0575
0.0507 0.0507 0.0883 0.0883 0.0863 0.0863 0.0732 0.0732 0.0759 0.0701
0.0701 0.0463 0.0463 0.0470 0.0304 0.0178 0.0165 0.0165 0.0129 0.0129
0.0063 0.0052 0.0052 0.0034 0.0018 0.0018 0.0018 0.0031 0.0028 0.0007
free energy = -0.110550699811E+11 energy without entropy= -0.110550699811E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 67) ---------------------------------------
eigenvalue-minimisations : 7512
total energy-change (2. order) : 0.1104225E+11 (-0.7097304E+07)
number of electron 1291.3459773 magnetization
augmentation part 837.2981201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1450
1.7677 1.2919 0.4452 0.4452 0.2322 0.2322 0.1564 0.1564 0.0543 0.0543
0.0904 0.0904 0.0869 0.0869 0.0799 0.0728 0.0728 0.0701 0.0701 0.0459
0.0459 0.0468 0.0396 0.0396 0.0276 0.0207 0.0195 0.0195 0.0145 0.0145
0.0125 0.0125 0.0090 0.0059 0.0029 0.0029 0.0007 0.0017 0.0017 0.0036
0.0030
free energy = -0.128186460265E+08 energy without entropy= -0.128186460303E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 68) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.1157134E+06 (-0.5515879E+05)
number of electron 1317.1239712 magnetization
augmentation part 849.1839569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1427
1.7633 1.2900 0.4476 0.4476 0.2346 0.2346 0.1581 0.1581 0.0517 0.0517
0.0915 0.0915 0.0853 0.0846 0.0846 0.0729 0.0729 0.0695 0.0695 0.0442
0.0442 0.0393 0.0393 0.0469 0.0320 0.0320 0.0198 0.0198 0.0205 0.0205
0.0130 0.0130 0.0144 0.0085 0.0056 0.0056 0.0026 0.0007 0.0017 0.0017
0.0036 0.0030
free energy = -0.129343594703E+08 energy without entropy= -0.129343594595E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 69) ---------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.3862625E+10 (-0.7831140E+09)
number of electron 1287.2418556 magnetization
augmentation part 836.5578840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
1.7615 1.2818 0.4498 0.4498 0.2371 0.2371 0.1576 0.1576 0.0524 0.0524
0.0542 0.0542 0.0904 0.0904 0.0542 0.0542 0.0852 0.0852 0.0731 0.0731
0.0728 0.0728 0.0621 0.0502 0.0462 0.0462 0.0190 0.0190 0.0175 0.0175
0.0185 0.0185 0.0128 0.0128 0.0089 0.0055 0.0055 0.0026 0.0007 0.0017
0.0017 0.0036 0.0030
free energy = -0.387555924398E+10 energy without entropy= -0.387555924400E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 70) ---------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) : 0.3872285E+10 (-0.3973755E+05)
number of electron 1366.7343546 magnetization
augmentation part 949.8056003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1391
1.7613 1.2755 0.4490 0.4490 0.2374 0.2374 0.1569 0.1569 0.0570 0.0570
0.0529 0.0529 0.0624 0.0624 0.0895 0.0895 0.0869 0.0869 0.0721 0.0721
0.0693 0.0693 0.0666 0.0509 0.0509 0.0488 0.0198 0.0198 0.0241 0.0241
0.0178 0.0178 0.0120 0.0120 0.0166 0.0102 0.0055 0.0044 0.0037 0.0030
0.0017 0.0017 0.0007 0.0024
free energy = -0.327397623798E+07 energy without entropy= -0.327397625241E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 71) ---------------------------------------
eigenvalue-minimisations : 7080
total energy-change (2. order) :-0.2210047E+07 (-0.3947058E+07)
number of electron 1400.0058678 magnetization
augmentation part 934.1792020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1043
1.4171 0.4053 0.4053 0.3462 0.1446 0.1446 0.0786 0.0786 0.0649 0.0649
0.0960 0.0871 0.0871 0.0818 0.0818 0.0785 0.0502 0.0561 0.0561 0.0507
0.0507 0.0509 0.0346 0.0136 0.0136 0.0151 0.0151 0.0208 0.0164 0.0164
0.0116 0.0087 0.0087 0.0072 0.0037 0.0007 0.0017 0.0017 0.0036 0.0030
free energy = -0.548402278425E+07 energy without entropy= -0.548402277452E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 72) ---------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.5198913E+07 (-0.3039549E+05)
number of electron 1623.6336073 magnetization
augmentation part 1058.3095046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1029
1.4417 0.4037 0.4037 0.3459 0.1449 0.1449 0.0789 0.0789 0.0712 0.0712
0.0959 0.0879 0.0879 0.0815 0.0815 0.0790 0.0507 0.0556 0.0556 0.0530
0.0530 0.0510 0.0354 0.0208 0.0141 0.0141 0.0138 0.0138 0.0157 0.0157
0.0117 0.0086 0.0086 0.0039 0.0007 0.0017 0.0017 0.0041 0.0031 0.0076
0.0077
free energy = -0.285110054977E+06 energy without entropy= -0.285110071296E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 73) ---------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) :-0.7707808E+09 (-0.5198592E+09)
number of electron 1335.3716950 magnetization
augmentation part 842.3235249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1013
1.4397 0.4038 0.4038 0.3440 0.1455 0.1455 0.0788 0.0788 0.0704 0.0704
0.0901 0.0901 0.0907 0.0807 0.0807 0.0782 0.0507 0.0572 0.0572 0.0541
0.0541 0.0518 0.0358 0.0197 0.0197 0.0138 0.0138 0.0162 0.0162 0.0203
0.0157 0.0157 0.0115 0.0092 0.0092 0.0072 0.0036 0.0007 0.0017 0.0017
0.0036 0.0030
free energy = -0.771065935299E+09 energy without entropy= -0.771065935318E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 74) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.1088939E+10 (-0.1591655E+05)
number of electron 1022.6302675 magnetization
augmentation part 681.2049360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1011
1.4359 0.4073 0.4073 0.3352 0.1514 0.1514 0.0772 0.0772 0.0643 0.0643
0.0711 0.0711 0.0936 0.0868 0.0868 0.0816 0.0816 0.0504 0.0750 0.0640
0.0640 0.0390 0.0390 0.0484 0.0366 0.0259 0.0143 0.0143 0.0151 0.0151
0.0203 0.0161 0.0161 0.0115 0.0091 0.0091 0.0072 0.0036 0.0007 0.0017
0.0017 0.0035 0.0030
free energy = -0.186000457330E+10 energy without entropy= -0.186000457330E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 75) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.1868949E+11 (-0.2272076E+10)
number of electron 922.5886052 magnetization
augmentation part 629.1013863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1016
1.4418 0.4074 0.4074 0.3381 0.1487 0.1487 0.0954 0.0954 0.0772 0.0772
0.0670 0.0670 0.0907 0.0907 0.0913 0.0796 0.0796 0.0796 0.0504 0.0575
0.0575 0.0479 0.0479 0.0545 0.0381 0.0381 0.0340 0.0139 0.0139 0.0152
0.0152 0.0204 0.0165 0.0165 0.0116 0.0089 0.0089 0.0037 0.0073 0.0007
0.0017 0.0017 0.0036 0.0030
free energy = -0.205494905413E+11 energy without entropy= -0.205494905421E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 76) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.6730165E+10 (-0.4324251E+09)
number of electron 1133.3189589 magnetization
augmentation part 793.9625535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
1.2722 0.4741 0.1611 0.1611 0.1053 0.1053 0.0766 0.0766 0.0722 0.0722
0.0908 0.0908 0.0478 0.0764 0.0735 0.0735 0.0438 0.0438 0.0552 0.0552
0.0509 0.0509 0.0476 0.0358 0.0278 0.0143 0.0143 0.0202 0.0125 0.0125
0.0149 0.0149 0.0113 0.0062 0.0062 0.0045 0.0077 0.0007 0.0033 0.0033
free energy = -0.138193255501E+11 energy without entropy= -0.138193255511E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 77) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.4198866E+10 (-0.7104618E+09)
number of electron 1091.9141944 magnetization
augmentation part 742.8763077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0884
1.2718 0.4739 0.1593 0.1593 0.1067 0.1067 0.0762 0.0762 0.0729 0.0729
0.0920 0.0920 0.0766 0.0766 0.0478 0.0731 0.0612 0.0612 0.0453 0.0453
0.0512 0.0400 0.0400 0.0316 0.0316 0.0327 0.0196 0.0196 0.0144 0.0144
0.0148 0.0148 0.0109 0.0060 0.0055 0.0055 0.0102 0.0007 0.0058 0.0033
0.0033
free energy = -0.962045947051E+10 energy without entropy= -0.962045947096E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 78) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.7701087E+10 (-0.2472339E+08)
number of electron 1109.2111642 magnetization
augmentation part 782.3625136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0877
1.2766 0.4738 0.1601 0.1601 0.1006 0.1006 0.0772 0.0772 0.0709 0.0709
0.0924 0.0924 0.0479 0.0552 0.0552 0.0772 0.0772 0.0726 0.0624 0.0624
0.0408 0.0408 0.0512 0.0419 0.0419 0.0342 0.0146 0.0146 0.0216 0.0216
0.0111 0.0123 0.0123 0.0141 0.0141 0.0061 0.0061 0.0048 0.0076 0.0007
0.0033 0.0033
free energy = -0.173215465202E+11 energy without entropy= -0.173215465206E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 79) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.5441908E+10 (-0.2097554E+10)
number of electron 1184.2817914 magnetization
augmentation part 867.9083454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0883
1.2744 0.4715 0.1617 0.1617 0.1165 0.1165 0.0806 0.0806 0.0722 0.0722
0.0925 0.0925 0.0794 0.0794 0.0623 0.0623 0.0485 0.0664 0.0567 0.0567
0.0503 0.0503 0.0411 0.0411 0.0517 0.0380 0.0380 0.0302 0.0145 0.0145
0.0198 0.0198 0.0152 0.0152 0.0096 0.0096 0.0047 0.0047 0.0097 0.0007
0.0048 0.0033 0.0033
free energy = -0.118796385424E+11 energy without entropy= -0.118796385478E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 80) ---------------------------------------
eigenvalue-minimisations : 7144
total energy-change (2. order) : 0.1049285E+11 (-0.1192485E+08)
number of electron 1367.1798915 magnetization
augmentation part 929.8562235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0894
1.2837 0.4746 0.1686 0.1686 0.1101 0.1101 0.0858 0.0858 0.0847 0.0847
0.0726 0.0726 0.0902 0.0902 0.0482 0.0812 0.0771 0.0771 0.0545 0.0545
0.0540 0.0540 0.0557 0.0557 0.0421 0.0421 0.0414 0.0386 0.0293 0.0144
0.0144 0.0185 0.0185 0.0136 0.0136 0.0106 0.0078 0.0050 0.0050 0.0106
0.0007 0.0062 0.0033 0.0033
free energy = -0.138678465002E+10 energy without entropy= -0.138678465008E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 81) ---------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) : 0.1254422E+10 (-0.1235749E+09)
number of electron 1615.6109958 magnetization
augmentation part 896.9149247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0787
1.1404 0.2723 0.1546 0.1546 0.0791 0.0791 0.0710 0.0710 0.0762 0.0762
0.0837 0.0837 0.0476 0.0672 0.0672 0.0609 0.0609 0.0552 0.0503 0.0503
0.0444 0.0444 0.0402 0.0402 0.0296 0.0140 0.0140 0.0196 0.0196 0.0149
0.0149 0.0145 0.0103 0.0103 0.0031 0.0041 0.0041 0.0034 0.0004 0.0004
free energy = -0.132362962730E+09 energy without entropy= -0.132362962761E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 82) ---------------------------------------
eigenvalue-minimisations : 6944
total energy-change (2. order) : 0.1319763E+09 (-0.4865546E+05)
number of electron 1586.4277526 magnetization
augmentation part 794.1098201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0803
1.1530 0.2742 0.1765 0.1765 0.1001 0.0818 0.0818 0.0706 0.0706 0.0747
0.0747 0.0733 0.0733 0.0480 0.0670 0.0670 0.0637 0.0598 0.0598 0.0512
0.0512 0.0424 0.0424 0.0405 0.0405 0.0296 0.0144 0.0144 0.0148 0.0148
0.0186 0.0186 0.0162 0.0101 0.0101 0.0028 0.0010 0.0010 0.0047 0.0039
0.0035
free energy = -0.386687857173E+06 energy without entropy= -0.386687851006E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 83) ---------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.1393422E+06 (-0.1301723E+05)
number of electron 1567.1421710 magnetization
augmentation part 692.7708494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0843
1.1860 0.3144 0.2053 0.2053 0.0852 0.0852 0.0905 0.0905 0.0705 0.0705
0.0887 0.0887 0.0713 0.0713 0.0477 0.0695 0.0695 0.0602 0.0602 0.0588
0.0523 0.0523 0.0447 0.0447 0.0425 0.0368 0.0294 0.0145 0.0145 0.0195
0.0195 0.0149 0.0149 0.0104 0.0104 0.0134 0.0032 0.0035 0.0035 0.0016
0.0033 0.0007
free energy = -0.526030105597E+06 energy without entropy= -0.526030086401E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 84) ---------------------------------------
eigenvalue-minimisations : 7568
total energy-change (2. order) :-0.5135016E+08 (-0.2114557E+08)
number of electron 1549.3486185 magnetization
augmentation part 582.4681483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0867
1.2027 0.3017 0.2191 0.2191 0.1233 0.1233 0.1072 0.0818 0.0818 0.0705
0.0705 0.0737 0.0737 0.0789 0.0789 0.0477 0.0689 0.0689 0.0613 0.0613
0.0594 0.0535 0.0535 0.0445 0.0445 0.0404 0.0404 0.0293 0.0144 0.0144
0.0193 0.0193 0.0148 0.0148 0.0142 0.0103 0.0103 0.0031 0.0039 0.0039
0.0034 0.0006 0.0002
free energy = -0.518761902578E+08 energy without entropy= -0.518761902253E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 85) ---------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) : 0.5173017E+08 (-0.4805646E+04)
number of electron 1506.9506681 magnetization
augmentation part 484.2623550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0916
1.2319 0.3154 0.2338 0.2338 0.1761 0.1761 0.1113 0.1113 0.0848 0.0848
0.0702 0.0702 0.0716 0.0716 0.0847 0.0847 0.0477 0.0677 0.0677 0.0608
0.0608 0.0597 0.0536 0.0536 0.0442 0.0442 0.0407 0.0399 0.0292 0.0144
0.0144 0.0192 0.0192 0.0148 0.0148 0.0104 0.0104 0.0142 0.0030 0.0038
0.0038 0.0033 0.0006 0.0004
free energy = -0.146024389425E+06 energy without entropy= -0.146024387627E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 86) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) :-0.1181411E+06 (-0.1003439E+06)
number of electron 1605.1001390 magnetization
augmentation part 763.9814873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0802
0.9589 0.2259 0.2259 0.1807 0.1793 0.1793 0.0812 0.0812 0.0864 0.0864
0.0601 0.0601 0.0646 0.0646 0.0600 0.0600 0.0620 0.0620 0.0507 0.0507
0.0404 0.0404 0.0370 0.0200 0.0200 0.0263 0.0220 0.0220 0.0205 0.0171
0.0139 0.0139 0.0083 0.0047 0.0047 0.0039 0.0007 0.0060 0.0031 0.0034
free energy = -0.264165462194E+06 energy without entropy= -0.264165450736E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 87) ---------------------------------------
eigenvalue-minimisations : 6104
total energy-change (2. order) :-0.4005035E+08 (-0.1027144E+05)
number of electron 1544.7464457 magnetization
augmentation part 709.1650110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.9293 0.2421 0.2230 0.2230 0.1919 0.1746 0.1746 0.0803 0.0803 0.0861
0.0861 0.0591 0.0591 0.0648 0.0648 0.0603 0.0603 0.0626 0.0626 0.0512
0.0512 0.0393 0.0393 0.0356 0.0211 0.0260 0.0234 0.0234 0.0199 0.0199
0.0201 0.0144 0.0144 0.0083 0.0048 0.0048 0.0036 0.0007 0.0060 0.0032
0.0033
free energy = -0.403145193790E+08 energy without entropy= -0.403145193467E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 88) ---------------------------------------
eigenvalue-minimisations : 7008
total energy-change (2. order) :-0.5435853E+08 (-0.3444560E+07)
number of electron 1631.4275771 magnetization
augmentation part 825.6678667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0841
0.8850 0.2315 0.2315 0.2195 0.2195 0.1911 0.1497 0.1497 0.0817 0.0817
0.0820 0.0820 0.0586 0.0586 0.0636 0.0636 0.0613 0.0613 0.0631 0.0631
0.0503 0.0503 0.0355 0.0355 0.0247 0.0329 0.0279 0.0279 0.0207 0.0207
0.0152 0.0152 0.0235 0.0200 0.0081 0.0050 0.0050 0.0035 0.0007 0.0060
0.0032 0.0033
free energy = -0.946730479360E+08 energy without entropy= -0.946730479445E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 89) ---------------------------------------
eigenvalue-minimisations : 5944
total energy-change (2. order) :-0.7455584E+08 (-0.9495444E+04)
number of electron 1709.5503522 magnetization
augmentation part 844.5005420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0825
0.8829 0.2199 0.2199 0.2239 0.2239 0.1919 0.1462 0.1462 0.0795 0.0795
0.0850 0.0850 0.0666 0.0666 0.0551 0.0551 0.0717 0.0611 0.0611 0.0648
0.0474 0.0474 0.0471 0.0283 0.0316 0.0316 0.0363 0.0283 0.0283 0.0187
0.0187 0.0156 0.0156 0.0210 0.0108 0.0082 0.0051 0.0051 0.0045 0.0037
0.0027 0.0028 0.0007
free energy = -0.169228888787E+09 energy without entropy= -0.169228888833E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 90) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) : 0.1327226E+09 (-0.3507294E+08)
number of electron 1621.4477780 magnetization
augmentation part 823.5219268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0842
0.8819 0.2203 0.2203 0.2276 0.2276 0.1886 0.1460 0.1460 0.1355 0.0656
0.0782 0.0782 0.0841 0.0841 0.0693 0.0693 0.0490 0.0490 0.0612 0.0612
0.0623 0.0623 0.0505 0.0505 0.0269 0.0329 0.0329 0.0347 0.0218 0.0218
0.0162 0.0162 0.0256 0.0256 0.0247 0.0205 0.0081 0.0052 0.0052 0.0032
0.0007 0.0057 0.0030 0.0034
free energy = -0.365063351390E+08 energy without entropy= -0.365063351475E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 91) ---------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.1839093E+10 (-0.3979570E+07)
number of electron 1510.0819453 magnetization
augmentation part 800.0919780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0731
0.3244 0.2036 0.2036 0.2057 0.2057 0.1811 0.1417 0.1417 0.0920 0.0920
0.0758 0.0758 0.0852 0.0852 0.0612 0.0612 0.0673 0.0673 0.0663 0.0586
0.0508 0.0508 0.0322 0.0322 0.0363 0.0363 0.0333 0.0267 0.0267 0.0239
0.0141 0.0141 0.0163 0.0163 0.0049 0.0049 0.0026 0.0007 0.0041 0.0033
free energy = -0.187559937914E+10 energy without entropy= -0.187559937910E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 92) ---------------------------------------
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.1875449E+10 (-0.2861152E+05)
number of electron 1996.8792339 magnetization
augmentation part 1223.4392053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0757
0.2566 0.2025 0.2025 0.2066 0.2066 0.2020 0.2020 0.1363 0.1363 0.0977
0.0977 0.0941 0.0941 0.0760 0.0760 0.0633 0.0633 0.0652 0.0652 0.0678
0.0502 0.0502 0.0514 0.0411 0.0411 0.0332 0.0332 0.0381 0.0264 0.0205
0.0205 0.0178 0.0178 0.0139 0.0139 0.0048 0.0048 0.0026 0.0008 0.0048
0.0033
free energy = -0.150810439737E+06 energy without entropy= -0.150810469496E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 93) ---------------------------------------
eigenvalue-minimisations : 8352
total energy-change (2. order) :-0.1019931E+07 (-0.8801375E+06)
number of electron 1899.2731499 magnetization
augmentation part 1179.3524410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0800
0.2753 0.2551 0.2551 0.1990 0.1990 0.1878 0.1768 0.1768 0.1408 0.1408
0.0980 0.0980 0.0945 0.0945 0.0748 0.0748 0.0658 0.0658 0.0655 0.0655
0.0663 0.0329 0.0329 0.0554 0.0495 0.0495 0.0319 0.0319 0.0319 0.0319
0.0316 0.0249 0.0142 0.0142 0.0168 0.0168 0.0052 0.0052 0.0025 0.0008
0.0049 0.0033
free energy = -0.117074151449E+07 energy without entropy= -0.117074152621E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 94) ---------------------------------------
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.3672159E+06 (-0.5166337E+04)
number of electron 1800.1457437 magnetization
augmentation part 1131.6591582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0897
0.3408 0.3408 0.2572 0.2572 0.2402 0.2010 0.2010 0.1995 0.1995 0.1385
0.1385 0.1005 0.1005 0.0780 0.0780 0.0865 0.0865 0.0601 0.0601 0.0652
0.0652 0.0684 0.0454 0.0454 0.0507 0.0507 0.0507 0.0338 0.0338 0.0394
0.0270 0.0195 0.0195 0.0168 0.0168 0.0133 0.0133 0.0040 0.0040 0.0027
0.0008 0.0041 0.0032
free energy = -0.803525651995E+06 energy without entropy= -0.803525629611E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 95) ---------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.1380464E+06 (-0.5123644E+04)
number of electron 1718.2729484 magnetization
augmentation part 1069.4566736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0993
0.4151 0.4151 0.3390 0.3390 0.2120 0.2120 0.2306 0.1954 0.1868 0.1868
0.1488 0.1488 0.0989 0.0989 0.0765 0.0765 0.0897 0.0897 0.0624 0.0624
0.0648 0.0648 0.0632 0.0586 0.0500 0.0500 0.0328 0.0328 0.0366 0.0366
0.0347 0.0251 0.0251 0.0255 0.0176 0.0176 0.0142 0.0142 0.0050 0.0050
0.0024 0.0008 0.0043 0.0032
free energy = -0.941572029736E+06 energy without entropy= -0.941571961513E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 96) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.2115716E+07 (-0.1053253E+05)
number of electron 1689.6575506 magnetization
augmentation part 940.4573333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0981
0.3618 0.3618 0.2712 0.2712 0.2114 0.2114 0.2179 0.1612 0.1612 0.1345
0.1345 0.1271 0.1271 0.0915 0.0915 0.0592 0.0592 0.0724 0.0724 0.0616
0.0616 0.0474 0.0474 0.0710 0.0710 0.0238 0.0238 0.0509 0.0509 0.0134
0.0134 0.0013 0.0029 0.0178 0.0178 0.0350 0.0350 0.0261 0.0261 0.0252
free energy = -0.305728844894E+07 energy without entropy= -0.305728845691E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 97) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) : 0.1437462E+07 (-0.1676351E+06)
number of electron 1605.6726770 magnetization
augmentation part 886.0341219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1014
0.3712 0.3712 0.2856 0.2856 0.2124 0.2124 0.2236 0.1723 0.1600 0.1600
0.1334 0.1334 0.1310 0.1310 0.0917 0.0917 0.0588 0.0588 0.0718 0.0718
0.0611 0.0611 0.0238 0.0238 0.0467 0.0467 0.0752 0.0712 0.0134 0.0134
0.0510 0.0510 0.0010 0.0030 0.0179 0.0179 0.0372 0.0372 0.0253 0.0253
0.0248
free energy = -0.161982654799E+07 energy without entropy= -0.161982656765E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 98) ---------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) :-0.5122124E+09 (-0.3576823E+07)
number of electron 1393.9314051 magnetization
augmentation part 710.7944926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1051
0.3833 0.3833 0.3009 0.3009 0.2077 0.2077 0.2277 0.1796 0.1796 0.1729
0.1729 0.1330 0.1330 0.1294 0.1294 0.0901 0.0901 0.0585 0.0585 0.0799
0.0714 0.0714 0.0616 0.0616 0.0478 0.0478 0.0699 0.0236 0.0236 0.0516
0.0516 0.0132 0.0132 0.0006 0.0031 0.0179 0.0179 0.0362 0.0362 0.0264
0.0264 0.0230
free energy = -0.513832227877E+09 energy without entropy= -0.513832227884E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 99) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.5912267E+09 (-0.7166230E+07)
number of electron 1436.9898631 magnetization
augmentation part 844.1349464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1019
0.3826 0.3826 0.3009 0.3009 0.2226 0.2037 0.2037 0.1809 0.1809 0.1579
0.1579 0.1428 0.1428 0.1243 0.1243 0.0922 0.0922 0.0562 0.0562 0.0787
0.0715 0.0715 0.0702 0.0484 0.0484 0.0601 0.0601 0.0269 0.0518 0.0518
0.0102 0.0119 0.0119 0.0044 0.0044 0.0030 0.0186 0.0186 0.0385 0.0293
0.0293 0.0282 0.0282
free energy = -0.110505890955E+10 energy without entropy= -0.110505890955E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 100) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) :-0.2298138E+10 (-0.4290568E+09)
number of electron 1284.3498808 magnetization
augmentation part 748.0598765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1004
0.3823 0.3823 0.3006 0.3006 0.2053 0.2053 0.2147 0.1818 0.1818 0.1616
0.1616 0.1339 0.1339 0.1309 0.1309 0.0860 0.0860 0.0599 0.0599 0.0777
0.0705 0.0705 0.0698 0.0486 0.0486 0.0572 0.0572 0.0268 0.0516 0.0516
0.0387 0.0387 0.0402 0.0136 0.0136 0.0106 0.0106 0.0289 0.0289 0.0000
0.0031 0.0172 0.0172 0.0265
free energy = -0.340319704226E+10 energy without entropy= -0.340319704224E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 101) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.1909668E+10 (-0.7378582E+09)
number of electron 1444.9217337 magnetization
augmentation part 879.2920292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1035
0.3514 0.3514 0.2888 0.2888 0.2006 0.2006 0.2058 0.1911 0.1911 0.1421
0.1421 0.1457 0.1457 0.0975 0.0975 0.0869 0.0869 0.0932 0.0932 0.0650
0.0650 0.0607 0.0607 0.0559 0.0559 0.0570 0.0570 0.0251 0.0251 0.0420
0.0093 0.0145 0.0145 0.0299 0.0299 0.0315 0.0220 0.0045 0.0045 0.0088
free energy = -0.149352913482E+10 energy without entropy= -0.149352913481E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 102) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) :-0.3630922E+10 (-0.7485317E+09)
number of electron 1298.4519370 magnetization
augmentation part 801.4846793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1064
0.3454 0.3454 0.2579 0.2579 0.2015 0.2015 0.2266 0.2266 0.2107 0.2107
0.1496 0.1496 0.1379 0.1379 0.0879 0.0879 0.0999 0.0999 0.0969 0.0969
0.0630 0.0630 0.0522 0.0522 0.0584 0.0584 0.0274 0.0274 0.0573 0.0573
0.0093 0.0144 0.0144 0.0420 0.0340 0.0340 0.0044 0.0044 0.0089 0.0220
0.0300
free energy = -0.512445066064E+10 energy without entropy= -0.512445066062E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 103) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.3777199E+10 (-0.5318906E+09)
number of electron 1454.2008260 magnetization
augmentation part 902.1077646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1133
0.4250 0.3469 0.3469 0.2819 0.2819 0.2005 0.2005 0.2241 0.2241 0.2035
0.1421 0.1421 0.1443 0.1443 0.1534 0.0894 0.0894 0.0967 0.0967 0.0962
0.0962 0.0615 0.0615 0.0580 0.0580 0.0558 0.0558 0.0560 0.0560 0.0248
0.0248 0.0415 0.0341 0.0341 0.0150 0.0150 0.0089 0.0302 0.0220 0.0045
0.0045 0.0088
free energy = -0.134725143256E+10 energy without entropy= -0.134725143254E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 104) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.2010382E+10 (-0.1873302E+10)
number of electron 1463.0445698 magnetization
augmentation part 943.1091990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1138
0.3452 0.3452 0.3798 0.2843 0.2843 0.1994 0.1994 0.2330 0.2330 0.2097
0.1581 0.1581 0.1437 0.1437 0.1083 0.1083 0.1423 0.1423 0.0686 0.0686
0.0624 0.0624 0.0907 0.0907 0.0783 0.0783 0.0630 0.0630 0.0294 0.0294
0.0390 0.0390 0.0390 0.0390 0.0370 0.0131 0.0131 0.0071 0.0266 0.0201
0.0046 0.0046 0.0087
free energy = -0.335763369470E+10 energy without entropy= -0.335763369470E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 105) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.9135886E+10 (-0.1160129E+11)
number of electron 1440.0411829 magnetization
augmentation part 947.3984605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.3466 0.3466 0.3567 0.3001 0.3001 0.2458 0.2458 0.1997 0.1997 0.2103
0.1783 0.1783 0.1216 0.1216 0.1226 0.1226 0.1276 0.1276 0.0752 0.0752
0.0614 0.0614 0.1014 0.0359 0.0359 0.0772 0.0772 0.0724 0.0724 0.0667
0.0667 0.0384 0.0384 0.0431 0.0406 0.0406 0.0084 0.0136 0.0136 0.0045
0.0045 0.0089 0.0207 0.0232
free energy = -0.124935196840E+11 energy without entropy= -0.124935196840E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 106) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) :-0.1982570E+11 (-0.3953433E+10)
number of electron 1401.0337343 magnetization
augmentation part 912.9250578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1221
0.3443 0.3443 0.3576 0.2999 0.2999 0.2508 0.2508 0.2103 0.1810 0.1810
0.1607 0.1607 0.1508 0.1508 0.0990 0.0990 0.0928 0.0928 0.0584 0.0877
0.0877 0.0989 0.0496 0.0496 0.0209 0.0749 0.0749 0.0087 0.0494 0.0494
0.0604 0.0604 0.0821 0.0690 0.0552 0.0069 0.0242 0.0242 0.0274 0.0371
free energy = -0.323192160265E+11 energy without entropy= -0.323192160264E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 107) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.2480077E+11 (-0.9695574E+06)
number of electron 1159.2860223 magnetization
augmentation part 712.9447370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1216
0.3937 0.3398 0.3398 0.2874 0.2874 0.2469 0.2469 0.2102 0.1837 0.1837
0.1519 0.1519 0.1276 0.1276 0.1460 0.1460 0.0842 0.0842 0.0960 0.0960
0.0984 0.0984 0.0694 0.0694 0.0528 0.0528 0.0340 0.0340 0.0739 0.0739
0.0119 0.0773 0.0541 0.0541 0.0069 0.0236 0.0236 0.0276 0.0349 0.0349
0.0500
free energy = -0.751844639070E+10 energy without entropy= -0.751844639069E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 108) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.3907657E+10 (-0.1018062E+09)
number of electron 1462.2129893 magnetization
augmentation part 836.7321717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1208
0.3999 0.3400 0.3400 0.2668 0.2668 0.2511 0.2511 0.1885 0.1885 0.2089
0.1575 0.1575 0.1203 0.1203 0.1556 0.1556 0.1166 0.1166 0.0757 0.0757
0.0981 0.0981 0.0724 0.0724 0.0565 0.0565 0.0334 0.0334 0.0747 0.0747
0.0119 0.0748 0.0530 0.0530 0.0069 0.0262 0.0262 0.0578 0.0340 0.0340
0.0282 0.0454
free energy = -0.361078972098E+10 energy without entropy= -0.361078972100E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 109) ---------------------------------------
eigenvalue-minimisations : 7496
total energy-change (2. order) : 0.3603944E+10 (-0.3222088E+07)
number of electron 1510.7280308 magnetization
augmentation part 639.3186270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.3405 0.3405 0.2972 0.2448 0.2448 0.2049 0.2049 0.2444 0.2444 0.1340
0.1340 0.1517 0.1517 0.2019 0.2019 0.2141 0.1156 0.1156 0.0782 0.0782
0.0757 0.0757 0.0560 0.0560 0.0315 0.0315 0.1076 0.1076 0.0111 0.0756
0.0756 0.0864 0.0070 0.0524 0.0524 0.0311 0.0311 0.0280 0.0280 0.0623
0.0623 0.0306 0.0456
free energy = -0.684532218194E+07 energy without entropy= -0.684532215942E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 110) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.1579499E+09 (-0.7981697E+04)
number of electron 1417.4452306 magnetization
augmentation part 545.8799132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
0.3421 0.3421 0.3704 0.2692 0.2692 0.2490 0.2490 0.2156 0.2156 0.2134
0.1955 0.1955 0.1407 0.1407 0.1598 0.1598 0.1165 0.1165 0.1141 0.1141
0.1185 0.0777 0.0777 0.0748 0.0748 0.0562 0.0562 0.0318 0.0318 0.0963
0.0763 0.0763 0.0109 0.0738 0.0516 0.0516 0.0070 0.0266 0.0266 0.0344
0.0344 0.0285 0.0431 0.0559
free energy = -0.164795173649E+09 energy without entropy= -0.164795173641E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 111) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.1646161E+09 (-0.2615512E+05)
number of electron 1722.9432969 magnetization
augmentation part 859.1943131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1296
0.3738 0.3337 0.3337 0.2619 0.2619 0.2443 0.2443 0.2186 0.1924 0.1924
0.1861 0.1861 0.1302 0.1302 0.1376 0.1376 0.1168 0.1168 0.1195 0.1195
0.0715 0.0715 0.0887 0.0887 0.0320 0.0320 0.0520 0.0520 0.0136 0.0955
0.0647 0.0647 0.0692 0.0692 0.0308 0.0308 0.0421 0.0421 0.0753 0.0578
free energy = -0.179109996141E+06 energy without entropy= -0.179109961462E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 112) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.7294389E+06 (-0.8008527E+05)
number of electron 1372.6061429 magnetization
augmentation part 440.9261940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1379
0.4637 0.3355 0.3355 0.2729 0.2729 0.2046 0.2046 0.2490 0.2490 0.2036
0.2036 0.2290 0.2290 0.1304 0.1304 0.1447 0.1447 0.1308 0.1308 0.1144
0.1144 0.0729 0.0729 0.0336 0.0336 0.0506 0.0506 0.0144 0.0887 0.0887
0.1075 0.0645 0.0645 0.0710 0.0710 0.0308 0.0308 0.0716 0.0423 0.0423
0.0578
free energy = -0.908548857988E+06 energy without entropy= -0.908548900246E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 113) ---------------------------------------
eigenvalue-minimisations : 8776
total energy-change (2. order) : 0.1377145E+06 (-0.6629319E+06)
number of electron 1906.3543916 magnetization
augmentation part 1173.8585642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1371
0.4116 0.3446 0.3446 0.2776 0.2776 0.2563 0.2563 0.2638 0.1973 0.1973
0.2059 0.2059 0.2254 0.1307 0.1307 0.1430 0.1430 0.1516 0.0727 0.0727
0.1057 0.1057 0.1180 0.1180 0.0350 0.0350 0.0145 0.0495 0.0495 0.0904
0.0904 0.1121 0.0631 0.0631 0.0668 0.0668 0.0724 0.0326 0.0326 0.0355
0.0355 0.0561
free energy = -0.770834339874E+06 energy without entropy= -0.770834332995E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 114) ---------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.1178445E+08 (-0.5620809E+04)
number of electron 1611.4927562 magnetization
augmentation part 777.6845379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1387
0.4264 0.3451 0.3451 0.2971 0.2971 0.2542 0.2542 0.2132 0.2132 0.1984
0.1984 0.2271 0.2271 0.1299 0.1299 0.1380 0.1380 0.1627 0.1627 0.1162
0.1162 0.1266 0.1266 0.0722 0.0722 0.1118 0.0363 0.0363 0.0489 0.0489
0.0146 0.0784 0.0784 0.0624 0.0624 0.0645 0.0645 0.0715 0.0287 0.0287
0.0434 0.0434 0.0552
free energy = -0.125552825944E+08 energy without entropy= -0.125552826113E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 115) ---------------------------------------
eigenvalue-minimisations : 8560
total energy-change (2. order) :-0.4119922E+09 (-0.8075811E+06)
number of electron 1769.3950271 magnetization
augmentation part 945.4195899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1389
0.3472 0.3472 0.3369 0.3369 0.2914 0.2914 0.2527 0.2527 0.2130 0.2130
0.1896 0.1896 0.2195 0.1293 0.1293 0.1531 0.1531 0.1612 0.1612 0.1595
0.1163 0.1163 0.1245 0.1245 0.0714 0.0714 0.0356 0.0356 0.0539 0.0539
0.0141 0.0715 0.0715 0.0801 0.0801 0.0642 0.0642 0.0679 0.0679 0.0299
0.0299 0.0417 0.0417 0.0552
free energy = -0.424547462220E+09 energy without entropy= -0.424547462217E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 116) ---------------------------------------
eigenvalue-minimisations : 5672
total energy-change (2. order) : 0.4235783E+09 (-0.1649594E+06)
number of electron 1467.8158162 magnetization
augmentation part 612.9609973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
0.3752 0.3752 0.3300 0.3300 0.2712 0.2712 0.2242 0.2242 0.1937 0.1937
0.2011 0.2011 0.2358 0.1194 0.1194 0.2031 0.2031 0.1641 0.0999 0.0999
0.1454 0.0458 0.0458 0.0249 0.0249 0.0605 0.0605 0.0844 0.0844 0.0929
0.0929 0.0984 0.0001 0.0103 0.0549 0.0549 0.0456 0.0601 0.0601 0.0648
free energy = -0.969166617414E+06 energy without entropy= -0.969166597770E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 117) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) :-0.4403867E+06 (-0.6396060E+04)
number of electron 1826.4866494 magnetization
augmentation part 1029.0053492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1416
0.3833 0.3833 0.3615 0.2746 0.2746 0.2797 0.2797 0.2150 0.2150 0.2017
0.2017 0.2036 0.2036 0.1186 0.1186 0.2011 0.2011 0.1634 0.1443 0.1443
0.0895 0.0895 0.0473 0.0473 0.1037 0.0943 0.0943 0.0248 0.0248 0.0662
0.0662 0.0795 0.0795 0.0003 0.0067 0.0457 0.0457 0.0678 0.0586 0.0586
0.0451
free energy = -0.140955331820E+07 energy without entropy= -0.140955333368E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 118) ---------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.2546375E+07 (-0.4533133E+04)
number of electron 1443.8036755 magnetization
augmentation part 603.2618669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1446
0.3809 0.3809 0.3591 0.3220 0.2787 0.2787 0.2302 0.2302 0.2009 0.2009
0.2023 0.2023 0.2404 0.1195 0.1195 0.2007 0.2007 0.1834 0.1834 0.1599
0.1487 0.0979 0.0979 0.0475 0.0475 0.0611 0.0611 0.0245 0.0245 0.0899
0.0899 0.0993 0.0861 0.0861 0.0003 0.0081 0.0502 0.0502 0.0725 0.0552
0.0552 0.0453
free energy = -0.395592799626E+07 energy without entropy= -0.395592801654E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 119) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.1297246E+10 (-0.1210128E+09)
number of electron 1476.8409287 magnetization
augmentation part 736.6537821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1467
0.3744 0.3744 0.3994 0.2800 0.2800 0.2504 0.2504 0.2643 0.2643 0.2396
0.2396 0.1929 0.1929 0.1931 0.1931 0.1986 0.1986 0.1182 0.1182 0.1645
0.1360 0.1360 0.0955 0.0955 0.0525 0.0525 0.0925 0.0925 0.0624 0.0624
0.0235 0.0235 0.0001 0.0059 0.0983 0.0788 0.0788 0.0502 0.0502 0.0758
0.0563 0.0563 0.0464
free energy = -0.130120198506E+10 energy without entropy= -0.130120198500E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 120) ---------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.1442407E+09 (-0.4347656E+04)
number of electron 1353.9772247 magnetization
augmentation part 609.5401775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1529
0.4672 0.3923 0.3923 0.3037 0.3037 0.2488 0.2488 0.2101 0.2101 0.2554
0.2554 0.2679 0.2679 0.1966 0.1966 0.1189 0.1189 0.2128 0.2128 0.0952
0.0952 0.1617 0.1470 0.1470 0.0504 0.0504 0.1152 0.1152 0.1100 0.0879
0.0879 0.0603 0.0603 0.0235 0.0235 0.0005 0.0088 0.0742 0.0742 0.0486
0.0486 0.0581 0.0581 0.0464
free energy = -0.144544273467E+10 energy without entropy= -0.144544273467E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 121) ---------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.8558526E+09 (-0.7456987E+04)
number of electron 1598.3505893 magnetization
augmentation part 874.7743296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1608
0.5070 0.3938 0.3938 0.2697 0.2697 0.2840 0.2840 0.2556 0.2556 0.1945
0.1945 0.2627 0.2627 0.1957 0.1957 0.2169 0.2169 0.0970 0.0970 0.0682
0.0682 0.1398 0.1331 0.1331 0.0782 0.0782 0.1142 0.1142 0.0235 0.0235
0.0023 0.0655 0.0655 0.1009 0.1009 0.0744 0.0744 0.0227 0.0513 0.0513
free energy = -0.230129531710E+10 energy without entropy= -0.230129531707E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 122) ---------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) : 0.2297555E+10 (-0.2557221E+07)
number of electron 1663.3067052 magnetization
augmentation part 794.2898139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1590
0.4992 0.3941 0.3941 0.2686 0.2686 0.2840 0.2840 0.2556 0.2556 0.1938
0.1938 0.2629 0.2629 0.2012 0.2012 0.2192 0.2192 0.0971 0.0971 0.0683
0.0683 0.1382 0.1302 0.1302 0.1135 0.1135 0.0765 0.0765 0.0230 0.0230
0.0690 0.0690 0.0023 0.1044 0.1044 0.0887 0.0714 0.0714 0.0230 0.0515
0.0515
free energy = -0.374048430978E+07 energy without entropy= -0.374048431651E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 123) ---------------------------------------
eigenvalue-minimisations : 5464
total energy-change (2. order) : 0.3148650E+07 (-0.6735507E+04)
number of electron 1554.9839585 magnetization
augmentation part 664.6666895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
0.5045 0.3989 0.3989 0.2694 0.2694 0.2899 0.2899 0.2599 0.2599 0.2811
0.1872 0.1872 0.2017 0.2017 0.0979 0.0979 0.2246 0.2021 0.2021 0.1856
0.1856 0.1553 0.1553 0.0695 0.0695 0.0767 0.0767 0.0231 0.0231 0.0024
0.0682 0.0682 0.1046 0.1046 0.1145 0.1010 0.1010 0.0225 0.0718 0.0718
0.0516 0.0516
free energy = -0.591834437572E+06 energy without entropy= -0.591834417135E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 124) ---------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.1723059E+05 (-0.4803295E+04)
number of electron 1677.4888977 magnetization
augmentation part 786.9474598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1618
0.4924 0.3945 0.3945 0.2677 0.2677 0.2912 0.2912 0.2964 0.2617 0.2617
0.1874 0.1874 0.2077 0.2077 0.0985 0.0985 0.2264 0.2175 0.2175 0.1765
0.1765 0.1763 0.0691 0.0691 0.0758 0.0758 0.0225 0.0225 0.0023 0.1280
0.1280 0.1325 0.1325 0.0730 0.0730 0.0233 0.0717 0.0717 0.1010 0.1010
0.0529 0.0696 0.0650
free energy = -0.609065031059E+06 energy without entropy= -0.609065025026E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 125) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.6246730E+06 (-0.9017137E+05)
number of electron 1544.8828868 magnetization
augmentation part 614.7385361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1617
0.4800 0.3804 0.3804 0.2701 0.2701 0.3002 0.3002 0.2298 0.2298 0.2959
0.2659 0.2659 0.1721 0.1721 0.2231 0.2231 0.2286 0.1941 0.1941 0.0977
0.0977 0.1751 0.0760 0.0760 0.1489 0.1489 0.0823 0.0823 0.0268 0.0268
0.1180 0.1180 0.0018 0.0825 0.0825 0.0613 0.0613 0.0145 0.1189 0.0976
0.0362 0.0511 0.0835 0.0720
free energy = -0.123373799484E+07 energy without entropy= -0.123373793030E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 126) ---------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.2916220E+06 (-0.2053230E+05)
number of electron 1627.8432702 magnetization
augmentation part 668.5178028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1646
0.4630 0.3626 0.3626 0.3296 0.3296 0.2877 0.2877 0.2968 0.2562 0.2562
0.1959 0.1959 0.1448 0.1448 0.0999 0.0999 0.1927 0.1927 0.2074 0.2074
0.1949 0.1949 0.1430 0.1430 0.0524 0.0524 0.0725 0.0725 0.1192 0.1192
0.0050 0.0050 0.0758 0.0758 0.0274 0.0274 0.0853 0.0745 0.0745 0.0553
free energy = -0.942115979366E+06 energy without entropy= -0.942115947807E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 127) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) : 0.5843730E+06 (-0.3003831E+04)
number of electron 1710.5558137 magnetization
augmentation part 801.5505225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1648
0.4642 0.3726 0.3726 0.3321 0.3321 0.2854 0.2854 0.2822 0.2564 0.2564
0.1926 0.1926 0.1451 0.1451 0.1012 0.1012 0.1926 0.1926 0.2042 0.2042
0.1921 0.1921 0.1845 0.1470 0.1470 0.0538 0.0538 0.0731 0.0731 0.0052
0.0052 0.0746 0.0746 0.1087 0.1087 0.0272 0.0272 0.0936 0.0751 0.0751
0.0552
free energy = -0.357742930583E+06 energy without entropy= -0.357742942041E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 128) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.5173131E+05 (-0.2559914E+04)
number of electron 1600.1530945 magnetization
augmentation part 669.2377229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1650
0.4779 0.3649 0.3649 0.3247 0.3247 0.2900 0.2900 0.2574 0.2574 0.0993
0.0993 0.1958 0.1958 0.1442 0.1442 0.2705 0.1933 0.1933 0.2093 0.1886
0.1886 0.1971 0.1971 0.1686 0.0533 0.0533 0.0798 0.0798 0.0052 0.0052
0.1279 0.1279 0.0844 0.0844 0.0316 0.0316 0.1060 0.1060 0.1113 0.0748
0.0748 0.0551
free energy = -0.306011616006E+06 energy without entropy= -0.306011617608E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 129) ---------------------------------------
eigenvalue-minimisations : 5536
total energy-change (2. order) : 0.1687935E+05 (-0.3322501E+04)
number of electron 1502.0829886 magnetization
augmentation part 586.3804210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1680
0.4831 0.3728 0.3728 0.3210 0.3210 0.2738 0.2738 0.2844 0.2662 0.2662
0.2628 0.2628 0.1899 0.1899 0.1474 0.1474 0.1998 0.1998 0.0948 0.0948
0.1834 0.1834 0.1820 0.1820 0.1592 0.1592 0.0545 0.0545 0.0802 0.0802
0.1352 0.1352 0.0050 0.0050 0.0798 0.0798 0.0335 0.0335 0.0863 0.0863
0.0721 0.0721 0.0551
free energy = -0.289132262828E+06 energy without entropy= -0.289132230740E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 130) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.5401491E+09 (-0.6300720E+04)
number of electron 1573.1641308 magnetization
augmentation part 704.0154368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1677
0.4988 0.3620 0.3620 0.2980 0.2980 0.3084 0.3028 0.3028 0.2785 0.2785
0.2640 0.2640 0.1895 0.1895 0.1398 0.1398 0.0905 0.0905 0.1661 0.1661
0.1835 0.1835 0.1810 0.1810 0.1647 0.1647 0.0554 0.0554 0.0899 0.0899
0.1092 0.1092 0.0051 0.0051 0.1369 0.1369 0.0901 0.0901 0.0361 0.0361
0.0824 0.0824 0.0551 0.0660
free energy = -0.540438279615E+09 energy without entropy= -0.540438279605E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 131) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) : 0.2119948E+09 (-0.2836563E+04)
number of electron 1492.4881217 magnetization
augmentation part 557.6659788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1581
0.3022 0.3022 0.3831 0.3831 0.3590 0.2969 0.2969 0.2311 0.2311 0.2394
0.2394 0.2293 0.2293 0.0687 0.0622 0.0622 0.1256 0.1256 0.1437 0.1437
0.2028 0.1726 0.1726 0.0522 0.0522 0.1532 0.1532 0.1048 0.1048 0.1357
0.1357 0.0052 0.0052 0.0236 0.0527 0.0527 0.0910 0.0910 0.0591 0.0500
free energy = -0.328443434249E+09 energy without entropy= -0.328443434236E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 132) ---------------------------------------
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.3283226E+09 (-0.9864118E+04)
number of electron 1821.1536447 magnetization
augmentation part 1077.0900981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1563
0.3806 0.3806 0.3019 0.3019 0.3631 0.2990 0.2990 0.2420 0.2420 0.2202
0.2202 0.2468 0.2468 0.1540 0.1540 0.1886 0.1746 0.1746 0.0745 0.1111
0.1111 0.0642 0.0642 0.1552 0.1552 0.0458 0.0458 0.1348 0.1348 0.0981
0.0981 0.0055 0.0055 0.1012 0.1012 0.0233 0.0549 0.0549 0.0764 0.0458
0.0576
free energy = -0.120800275580E+06 energy without entropy= -0.120800316246E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 133) ---------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.2359290E+05 (-0.7349110E+04)
number of electron 1453.9584281 magnetization
augmentation part 738.3904189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1566
0.3020 0.3020 0.3766 0.3766 0.3531 0.3026 0.3026 0.2546 0.2546 0.2354
0.2354 0.2118 0.2118 0.0930 0.1812 0.1812 0.0803 0.0803 0.1157 0.1157
0.1714 0.1714 0.1712 0.1583 0.1583 0.1020 0.1020 0.1203 0.1203 0.1368
0.1368 0.0275 0.0275 0.0054 0.0054 0.0508 0.0508 0.0854 0.0777 0.0288
0.0454 0.0563
free energy = -0.144393178763E+06 energy without entropy= -0.144393178250E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 134) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.3190860E+08 (-0.3192196E+08)
number of electron 1617.0754961 magnetization
augmentation part 886.4842871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
0.3027 0.3027 0.3765 0.3765 0.3577 0.3034 0.3034 0.2536 0.2536 0.2339
0.2339 0.2108 0.2108 0.0933 0.1847 0.1847 0.1293 0.1293 0.0814 0.0814
0.1744 0.1744 0.1640 0.1640 0.1088 0.1088 0.1501 0.1397 0.1397 0.1068
0.1068 0.0269 0.0269 0.0065 0.0065 0.0174 0.0600 0.0600 0.0868 0.0868
0.0455 0.0455 0.0612
free energy = -0.320529907709E+08 energy without entropy= -0.320529907429E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 135) ---------------------------------------
eigenvalue-minimisations : 6128
total energy-change (2. order) : 0.3174134E+08 (-0.1429338E+05)
number of electron 1436.8131963 magnetization
augmentation part 731.4565450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1563
0.3032 0.3032 0.3867 0.3867 0.3582 0.3018 0.3018 0.2474 0.2474 0.2157
0.2157 0.2726 0.1496 0.1496 0.0925 0.1801 0.1801 0.2281 0.0752 0.0752
0.1721 0.1721 0.1725 0.1725 0.1728 0.1536 0.1536 0.0932 0.0932 0.0350
0.0350 0.1014 0.1014 0.0061 0.0061 0.1200 0.0190 0.0538 0.0538 0.0846
0.0467 0.0499 0.0697 0.0689
free energy = -0.311647105867E+06 energy without entropy= -0.311647213284E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 136) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.1730901E+07 (-0.1659696E+07)
number of electron 1485.8474486 magnetization
augmentation part 771.2539922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.3471 0.3325 0.3325 0.2665 0.2665 0.2739 0.2739 0.2414 0.2414 0.1738
0.1738 0.1108 0.1998 0.1998 0.0709 0.1153 0.1153 0.1322 0.1322 0.1606
0.1455 0.1455 0.0119 0.0048 0.0048 0.1175 0.1175 0.1350 0.0821 0.0821
0.1120 0.1120 0.1064 0.0902 0.0204 0.0613 0.0613 0.0535 0.0535 0.0462
free energy = -0.204254814228E+07 energy without entropy= -0.204254958483E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 137) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.1544754E+07 (-0.4865467E+04)
number of electron 1482.0647090 magnetization
augmentation part 720.3557141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1440
0.3468 0.3310 0.3310 0.2662 0.2662 0.2754 0.2754 0.1727 0.1727 0.1108
0.2394 0.2394 0.2009 0.2009 0.0709 0.1137 0.1137 0.1366 0.1366 0.1911
0.1451 0.1451 0.0121 0.0048 0.0048 0.1164 0.1164 0.1463 0.0831 0.0831
0.0214 0.0632 0.0632 0.0537 0.0537 0.0456 0.1121 0.1121 0.0915 0.1220
0.1157
free energy = -0.497794564268E+06 energy without entropy= -0.497798428701E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 138) ---------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.7664358E+05 (-0.3844398E+04)
number of electron 1411.7916983 magnetization
augmentation part 616.0978691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
0.3356 0.3239 0.3239 0.2576 0.2576 0.2827 0.2827 0.1825 0.1825 0.2631
0.2631 0.0970 0.2113 0.2113 0.0816 0.1140 0.1140 0.1290 0.1290 0.1914
0.1434 0.1434 0.1516 0.1516 0.0132 0.0048 0.0048 0.1240 0.1240 0.0824
0.0824 0.1292 0.1208 0.1208 0.0215 0.1006 0.0928 0.0595 0.0595 0.0540
0.0540 0.0488
free energy = -0.421150984758E+06 energy without entropy= -0.421154327899E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 139) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) :-0.5332184E+06 (-0.3440541E+05)
number of electron 1353.3972513 magnetization
augmentation part 527.5983589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1448
0.3327 0.3327 0.3198 0.2823 0.2823 0.1981 0.1981 0.1043 0.2602 0.2602
0.2102 0.2102 0.2187 0.2187 0.0751 0.1091 0.1091 0.1242 0.1242 0.1676
0.1676 0.1787 0.1787 0.0066 0.0040 0.0040 0.1492 0.1492 0.0835 0.0835
0.1124 0.1124 0.1326 0.1326 0.0210 0.0599 0.0599 0.0463 0.0529 0.0529
0.0877 0.1068 0.1068
free energy = -0.954369422542E+06 energy without entropy= -0.954372681238E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 140) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.4428549E+06 (-0.3913054E+04)
number of electron 1365.4139124 magnetization
augmentation part 491.2393939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1534
0.3459 0.3459 0.3390 0.2537 0.2537 0.2892 0.2892 0.2676 0.2676 0.2439
0.2439 0.2322 0.2322 0.1719 0.1719 0.1033 0.0762 0.1217 0.1217 0.1343
0.1343 0.2025 0.1535 0.1535 0.1544 0.1544 0.0091 0.0048 0.0048 0.1187
0.1187 0.0792 0.0792 0.1289 0.1230 0.1171 0.1171 0.0907 0.0216 0.0635
0.0635 0.0528 0.0528 0.0476
free energy = -0.511514571700E+06 energy without entropy= -0.511514257585E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 141) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1128390E+06 (-0.3746355E+04)
number of electron 1366.6646107 magnetization
augmentation part 423.9998809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
0.4473 0.4069 0.2327 0.2327 0.2407 0.2407 0.2164 0.2164 0.2177 0.2177
0.1458 0.1458 0.1040 0.1040 0.2065 0.2065 0.0455 0.0455 0.1865 0.1790
0.1790 0.1448 0.1448 0.1466 0.1466 0.1123 0.1123 0.1361 0.1361 0.1282
0.0037 0.0037 0.0928 0.0928 0.0598 0.0598 0.0299 0.0446 0.0583 0.0583
free energy = -0.398675592844E+06 energy without entropy= -0.398670903662E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 142) ---------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.2562261E+06 (-0.2072700E+05)
number of electron 1298.1737377 magnetization
augmentation part 362.6199221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1477
0.4463 0.4463 0.2490 0.2490 0.2394 0.2394 0.2079 0.2079 0.2121 0.2121
0.1573 0.1573 0.1202 0.1202 0.2081 0.2081 0.1751 0.1751 0.0457 0.0457
0.1792 0.1641 0.1641 0.1673 0.0913 0.0913 0.1167 0.1167 0.0029 0.0029
0.1326 0.1243 0.0983 0.0983 0.0521 0.0521 0.0335 0.0335 0.0609 0.0609
0.0914
free energy = -0.654901688440E+06 energy without entropy= -0.654909584334E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 143) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.3148395E+10 (-0.2710733E+08)
number of electron 1184.6175221 magnetization
augmentation part 305.5310997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1492
0.4519 0.4519 0.3043 0.3043 0.2521 0.2521 0.1665 0.1665 0.1884 0.1884
0.2046 0.2046 0.1421 0.1421 0.2084 0.2084 0.1717 0.1717 0.0691 0.0691
0.0471 0.0471 0.1811 0.1721 0.1721 0.1607 0.1369 0.1369 0.0087 0.0087
0.0997 0.0997 0.1102 0.1102 0.0622 0.0622 0.0292 0.0292 0.0351 0.0871
0.0871 0.0665
free energy = -0.314905012651E+10 energy without entropy= -0.314905013273E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 144) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.1909794E+10 (-0.4987354E+04)
number of electron 1204.0392226 magnetization
augmentation part 372.0907541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1531
0.4750 0.4750 0.3320 0.3320 0.2650 0.2650 0.1053 0.1053 0.1382 0.1382
0.1466 0.1466 0.1900 0.1900 0.2094 0.2094 0.2148 0.2148 0.1757 0.1757
0.1822 0.1822 0.0375 0.0375 0.1761 0.1511 0.1346 0.1346 0.1083 0.1083
0.0046 0.0046 0.0899 0.0899 0.1111 0.1111 0.1025 0.0692 0.0692 0.0435
0.0435 0.0320 0.0559
free energy = -0.123925645662E+10 energy without entropy= -0.123925645281E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 145) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.4130118E+09 (-0.2482155E+08)
number of electron 1301.1818966 magnetization
augmentation part 357.3467590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.4892 0.4892 0.3476 0.3476 0.2198 0.2406 0.2406 0.2493 0.2493 0.1634
0.1634 0.2170 0.2170 0.1173 0.1173 0.0738 0.2119 0.2119 0.1681 0.1681
0.1910 0.1910 0.1314 0.1314 0.0379 0.0379 0.1573 0.1573 0.0047 0.0047
0.1035 0.1035 0.1247 0.1247 0.1208 0.1208 0.1111 0.0602 0.0602 0.0324
0.0474 0.0474 0.0719 0.0719
free energy = -0.826244632541E+09 energy without entropy= -0.826244631122E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 146) ---------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.8252172E+09 (-0.4372428E+04)
number of electron 1503.5579306 magnetization
augmentation part 502.8264667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1517
0.5560 0.2131 0.3341 0.3341 0.2537 0.2537 0.2469 0.2469 0.0931 0.2228
0.2228 0.1575 0.1575 0.1091 0.1091 0.2084 0.2084 0.0926 0.0926 0.1466
0.1466 0.0165 0.0165 0.1715 0.0013 0.1545 0.1385 0.1385 0.1305 0.1305
0.1324 0.1011 0.1011 0.0252 0.0831 0.0831 0.0539 0.0539 0.0530 0.0785
free energy = -0.102743235558E+07 energy without entropy= -0.102743022840E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 147) ---------------------------------------
eigenvalue-minimisations : 5688
total energy-change (2. order) :-0.6948020E+07 (-0.7330282E+07)
number of electron 1463.2447610 magnetization
augmentation part 467.0219536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1545
0.5655 0.2341 0.3355 0.3355 0.2571 0.2571 0.2467 0.2467 0.2222 0.2222
0.1603 0.1603 0.0814 0.1106 0.1106 0.2072 0.2072 0.0981 0.0981 0.1949
0.1949 0.1493 0.1493 0.0171 0.0171 0.1769 0.0012 0.1288 0.1288 0.1318
0.1250 0.1250 0.1031 0.1031 0.0248 0.0841 0.0841 0.0539 0.0539 0.0561
0.0744
free energy = -0.797545215004E+07 energy without entropy= -0.797545730888E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 148) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.6549328E+07 (-0.5328178E+04)
number of electron 1381.2740927 magnetization
augmentation part 338.7874494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1568
0.5682 0.3541 0.3541 0.1942 0.1942 0.2557 0.2557 0.2577 0.2577 0.1899
0.1899 0.2256 0.2256 0.1124 0.1124 0.2081 0.2081 0.0654 0.0654 0.1921
0.1921 0.1452 0.1452 0.0149 0.0149 0.1660 0.1660 0.1458 0.1458 0.0029
0.1087 0.1087 0.1195 0.1134 0.1134 0.0253 0.0725 0.0725 0.0426 0.0426
0.0713 0.0713
free energy = -0.142612449231E+07 energy without entropy= -0.142612859783E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 149) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) :-0.4599791E+09 (-0.6634372E+05)
number of electron 1339.5149596 magnetization
augmentation part 298.7575477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1552
0.5665 0.3532 0.3532 0.1932 0.1932 0.2544 0.2544 0.2549 0.2549 0.1904
0.1904 0.2265 0.2265 0.1224 0.1224 0.2188 0.2188 0.2054 0.2054 0.0546
0.0546 0.1787 0.1380 0.1380 0.1476 0.1476 0.0148 0.0100 0.1076 0.1076
0.1419 0.1184 0.1184 0.1277 0.0044 0.0217 0.0217 0.0493 0.0623 0.0623
0.0798 0.0798 0.0840
free energy = -0.461405188437E+09 energy without entropy= -0.461405192317E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 150) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.1765943E+10 (-0.3185472E+08)
number of electron 1166.6464933 magnetization
augmentation part 240.4436753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1560
0.5713 0.3509 0.3509 0.2005 0.2005 0.2558 0.2558 0.2323 0.2323 0.1468
0.1468 0.2349 0.2349 0.1562 0.1562 0.2261 0.2261 0.0582 0.0582 0.1221
0.1221 0.2023 0.2023 0.0212 0.1539 0.1539 0.0075 0.0028 0.1593 0.1593
0.1435 0.1435 0.0246 0.1201 0.1201 0.0977 0.0977 0.1168 0.0534 0.0534
0.0519 0.0783 0.0783 0.0852
free energy = -0.222734828472E+10 energy without entropy= -0.222734828846E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 151) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) : 0.5095342E+09 (-0.1801583E+05)
number of electron 1328.6099415 magnetization
augmentation part 248.9055241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1601
0.6197 0.2491 0.1842 0.3157 0.3157 0.2012 0.2012 0.2525 0.2525 0.2339
0.2339 0.1281 0.1281 0.2255 0.2255 0.1944 0.1944 0.1206 0.1206 0.2031
0.2031 0.0055 0.1218 0.1218 0.0064 0.0161 0.0161 0.1493 0.1346 0.1346
0.1100 0.1100 0.0481 0.0671 0.0671 0.1103 0.1103 0.0714 0.1006 0.1006
free energy = -0.171781406662E+10 energy without entropy= -0.171781406909E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 152) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) : 0.1141659E+10 (-0.6981742E+04)
number of electron 1277.8011844 magnetization
augmentation part 194.0948148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1654
0.6794 0.2496 0.2070 0.3032 0.3032 0.2014 0.2014 0.2800 0.2800 0.2530
0.2530 0.2386 0.2386 0.1193 0.1193 0.1205 0.1205 0.1945 0.1945 0.2015
0.2015 0.1852 0.1852 0.0053 0.0115 0.0227 0.0227 0.1238 0.1238 0.1061
0.1061 0.1249 0.1249 0.1151 0.1151 0.0420 0.0676 0.0676 0.0728 0.1003
0.1003
free energy = -0.576155506504E+09 energy without entropy= -0.576155511030E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 153) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.3687095E+09 (-0.8869586E+06)
number of electron 1225.1810550 magnetization
augmentation part 139.9549397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1710
0.7345 0.3743 0.3743 0.2305 0.2108 0.2934 0.2934 0.2619 0.2619 0.2065
0.2065 0.2311 0.2311 0.1317 0.1317 0.1203 0.1203 0.2073 0.2073 0.2119
0.2119 0.0057 0.1833 0.0119 0.0284 0.0284 0.1436 0.1436 0.1591 0.1153
0.1153 0.0495 0.0495 0.1155 0.1155 0.0750 0.0750 0.1072 0.1072 0.1011
0.0994 0.0994
free energy = -0.944864966164E+09 energy without entropy= -0.944864974428E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 154) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) :-0.1083978E+09 (-0.1727945E+07)
number of electron 1224.9920687 magnetization
augmentation part 79.1075121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1715
0.7315 0.2334 0.2334 0.3740 0.3740 0.3060 0.3060 0.2137 0.2137 0.2595
0.2595 0.2313 0.2313 0.1176 0.1176 0.2095 0.2095 0.1194 0.1194 0.1756
0.1756 0.2006 0.2006 0.1634 0.1634 0.1451 0.1451 0.0055 0.0356 0.0356
0.0140 0.0638 0.0638 0.0492 0.0492 0.1023 0.1023 0.1194 0.1194 0.1048
0.1048 0.0865 0.0865
free energy = -0.105326275321E+10 energy without entropy= -0.105326275991E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 155) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.5235725E+09 (-0.9627558E+08)
number of electron 1220.4600089 magnetization
augmentation part 57.0560058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1723
0.7327 0.2429 0.2429 0.3720 0.3720 0.3057 0.3057 0.2297 0.2297 0.2615
0.2615 0.1373 0.1373 0.2333 0.2333 0.2081 0.2081 0.1173 0.1173 0.1349
0.1349 0.1974 0.1974 0.1770 0.1770 0.1249 0.1249 0.0039 0.0022 0.1563
0.1563 0.0224 0.0224 0.0488 0.0598 0.0598 0.1249 0.1249 0.1020 0.1020
0.1042 0.1042 0.0855 0.0855
free energy = -0.529690264831E+09 energy without entropy= -0.529690270118E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 156) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) : 0.1701704E+09 (-0.1103435E+06)
number of electron 1240.5445357 magnetization
augmentation part 1.0411933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1610
0.3794 0.3794 0.2277 0.2277 0.3127 0.3127 0.3037 0.1391 0.1391 0.2354
0.2354 0.2163 0.2163 0.1206 0.1206 0.2006 0.2006 0.1806 0.1806 0.1685
0.1685 0.0344 0.1830 0.1830 0.1762 0.1762 0.0868 0.0868 0.0012 0.0215
0.0397 0.0397 0.1222 0.1222 0.1081 0.1081 0.0532 0.0783 0.0769 0.0769
free energy = -0.359519825021E+09 energy without entropy= -0.359519826849E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 157) ---------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) : 0.3425352E+09 (-0.1334968E+08)
number of electron 1248.3629295 magnetization
augmentation part -15.8356021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1626
0.3891 0.3891 0.2263 0.2263 0.3005 0.3005 0.2387 0.2387 0.2201 0.2201
0.2677 0.2677 0.1326 0.1326 0.2045 0.2045 0.1219 0.1219 0.1587 0.1587
0.1819 0.1819 0.0378 0.1817 0.1817 0.1766 0.1766 0.0887 0.0887 0.0017
0.0226 0.0415 0.0415 0.1236 0.1236 0.1086 0.1086 0.0519 0.0750 0.0758
0.0758
free energy = -0.169845959469E+08 energy without entropy= -0.169845972761E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 158) ---------------------------------------
eigenvalue-minimisations : 5432
total energy-change (2. order) : 0.3531360E+07 (-0.9635035E+07)
number of electron 1231.2820122 magnetization
augmentation part -39.2588813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1614
0.3942 0.3942 0.2276 0.2276 0.3015 0.3015 0.2324 0.2324 0.2456 0.2456
0.1292 0.1292 0.2459 0.2290 0.2290 0.1990 0.1990 0.1599 0.1599 0.1221
0.1221 0.1922 0.1922 0.0366 0.1579 0.1579 0.0810 0.0810 0.0020 0.1366
0.1366 0.1208 0.1208 0.1196 0.1069 0.1069 0.0237 0.0409 0.0409 0.0728
0.0728 0.0518
free energy = -0.134532362483E+08 energy without entropy= -0.134532371694E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 159) ---------------------------------------
eigenvalue-minimisations : 5688
total energy-change (2. order) : 0.1206832E+08 (-0.1553813E+05)
number of electron 1219.1310012 magnetization
augmentation part -85.0097440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1610
0.3927 0.3927 0.2443 0.2443 0.3023 0.3023 0.2349 0.2349 0.2458 0.2458
0.1452 0.1452 0.2743 0.2335 0.2335 0.1993 0.1993 0.1253 0.1253 0.1562
0.1562 0.1946 0.1946 0.1625 0.1625 0.0857 0.0857 0.0128 0.0031 0.1353
0.1217 0.1217 0.1139 0.1139 0.0900 0.0900 0.0381 0.0381 0.0594 0.0594
0.0519 0.0775 0.0775
free energy = -0.138491674563E+07 energy without entropy= -0.138492089668E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 160) ---------------------------------------
eigenvalue-minimisations : 5832
total energy-change (2. order) :-0.1632836E+08 (-0.1492900E+08)
number of electron 1230.1220311 magnetization
augmentation part -105.6329726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1619
0.4078 0.4078 0.2430 0.2430 0.3080 0.3080 0.2313 0.2313 0.2426 0.2426
0.2835 0.2835 0.1443 0.1443 0.1579 0.1579 0.2014 0.2014 0.1197 0.1197
0.0923 0.0923 0.1913 0.1913 0.1666 0.1666 0.1914 0.1234 0.1234 0.0579
0.0579 0.0025 0.1186 0.1186 0.1358 0.0348 0.0348 0.0289 0.1051 0.1051
0.1076 0.0517 0.0724 0.0724
free energy = -0.177132808861E+08 energy without entropy= -0.177132885874E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 161) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.1772503E+10 (-0.1700186E+05)
number of electron 1172.2728109 magnetization
augmentation part -126.2383811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1565
0.3462 0.3462 0.3240 0.2929 0.2929 0.2568 0.2568 0.1665 0.1665 0.2208
0.2208 0.1525 0.1525 0.2249 0.2249 0.1087 0.1087 0.1719 0.1719 0.1418
0.1418 0.1182 0.1182 0.0511 0.0511 0.1768 0.1768 0.1597 0.1597 0.1043
0.1043 0.1107 0.1107 0.1006 0.0085 0.0238 0.0306 0.0465 0.0590 0.0590
free energy = -0.179021608423E+10 energy without entropy= -0.179021609192E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 162) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) : 0.1077724E+10 (-0.3003965E+07)
number of electron 1219.5784509 magnetization
augmentation part -115.4434221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1579
0.4044 0.4044 0.1659 0.1659 0.2878 0.2878 0.2599 0.2599 0.2648 0.2648
0.2214 0.2214 0.1267 0.1267 0.1485 0.1485 0.1222 0.1222 0.1445 0.1445
0.1799 0.1799 0.1739 0.1739 0.1785 0.1738 0.1738 0.0781 0.0781 0.0087
0.0277 0.0277 0.1101 0.1101 0.0805 0.0805 0.0871 0.0518 0.0546 0.0757
0.0757
free energy = -0.712491738608E+09 energy without entropy= -0.712491746400E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 163) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.4396085E+09 (-0.1461943E+07)
number of electron 1189.0306914 magnetization
augmentation part -131.8279062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1684
0.5184 0.5184 0.1655 0.1655 0.2579 0.2579 0.2932 0.2932 0.2736 0.2736
0.1532 0.1532 0.2105 0.2105 0.1343 0.1343 0.2245 0.2245 0.2218 0.1344
0.1344 0.1786 0.1786 0.1596 0.1596 0.1390 0.1390 0.1561 0.1561 0.1120
0.1120 0.1170 0.1170 0.0274 0.0274 0.0046 0.0151 0.0952 0.0509 0.0509
0.0624 0.0624
free energy = -0.115210026614E+10 energy without entropy= -0.115210027496E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 164) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.1765802E+09 (-0.2557387E+07)
number of electron 1232.0444401 magnetization
augmentation part -133.7150111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1675
0.5101 0.5101 0.1666 0.1666 0.2583 0.2583 0.2960 0.2960 0.2807 0.2807
0.1501 0.1501 0.2019 0.2019 0.2504 0.2504 0.1334 0.1334 0.1205 0.1205
0.2139 0.1473 0.1473 0.1702 0.1702 0.1700 0.1700 0.1211 0.1211 0.0938
0.0938 0.1410 0.1410 0.1159 0.1159 0.0955 0.0047 0.0112 0.0299 0.0299
0.0433 0.0603 0.0603
free energy = -0.975520024566E+09 energy without entropy= -0.975520030373E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 165) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.1340517E+09 (-0.1497449E+06)
number of electron 1207.0992080 magnetization
augmentation part -134.5745885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1687
0.5216 0.5216 0.2829 0.2829 0.2847 0.2847 0.1613 0.1613 0.2559 0.2559
0.2354 0.2354 0.1564 0.1564 0.2455 0.2455 0.1387 0.1387 0.1308 0.1308
0.2148 0.1837 0.1837 0.1457 0.1457 0.1771 0.1771 0.1643 0.1643 0.0968
0.0968 0.0325 0.0325 0.0001 0.0129 0.1052 0.1052 0.0571 0.0571 0.1081
0.1081 0.0981 0.0573 0.0704
free energy = -0.841468308397E+09 energy without entropy= -0.841468316636E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 166) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) :-0.2737316E+08 (-0.2148094E+07)
number of electron 1220.3388399 magnetization
augmentation part -129.7254081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1692
0.5080 0.5080 0.2618 0.2618 0.2960 0.2960 0.1651 0.1651 0.2146 0.2146
0.1369 0.1369 0.2670 0.2248 0.2248 0.2307 0.2307 0.1350 0.1350 0.1120
0.1120 0.1937 0.1937 0.1957 0.1596 0.1596 0.1659 0.1475 0.0448 0.0448
0.0092 0.1097 0.1097 0.0149 0.0149 0.0888 0.0888 0.0582 0.0582 0.0713
free energy = -0.868841468719E+09 energy without entropy= -0.868841476136E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 167) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.6301259E+09 (-0.1106361E+07)
number of electron 1260.4117560 magnetization
augmentation part -49.8904174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1685
0.4986 0.4986 0.2990 0.2990 0.2605 0.2605 0.1679 0.1679 0.1375 0.1375
0.2721 0.2090 0.2090 0.2367 0.2367 0.1452 0.1452 0.2171 0.2171 0.1232
0.1232 0.2004 0.2004 0.1702 0.1702 0.1688 0.1688 0.0216 0.0446 0.0446
0.1255 0.1109 0.1109 0.1151 0.1151 0.0154 0.0154 0.0551 0.0551 0.0702
0.0702
free energy = -0.238715554024E+09 energy without entropy= -0.238715561705E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 168) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) :-0.1673474E+09 (-0.1178587E+05)
number of electron 1226.9370472 magnetization
augmentation part -138.4698934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1735
0.5078 0.5078 0.2985 0.2985 0.3034 0.3034 0.2561 0.2561 0.1641 0.1641
0.1411 0.1411 0.2168 0.2168 0.2637 0.1366 0.1366 0.2085 0.2085 0.2271
0.2271 0.1157 0.1157 0.1978 0.1978 0.0511 0.0511 0.1710 0.1710 0.1435
0.1435 0.0080 0.0141 0.0141 0.1166 0.1166 0.1307 0.0613 0.0613 0.0781
0.0781 0.0675
free energy = -0.406062978498E+09 energy without entropy= -0.406062988274E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 169) ---------------------------------------