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 16:23:01
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 = -2270.02210573 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 = 158489.42039895 -163936.78941752
entropy T*S EENTRO = -0.08468146
eigenvalues EBANDS = 6504.09740188
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 -167507.45071671
entropy T*S EENTRO = 0.10491650
eigenvalues EBANDS = 8868.72578649
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2800.50814092 eV
energy without entropy = -2800.61305742 energy(sigma->0) = -2800.54311309
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 8516.02934765
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3210.14063700 eV
energy without entropy = -3210.14228855 energy(sigma->0) = -3210.14118751
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = -122306.84401256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3003.06325629
PAW double counting = 170939.88215231 -176981.36144961
entropy T*S EENTRO = -0.02547316
eigenvalues EBANDS = 8670.78909107
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3066.53023801 eV
energy without entropy = -3066.50476485 energy(sigma->0) = -3066.52174695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 7264
total energy-change (2. order) : 0.8417606E+03 (-0.6258884E+02)
number of electron 1997.9999559 magnetization
augmentation part 846.7549787 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 = -122501.02536419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3007.16382301
PAW double counting = 172902.66370740 -179018.48291260
entropy T*S EENTRO = -0.05921122
eigenvalues EBANDS = 9777.00413981
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2224.76962015 eV
energy without entropy = -2224.71040893 energy(sigma->0) = -2224.74988308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.2317787E+03 (-0.7444896E+02)
number of electron 1997.9999880 magnetization
augmentation part 833.9575362 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 = -122556.81528192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3009.74072786
PAW double counting = 174248.70345509 -180403.35317767
entropy T*S EENTRO = -0.01320437
eigenvalues EBANDS = 9637.22297407
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2456.54830929 eV
energy without entropy = -2456.53510492 energy(sigma->0) = -2456.54390783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 7992
total energy-change (2. order) : 0.1004815E+03 (-0.7978005E+02)
number of electron 1997.9999433 magnetization
augmentation part 828.7134183 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 0.1899 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 = -122627.03990046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3012.49921617
PAW double counting = 176078.30369422 -182276.39896649
entropy T*S EENTRO = -0.02661163
eigenvalues EBANDS = 9848.62954758
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2356.06682295 eV
energy without entropy = -2356.04021131 energy(sigma->0) = -2356.05795240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 7816
total energy-change (2. order) :-0.4070992E+02 (-0.6985301E+02)
number of electron 1997.9999440 magnetization
augmentation part 837.3225171 magnetization
Broyden mixing:
rms(total) = 0.23331E+02 rms(broyden)= 0.23330E+02
rms(prec ) = 0.29919E+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 = -122617.18746571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.18122623
PAW double counting = 180098.66285702 -186379.16463980
entropy T*S EENTRO = -0.04937703
eigenvalues EBANDS = 9875.81445810
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2396.77674353 eV
energy without entropy = -2396.72736650 energy(sigma->0) = -2396.76028452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) : 0.1440979E+03 (-0.4038998E+02)
number of electron 1998.0001125 magnetization
augmentation part 838.4932279 magnetization
Broyden mixing:
rms(total) = 0.20499E+02 rms(broyden)= 0.20498E+02
rms(prec ) = 0.31298E+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 = -122587.19929637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.92643151
PAW double counting = 183447.81871797 -189791.94132479
entropy T*S EENTRO = 0.06616667
eigenvalues EBANDS = 10049.68422409
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2252.67888327 eV
energy without entropy = -2252.74504994 energy(sigma->0) = -2252.70093883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 7560
total energy-change (2. order) : 0.8244803E+02 (-0.2219852E+02)
number of electron 1997.9997561 magnetization
augmentation part 834.2528953 magnetization
Broyden mixing:
rms(total) = 0.17435E+02 rms(broyden)= 0.17434E+02
rms(prec ) = 0.27325E+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 = -122550.72107201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3022.11280281
PAW double counting = 184430.48772758 -190791.30991532
entropy T*S EENTRO = 0.02048703
eigenvalues EBANDS = 10111.21291796
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2170.23085431 eV
energy without entropy = -2170.25134134 energy(sigma->0) = -2170.23768332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 7576
total energy-change (2. order) : 0.5420823E+02 (-0.1743856E+02)
number of electron 1998.0009452 magnetization
augmentation part 835.0597324 magnetization
Broyden mixing:
rms(total) = 0.16081E+02 rms(broyden)= 0.16079E+02
rms(prec ) = 0.21450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
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 = -122493.39706438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3023.18504908
PAW double counting = 185514.22191545 -191888.99831826
entropy T*S EENTRO = -0.08522732
eigenvalues EBANDS = 10121.08482249
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2116.02262528 eV
energy without entropy = -2115.93739796 energy(sigma->0) = -2115.99421617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) : 0.1962385E+02 (-0.1332477E+02)
number of electron 1997.9993986 magnetization
augmentation part 834.6254622 magnetization
Broyden mixing:
rms(total) = 0.14553E+02 rms(broyden)= 0.14552E+02
rms(prec ) = 0.19196E+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 = -122459.06801438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.42709323
PAW double counting = 187223.65696547 -193614.17952061
entropy T*S EENTRO = -0.02878605
eigenvalues EBANDS = 10120.82729202
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2096.39877267 eV
energy without entropy = -2096.36998662 energy(sigma->0) = -2096.38917732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) : 0.6018969E+02 (-0.9250204E+01)
number of electron 1998.0010950 magnetization
augmentation part 832.7342321 magnetization
Broyden mixing:
rms(total) = 0.11624E+02 rms(broyden)= 0.11623E+02
rms(prec ) = 0.15213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2327
1.2428 0.4691 0.4691 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 = -122448.43877648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3025.23415753
PAW double counting = 188382.63192266 -194782.37910888
entropy T*S EENTRO = -0.08665283
eigenvalues EBANDS = 10178.86317588
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2036.20908447 eV
energy without entropy = -2036.12243164 energy(sigma->0) = -2036.18020019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7160
total energy-change (2. order) : 0.3134340E+02 (-0.4973863E+01)
number of electron 1997.9980038 magnetization
augmentation part 830.5806069 magnetization
Broyden mixing:
rms(total) = 0.91377E+01 rms(broyden)= 0.91368E+01
rms(prec ) = 0.12474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2257
1.2180 0.4986 0.4986 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 = -122480.10592490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3025.10649330
PAW double counting = 188701.39654244 -195102.18785339
entropy T*S EENTRO = -0.07359123
eigenvalues EBANDS = 10243.03244804
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.86568809 eV
energy without entropy = -2004.79209686 energy(sigma->0) = -2004.84115768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) : 0.6932697E+01 (-0.2667724E+01)
number of electron 1998.0006562 magnetization
augmentation part 829.1946401 magnetization
Broyden mixing:
rms(total) = 0.83529E+01 rms(broyden)= 0.83522E+01
rms(prec ) = 0.11787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
1.1804 0.5386 0.5386 0.2116 0.2116 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 = -122509.49735136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.54450624
PAW double counting = 188720.79343798 -195118.28803258
entropy T*S EENTRO = -0.06390822
eigenvalues EBANDS = 10276.61215959
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1997.93299069 eV
energy without entropy = -1997.86908247 energy(sigma->0) = -1997.91168795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 7048
total energy-change (2. order) : 0.1193879E+02 (-0.1684817E+01)
number of electron 1997.9994975 magnetization
augmentation part 827.7001171 magnetization
Broyden mixing:
rms(total) = 0.64233E+01 rms(broyden)= 0.64226E+01
rms(prec ) = 0.86689E+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 = -122534.41021033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3023.69420906
PAW double counting = 188613.17885900 -195004.57267423
entropy T*S EENTRO = -0.11121830
eigenvalues EBANDS = 10308.26063490
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1985.99420226 eV
energy without entropy = -1985.88298396 energy(sigma->0) = -1985.95712949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) : 0.8542663E+01 (-0.1213033E+01)
number of electron 1997.9994224 magnetization
augmentation part 827.3950323 magnetization
Broyden mixing:
rms(total) = 0.46431E+01 rms(broyden)= 0.46425E+01
rms(prec ) = 0.58144E+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 = -122549.15172770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3022.07838096
PAW double counting = 188392.24666351 -194771.34596087
entropy T*S EENTRO = -0.30879013
eigenvalues EBANDS = 10321.06369756
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1977.45153902 eV
energy without entropy = -1977.14274889 energy(sigma->0) = -1977.34860898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 7312
total energy-change (2. order) : 0.1551559E+01 (-0.7662595E+00)
number of electron 1997.9984008 magnetization
augmentation part 828.2371419 magnetization
Broyden mixing:
rms(total) = 0.43620E+01 rms(broyden)= 0.43615E+01
rms(prec ) = 0.53511E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2258
1.1511 0.7045 0.7045 0.2837 0.2837 0.1700 0.1079 0.1079 0.0937 0.0937
0.0653 0.0653 0.0488 0.0409 0.0409 0.0424 0.0292 0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122533.24072040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.68531121
PAW double counting = 188189.46787492 -194556.39996674
entropy T*S EENTRO = -0.34630747
eigenvalues EBANDS = 10295.96763058
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1975.89998024 eV
energy without entropy = -1975.55367277 energy(sigma->0) = -1975.78454442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) :-0.1474336E+01 (-0.7372695E+00)
number of electron 1997.9992821 magnetization
augmentation part 830.4202030 magnetization
Broyden mixing:
rms(total) = 0.48272E+01 rms(broyden)= 0.48266E+01
rms(prec ) = 0.59282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2355
1.1922 0.7807 0.7807 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 = -122478.71008492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.78773404
PAW double counting = 187913.64304680 -194261.48490076
entropy T*S EENTRO = -0.26346332
eigenvalues EBANDS = 10222.68715418
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1977.37431632 eV
energy without entropy = -1977.11085299 energy(sigma->0) = -1977.28649521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 6352
total energy-change (2. order) : 0.2178406E+01 (-0.6781103E+00)
number of electron 1998.0017227 magnetization
augmentation part 832.9668621 magnetization
Broyden mixing:
rms(total) = 0.42529E+01 rms(broyden)= 0.42524E+01
rms(prec ) = 0.52057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2371
1.1888 0.8490 0.8490 0.3643 0.3643 0.1704 0.1704 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 = -122411.55098182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.02968313
PAW double counting = 187611.28875871 -193938.32575890
entropy T*S EENTRO = -0.24751515
eigenvalues EBANDS = 10138.64370562
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1975.19591075 eV
energy without entropy = -1974.94839560 energy(sigma->0) = -1975.11340570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) : 0.2476056E+01 (-0.4728176E+00)
number of electron 1997.9992021 magnetization
augmentation part 834.2758758 magnetization
Broyden mixing:
rms(total) = 0.33090E+01 rms(broyden)= 0.33087E+01
rms(prec ) = 0.39071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2393
1.1475 0.9216 0.9216 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 = -122391.91470561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.51361417
PAW double counting = 187407.29159505 -193724.42688469
entropy T*S EENTRO = -0.27598466
eigenvalues EBANDS = 10112.12631374
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.71985436 eV
energy without entropy = -1972.44386970 energy(sigma->0) = -1972.62785947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 6496
total energy-change (2. order) : 0.1798527E+00 (-0.2829533E+00)
number of electron 1997.9998782 magnetization
augmentation part 835.0922678 magnetization
Broyden mixing:
rms(total) = 0.32549E+01 rms(broyden)= 0.32547E+01
rms(prec ) = 0.39074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
1.0729 1.0729 1.0229 0.4510 0.4510 0.2284 0.2284 0.1151 0.1151 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 = -122395.69953610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.41389293
PAW double counting = 187109.92052956 -193418.19810291
entropy T*S EENTRO = -0.40665725
eigenvalues EBANDS = 10107.46367450
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.54000162 eV
energy without entropy = -1972.13334437 energy(sigma->0) = -1972.40444920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 6056
total energy-change (2. order) : 0.7739505E+00 (-0.2250065E+00)
number of electron 1998.0000242 magnetization
augmentation part 835.2608700 magnetization
Broyden mixing:
rms(total) = 0.30353E+01 rms(broyden)= 0.30352E+01
rms(prec ) = 0.39294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2486
1.1604 1.1604 0.9505 0.4741 0.4741 0.2345 0.2345 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 = -122424.63964943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.69378888
PAW double counting = 186577.33923884 -192873.11622004
entropy T*S EENTRO = -0.46165108
eigenvalues EBANDS = 10124.45224409
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.76605108 eV
energy without entropy = -1971.30440000 energy(sigma->0) = -1971.61216739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) : 0.1043133E+01 (-0.1549533E+00)
number of electron 1998.0005346 magnetization
augmentation part 835.4671026 magnetization
Broyden mixing:
rms(total) = 0.25209E+01 rms(broyden)= 0.25208E+01
rms(prec ) = 0.34638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2537
1.2648 1.2648 0.8925 0.4867 0.4867 0.2461 0.2461 0.1974 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 = -122435.35502362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3016.85308917
PAW double counting = 186359.37166724 -192650.41901398
entropy T*S EENTRO = -0.49000278
eigenvalues EBANDS = 10131.35016858
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1970.72291772 eV
energy without entropy = -1970.23291495 energy(sigma->0) = -1970.55958347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 7376
total energy-change (2. order) :-0.3972846E+00 (-0.1853587E+00)
number of electron 1997.9993952 magnetization
augmentation part 835.8255243 magnetization
Broyden mixing:
rms(total) = 0.27826E+01 rms(broyden)= 0.27824E+01
rms(prec ) = 0.33719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.4864 1.4864 0.8693 0.5496 0.5496 0.3574 0.2673 0.2673 0.1156 0.1156
0.0932 0.0932 0.0783 0.0783 0.0640 0.0640 0.0522 0.0459 0.0409 0.0409
0.0292 0.0309 0.0421 0.0387 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122441.27132508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.08951254
PAW double counting = 186169.16402208 -192456.53530193
entropy T*S EENTRO = -0.49929818
eigenvalues EBANDS = 10132.96599056
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.12020237 eV
energy without entropy = -1970.62090418 energy(sigma->0) = -1970.95376964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) :-0.1171427E+01 (-0.2900754E+00)
number of electron 1998.0027268 magnetization
augmentation part 836.7315374 magnetization
Broyden mixing:
rms(total) = 0.33743E+01 rms(broyden)= 0.33739E+01
rms(prec ) = 0.41258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2830
1.6075 1.6075 0.8655 0.6119 0.6119 0.3856 0.2646 0.2646 0.1192 0.1192
0.0979 0.0979 0.0808 0.0808 0.0654 0.0654 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 = -122435.26987827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3017.57557569
PAW double counting = 185801.23051009 -192080.54090024
entropy T*S EENTRO = -0.41640249
eigenvalues EBANDS = 10117.16326849
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1972.29162907 eV
energy without entropy = -1971.87522658 energy(sigma->0) = -1972.15282824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 6992
total energy-change (2. order) : 0.1089103E+01 (-0.2855576E+00)
number of electron 1998.0006077 magnetization
augmentation part 837.2720313 magnetization
Broyden mixing:
rms(total) = 0.28997E+01 rms(broyden)= 0.28993E+01
rms(prec ) = 0.38910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
1.7038 1.7038 0.8392 0.6562 0.6562 0.3415 0.2703 0.2703 0.2046 0.1101
0.1101 0.1093 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 = -122429.04768103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.02887120
PAW double counting = 185681.43896340 -191957.87584756
entropy T*S EENTRO = -0.41832924
eigenvalues EBANDS = 10108.70529954
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.20252604 eV
energy without entropy = -1970.78419680 energy(sigma->0) = -1971.06308296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) :-0.1680010E+00 (-0.2058407E+00)
number of electron 1997.9988999 magnetization
augmentation part 837.9853366 magnetization
Broyden mixing:
rms(total) = 0.30610E+01 rms(broyden)= 0.30607E+01
rms(prec ) = 0.39310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
1.7616 1.7616 0.7735 0.7236 0.7236 0.3774 0.3774 0.2486 0.2486 0.1130
0.1130 0.1000 0.0887 0.0887 0.0732 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 = -122417.69798147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.24646596
PAW double counting = 185672.62997018 -191946.29524375
entropy T*S EENTRO = -0.40116277
eigenvalues EBANDS = 10094.18122715
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1971.37052704 eV
energy without entropy = -1970.96936427 energy(sigma->0) = -1971.23680612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 6408
total energy-change (2. order) : 0.1136970E+01 (-0.2057383E+00)
number of electron 1998.0004587 magnetization
augmentation part 838.3465679 magnetization
Broyden mixing:
rms(total) = 0.23197E+01 rms(broyden)= 0.23193E+01
rms(prec ) = 0.29269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
1.7959 1.7959 0.7532 0.7532 0.7464 0.3948 0.3948 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 = -122409.07409191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.60478963
PAW double counting = 185788.09766060 -192061.01955901
entropy T*S EENTRO = -0.43921700
eigenvalues EBANDS = 10085.63066257
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1970.23355747 eV
energy without entropy = -1969.79434047 energy(sigma->0) = -1970.08715181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 6616
total energy-change (2. order) : 0.9513459E+00 (-0.1335173E+00)
number of electron 1997.9987957 magnetization
augmentation part 838.5169693 magnetization
Broyden mixing:
rms(total) = 0.15445E+01 rms(broyden)= 0.15442E+01
rms(prec ) = 0.20362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
1.8674 1.8674 0.8001 0.8001 0.6493 0.4001 0.4001 0.2623 0.2560 0.2560
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 = -122404.55775431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3018.78544660
PAW double counting = 185867.48630364 -192140.47830400
entropy T*S EENTRO = -0.44713991
eigenvalues EBANDS = 10081.96303872
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.28221161 eV
energy without entropy = -1968.83507170 energy(sigma->0) = -1969.13316497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 6824
total energy-change (2. order) :-0.6772775E+00 (-0.1213128E+00)
number of electron 1998.0006956 magnetization
augmentation part 838.6311872 magnetization
Broyden mixing:
rms(total) = 0.22149E+01 rms(broyden)= 0.22148E+01
rms(prec ) = 0.27201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.9870 1.9870 0.8890 0.8890 0.4988 0.4988 0.4283 0.4283 0.2616 0.2616
0.1134 0.1134 0.0904 0.0904 0.0892 0.0892 0.0668 0.0661 0.0661 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 = -122406.07724310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3019.22795617
PAW double counting = 185991.16643322 -192266.57738549
entropy T*S EENTRO = -0.46655709
eigenvalues EBANDS = 10084.80110956
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.95948908 eV
energy without entropy = -1969.49293199 energy(sigma->0) = -1969.80397005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.2044983E+00 (-0.1399054E+00)
number of electron 1998.0016109 magnetization
augmentation part 838.5200137 magnetization
Broyden mixing:
rms(total) = 0.21668E+01 rms(broyden)= 0.21665E+01
rms(prec ) = 0.26608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3014
2.0249 2.0249 0.9229 0.9229 0.5053 0.5053 0.4395 0.4395 0.2605 0.2605
0.1137 0.1137 0.0964 0.0964 0.0879 0.0879 0.0701 0.0701 0.0626 0.0626
0.0508 0.0488 0.0292 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 = -122411.38517275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3019.95404774
PAW double counting = 186217.68253284 -192498.67234208
entropy T*S EENTRO = -0.50185000
eigenvalues EBANDS = 10095.20159577
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1969.75499082 eV
energy without entropy = -1969.25314083 energy(sigma->0) = -1969.58770749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 6728
total energy-change (2. order) : 0.8552253E+00 (-0.9925926E-01)
number of electron 1997.9992870 magnetization
augmentation part 838.2678791 magnetization
Broyden mixing:
rms(total) = 0.13772E+01 rms(broyden)= 0.13770E+01
rms(prec ) = 0.18313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2988
2.0223 2.0223 0.9702 0.9702 0.4941 0.4941 0.4421 0.4421 0.2619 0.2619
0.1514 0.1124 0.1124 0.1053 0.0897 0.0897 0.0755 0.0755 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 = -122414.41431195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.23344368
PAW double counting = 186346.45335360 -192630.60395676
entropy T*S EENTRO = -0.49846680
eigenvalues EBANDS = 10101.96397508
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.89976549 eV
energy without entropy = -1968.40129869 energy(sigma->0) = -1968.73360989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 7344
total energy-change (2. order) : 0.1703111E-02 (-0.4190573E-01)
number of electron 1998.0003137 magnetization
augmentation part 838.0559228 magnetization
Broyden mixing:
rms(total) = 0.14424E+01 rms(broyden)= 0.14423E+01
rms(prec ) = 0.18703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
2.1964 1.8339 1.0302 1.0302 0.5189 0.5189 0.3799 0.3799 0.3663 0.2569
0.2569 0.1130 0.1130 0.1006 0.0902 0.0902 0.0782 0.0782 0.0657 0.0657
0.0597 0.0597 0.0292 0.0485 0.0485 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 = -122413.64257843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.45712076
PAW double counting = 186569.91248001 -192859.25387643
entropy T*S EENTRO = -0.49630186
eigenvalues EBANDS = 10106.15889593
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.89806238 eV
energy without entropy = -1968.40176052 energy(sigma->0) = -1968.73262842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) : 0.3534957E+00 (-0.3474313E-01)
number of electron 1997.9999953 magnetization
augmentation part 837.8095031 magnetization
Broyden mixing:
rms(total) = 0.10455E+01 rms(broyden)= 0.10454E+01
rms(prec ) = 0.14107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2933
2.2771 1.7467 1.0489 1.0489 0.5156 0.5156 0.4019 0.3663 0.3663 0.2549
0.2549 0.1132 0.1132 0.1064 0.0913 0.0913 0.0821 0.0821 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 = -122410.94391984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.78454310
PAW double counting = 186888.86036561 -193185.83233143
entropy T*S EENTRO = -0.50415802
eigenvalues EBANDS = 10111.12473624
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.54456670 eV
energy without entropy = -1968.04040868 energy(sigma->0) = -1968.37651403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 6232
total energy-change (2. order) : 0.9350230E-01 (-0.1771376E-01)
number of electron 1997.9999221 magnetization
augmentation part 837.6208367 magnetization
Broyden mixing:
rms(total) = 0.90763E+00 rms(broyden)= 0.90759E+00
rms(prec ) = 0.12607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2962
2.3438 1.6566 1.0852 1.0852 0.4986 0.4986 0.4243 0.4243 0.3397 0.3397
0.2612 0.2612 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 = -122409.70965206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3020.87235784
PAW double counting = 186996.45667284 -193296.02937081
entropy T*S EENTRO = -0.50732649
eigenvalues EBANDS = 10112.50005663
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.45106440 eV
energy without entropy = -1967.94373791 energy(sigma->0) = -1968.28195557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 6584
total energy-change (2. order) :-0.3139031E-01 (-0.1884682E-01)
number of electron 1997.9997832 magnetization
augmentation part 837.3674693 magnetization
Broyden mixing:
rms(total) = 0.97958E+00 rms(broyden)= 0.97953E+00
rms(prec ) = 0.12710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3031
2.4307 1.5151 1.1580 1.1580 0.5480 0.5480 0.4927 0.4927 0.4190 0.4190
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 = -122408.62744373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.04724404
PAW double counting = 187201.76065424 -193506.39217963
entropy T*S EENTRO = -0.47900666
eigenvalues EBANDS = 10116.24207939
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.48245470 eV
energy without entropy = -1968.00344804 energy(sigma->0) = -1968.32278582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 5880
total energy-change (2. order) : 0.1206357E+00 (-0.2289379E-01)
number of electron 1998.0004465 magnetization
augmentation part 837.1571395 magnetization
Broyden mixing:
rms(total) = 0.80117E+00 rms(broyden)= 0.80108E+00
rms(prec ) = 0.10582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
2.4535 1.4830 1.1924 1.1924 0.5881 0.5881 0.4920 0.4920 0.4209 0.4209
0.2600 0.2600 0.1130 0.1130 0.1178 0.1053 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 = -122403.52868689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.25977019
PAW double counting = 187492.95720665 -193804.65641416
entropy T*S EENTRO = -0.47820747
eigenvalues EBANDS = 10118.11831502
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.36181900 eV
energy without entropy = -1967.88361154 energy(sigma->0) = -1968.20241652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 6152
total energy-change (2. order) : 0.2381469E-01 (-0.2174893E-01)
number of electron 1997.9997617 magnetization
augmentation part 836.9553708 magnetization
Broyden mixing:
rms(total) = 0.75412E+00 rms(broyden)= 0.75407E+00
rms(prec ) = 0.97059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3122
2.4700 1.4037 1.3301 1.3301 0.6891 0.6891 0.5035 0.4503 0.4503 0.3905
0.3905 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 0.0513 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 = -122402.71984075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.35937613
PAW double counting = 187601.67474011 -193916.08529789
entropy T*S EENTRO = -0.47982867
eigenvalues EBANDS = 10119.94664910
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.33800431 eV
energy without entropy = -1967.85817564 energy(sigma->0) = -1968.17806142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 6600
total energy-change (2. order) : 0.3600610E-01 (-0.1822354E-01)
number of electron 1997.9999614 magnetization
augmentation part 836.7573581 magnetization
Broyden mixing:
rms(total) = 0.68478E+00 rms(broyden)= 0.68471E+00
rms(prec ) = 0.80299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
2.4724 1.4341 1.4341 1.3771 0.7505 0.7505 0.5222 0.4821 0.4821 0.3927
0.3927 0.2587 0.2587 0.1131 0.1131 0.0901 0.0901 0.0959 0.0918 0.0798
0.0764 0.0668 0.0668 0.0643 0.0643 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 = -122398.49564659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.45478930
PAW double counting = 187842.02005798 -194161.74390763
entropy T*S EENTRO = -0.49178566
eigenvalues EBANDS = 10120.98829674
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.30199821 eV
energy without entropy = -1967.81021255 energy(sigma->0) = -1968.13806966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 6424
total energy-change (2. order) : 0.1045934E+00 (-0.1487438E-01)
number of electron 1997.9998500 magnetization
augmentation part 836.6413767 magnetization
Broyden mixing:
rms(total) = 0.40281E+00 rms(broyden)= 0.40272E+00
rms(prec ) = 0.59122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
2.4757 1.4469 1.4469 1.3850 0.7568 0.7568 0.5136 0.4840 0.4840 0.3853
0.3853 0.2584 0.2584 0.1337 0.1131 0.1131 0.0992 0.0904 0.0904 0.0829
0.0829 0.0717 0.0662 0.0662 0.0615 0.0615 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 = -122396.50422108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.49393069
PAW double counting = 187936.76166216 -194258.49336048
entropy T*S EENTRO = -0.50249827
eigenvalues EBANDS = 10121.08088457
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.19740476 eV
energy without entropy = -1967.69490649 energy(sigma->0) = -1968.02990534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 6064
total energy-change (2. order) : 0.1379288E-01 (-0.5677336E-02)
number of electron 1997.9998929 magnetization
augmentation part 836.5698966 magnetization
Broyden mixing:
rms(total) = 0.31977E+00 rms(broyden)= 0.31974E+00
rms(prec ) = 0.42812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
2.4471 1.4860 1.4860 1.3916 0.7807 0.7807 0.4936 0.4936 0.5145 0.4071
0.4071 0.3731 0.2587 0.2587 0.1131 0.1131 0.0981 0.0903 0.0903 0.0863
0.0829 0.0762 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 = -122395.94551220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.49773109
PAW double counting = 187950.18748283 -194272.17954012
entropy T*S EENTRO = -0.50236307
eigenvalues EBANDS = 10120.79239193
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.18361188 eV
energy without entropy = -1967.68124881 energy(sigma->0) = -1968.01615753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) :-0.2912171E-02 (-0.3770647E-02)
number of electron 1997.9999911 magnetization
augmentation part 836.5747040 magnetization
Broyden mixing:
rms(total) = 0.33093E+00 rms(broyden)= 0.33090E+00
rms(prec ) = 0.42448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3142
2.4431 1.5032 1.5032 1.4083 0.7979 0.7979 0.5170 0.5170 0.4960 0.4205
0.4205 0.4184 0.2589 0.2589 0.1131 0.1131 0.0983 0.0902 0.0902 0.0867
0.0867 0.0781 0.0715 0.0647 0.0647 0.0659 0.0646 0.0555 0.0292 0.0309
0.0513 0.0409 0.0409 0.0485 0.0472 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 = -122393.56794376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46284538
PAW double counting = 187975.84935901 -194298.00880980
entropy T*S EENTRO = -0.50399182
eigenvalues EBANDS = 10118.61581929
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.18652405 eV
energy without entropy = -1967.68253223 energy(sigma->0) = -1968.01852678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) : 0.1907688E-01 (-0.4230338E-02)
number of electron 1997.9999838 magnetization
augmentation part 836.5717100 magnetization
Broyden mixing:
rms(total) = 0.21998E+00 rms(broyden)= 0.21995E+00
rms(prec ) = 0.27363E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3147
2.4427 1.5313 1.5313 1.4167 0.8216 0.8216 0.5268 0.5268 0.5225 0.4233
0.4233 0.3797 0.2599 0.2599 0.2159 0.1131 0.1131 0.0971 0.0902 0.0902
0.0907 0.0806 0.0806 0.0685 0.0663 0.0663 0.0624 0.0624 0.0292 0.0545
0.0309 0.0507 0.0495 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 = -122392.76143566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.45249948
PAW double counting = 187984.76300844 -194306.93676399
entropy T*S EENTRO = -0.49749762
eigenvalues EBANDS = 10117.84654453
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16744718 eV
energy without entropy = -1967.66994956 energy(sigma->0) = -1968.00161464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 6648
total energy-change (2. order) :-0.1269779E-01 (-0.3750601E-02)
number of electron 1997.9998937 magnetization
augmentation part 836.5895432 magnetization
Broyden mixing:
rms(total) = 0.29763E+00 rms(broyden)= 0.29761E+00
rms(prec ) = 0.37022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2761
2.2661 1.2615 1.2615 1.1395 1.1395 0.6272 0.4703 0.4703 0.4072 0.1585
0.1234 0.1234 0.1008 0.1008 0.0918 0.0918 0.0820 0.0820 0.0695 0.0695
0.0645 0.0645 0.0643 0.0592 0.0292 0.0312 0.0394 0.0394 0.0349 0.0517
0.0366 0.0495 0.0477 0.0477 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 = -122391.73285578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.43525281
PAW double counting = 187995.18908589 -194317.37754684
entropy T*S EENTRO = -0.50286707
eigenvalues EBANDS = 10116.84258837
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.18014496 eV
energy without entropy = -1967.67727789 energy(sigma->0) = -1968.01252261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 7352
total energy-change (2. order) : 0.1919071E-02 (-0.3092034E-02)
number of electron 1997.9999088 magnetization
augmentation part 836.4885716 magnetization
Broyden mixing:
rms(total) = 0.30531E+00 rms(broyden)= 0.30527E+00
rms(prec ) = 0.41952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2762
2.2784 1.2389 1.2389 1.2583 1.2583 0.6261 0.4698 0.4698 0.4102 0.1431
0.1431 0.1296 0.1012 0.1012 0.0941 0.0941 0.0834 0.0834 0.0714 0.0714
0.0660 0.0660 0.0292 0.0615 0.0615 0.0310 0.0377 0.0377 0.0348 0.0513
0.0513 0.0517 0.0493 0.0370 0.0379 0.0390 0.0411 0.0417 0.0434 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 = -122391.65978089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.52729628
PAW double counting = 188120.86269369 -194445.60653505
entropy T*S EENTRO = -0.50166504
eigenvalues EBANDS = 10119.23356746
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17822589 eV
energy without entropy = -1967.67656085 energy(sigma->0) = -1968.01100421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 6392
total energy-change (2. order) : 0.1488377E-01 (-0.2131142E-02)
number of electron 1997.9999356 magnetization
augmentation part 836.4719074 magnetization
Broyden mixing:
rms(total) = 0.21225E+00 rms(broyden)= 0.21223E+00
rms(prec ) = 0.33244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2757
2.2175 1.3501 1.3501 1.2210 1.2210 0.6246 0.4642 0.4642 0.3132 0.3132
0.1564 0.1202 0.1202 0.1008 0.1008 0.0943 0.0868 0.0868 0.0759 0.0759
0.0683 0.0683 0.0615 0.0615 0.0597 0.0597 0.0292 0.0317 0.0334 0.0388
0.0388 0.0350 0.0519 0.0496 0.0391 0.0378 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 = -122391.20702548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.51342901
PAW double counting = 188122.58917950 -194447.26922752
entropy T*S EENTRO = -0.50581608
eigenvalues EBANDS = 10118.74992079
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16334212 eV
energy without entropy = -1967.65752605 energy(sigma->0) = -1967.99473677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.1577363E-02 (-0.1478377E-02)
number of electron 1998.0000209 magnetization
augmentation part 836.4597412 magnetization
Broyden mixing:
rms(total) = 0.21037E+00 rms(broyden)= 0.21035E+00
rms(prec ) = 0.28530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
2.0702 1.4556 1.4556 1.1893 1.1893 0.6131 0.4879 0.4879 0.4541 0.4541
0.1621 0.1192 0.1192 0.1008 0.1008 0.0940 0.0875 0.0875 0.0777 0.0777
0.0691 0.0691 0.0641 0.0641 0.0291 0.0605 0.0611 0.0312 0.0369 0.0369
0.0347 0.0361 0.0518 0.0497 0.0482 0.0482 0.0380 0.0385 0.0395 0.0416
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 = -122390.68392667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.52045394
PAW double counting = 188129.02717784 -194453.92055717
entropy T*S EENTRO = -0.50494699
eigenvalues EBANDS = 10118.43068190
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16491949 eV
energy without entropy = -1967.65997250 energy(sigma->0) = -1967.99660382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 6368
total energy-change (2. order) : 0.5689729E-02 (-0.2344057E-02)
number of electron 1997.9998905 magnetization
augmentation part 836.4503479 magnetization
Broyden mixing:
rms(total) = 0.15894E+00 rms(broyden)= 0.15891E+00
rms(prec ) = 0.21115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2796
1.9249 1.9249 1.1942 1.1942 1.2527 0.6033 0.5232 0.5232 0.4659 0.4659
0.1818 0.1254 0.1131 0.1131 0.0993 0.0993 0.0922 0.0922 0.0834 0.0834
0.0725 0.0725 0.0663 0.0663 0.0612 0.0612 0.0581 0.0297 0.0315 0.0315
0.0382 0.0382 0.0342 0.0355 0.0380 0.0391 0.0521 0.0497 0.0512 0.0416
0.0451 0.0434 0.0440 0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122389.73324423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.53195439
PAW double counting = 188138.45946459 -194463.66883823
entropy T*S EENTRO = -0.50458951
eigenvalues EBANDS = 10117.78982558
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15922976 eV
energy without entropy = -1967.65464024 energy(sigma->0) = -1967.99103325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 6536
total energy-change (2. order) :-0.1984735E-02 (-0.7344070E-03)
number of electron 1997.9999969 magnetization
augmentation part 836.4518700 magnetization
Broyden mixing:
rms(total) = 0.17853E+00 rms(broyden)= 0.17851E+00
rms(prec ) = 0.24711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2566
2.4830 2.2355 1.1043 1.1043 0.5433 0.5433 0.1742 0.1255 0.1255 0.1168
0.0701 0.0701 0.0991 0.0948 0.0873 0.0873 0.0239 0.0805 0.0285 0.0758
0.0308 0.0680 0.0680 0.0638 0.0588 0.0588 0.0614 0.0592 0.0350 0.0350
0.0383 0.0522 0.0415 0.0473 0.0473 0.0488 0.0440 0.0440 0.0454 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122389.02005416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.52989645
PAW double counting = 188137.15282351 -194462.35537091
entropy T*S EENTRO = -0.50315151
eigenvalues EBANDS = 10117.06844447
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16121449 eV
energy without entropy = -1967.65806298 energy(sigma->0) = -1967.99349732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.5677367E-02 (-0.1760776E-02)
number of electron 1997.9999627 magnetization
augmentation part 836.5076735 magnetization
Broyden mixing:
rms(total) = 0.22112E+00 rms(broyden)= 0.22110E+00
rms(prec ) = 0.27833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2543
2.4826 2.2344 1.1482 1.1482 0.5406 0.5406 0.2064 0.1196 0.1196 0.1175
0.0971 0.0971 0.0910 0.0910 0.0655 0.0655 0.0792 0.0792 0.0216 0.0680
0.0680 0.0673 0.0627 0.0627 0.0290 0.0309 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
0.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.98096157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.48894879
PAW double counting = 188113.72180595 -194438.18489257
entropy T*S EENTRO = -0.50512041
eigenvalues EBANDS = 10114.32713031
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.16689186 eV
energy without entropy = -1967.66177145 energy(sigma->0) = -1967.99851839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 6488
total energy-change (2. order) : 0.1145379E-01 (-0.1382479E-02)
number of electron 1997.9999340 magnetization
augmentation part 836.5053571 magnetization
Broyden mixing:
rms(total) = 0.11000E+00 rms(broyden)= 0.10997E+00
rms(prec ) = 0.15690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2562
2.4817 2.2046 1.1716 1.1716 0.5431 0.5431 0.4418 0.1317 0.1090 0.1090
0.1001 0.1001 0.0555 0.0555 0.0923 0.0923 0.0847 0.0847 0.0761 0.0698
0.0698 0.0311 0.0311 0.0311 0.0659 0.0641 0.0334 0.0354 0.0598 0.0525
0.0525 0.0552 0.0552 0.0383 0.0487 0.0487 0.0416 0.0433 0.0447 0.0447
0.0446 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.91728819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.48495968
PAW double counting = 188110.19013287 -194434.58446605
entropy T*S EENTRO = -0.50104380
eigenvalues EBANDS = 10114.20606978
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15543807 eV
energy without entropy = -1967.65439426 energy(sigma->0) = -1967.98842346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) :-0.5416441E-03 (-0.7327099E-03)
number of electron 1997.9999574 magnetization
augmentation part 836.5218712 magnetization
Broyden mixing:
rms(total) = 0.10817E+00 rms(broyden)= 0.10816E+00
rms(prec ) = 0.15998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
2.4906 1.9026 1.6439 0.8219 0.8219 0.7690 0.5038 0.1297 0.1025 0.1025
0.1078 0.1078 0.0574 0.0574 0.0935 0.0912 0.0855 0.0855 0.0766 0.0736
0.0291 0.0291 0.0683 0.0683 0.0312 0.0632 0.0632 0.0506 0.0506 0.0599
0.0344 0.0353 0.0574 0.0383 0.0547 0.0500 0.0500 0.0485 0.0415 0.0454
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 = -122386.84157264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47929368
PAW double counting = 188098.62113904 -194422.76518964
entropy T*S EENTRO = -0.50383373
eigenvalues EBANDS = 10113.88798592
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15597971 eV
energy without entropy = -1967.65214598 energy(sigma->0) = -1967.98803513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) : 0.9541571E-03 (-0.8217807E-03)
number of electron 1997.9999587 magnetization
augmentation part 836.5435149 magnetization
Broyden mixing:
rms(total) = 0.80377E-01 rms(broyden)= 0.80368E-01
rms(prec ) = 0.12233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2604
2.4910 1.8083 1.8083 0.8406 0.8406 0.7627 0.5070 0.1362 0.1114 0.1114
0.0693 0.0693 0.1047 0.1047 0.0952 0.0901 0.0901 0.0885 0.0785 0.0785
0.0700 0.0700 0.0288 0.0314 0.0314 0.0654 0.0654 0.0611 0.0611 0.0576
0.0576 0.0340 0.0354 0.0382 0.0520 0.0478 0.0478 0.0411 0.0427 0.0441
0.0441 0.0459 0.0487 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.72086023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47100034
PAW double counting = 188080.79604366 -194404.55719404
entropy T*S EENTRO = -0.50361751
eigenvalues EBANDS = 10113.39340458
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15502555 eV
energy without entropy = -1967.65140804 energy(sigma->0) = -1967.98715305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.3724652E-03 (-0.5571019E-03)
number of electron 1997.9999421 magnetization
augmentation part 836.5465141 magnetization
Broyden mixing:
rms(total) = 0.78328E-01 rms(broyden)= 0.78321E-01
rms(prec ) = 0.10815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2209
2.4305 2.0665 0.8901 0.8901 0.3017 0.1400 0.0936 0.0936 0.1029 0.0660
0.0660 0.0874 0.0874 0.0937 0.0910 0.0879 0.0849 0.0286 0.0775 0.0729
0.0729 0.0641 0.0641 0.0624 0.0624 0.0331 0.0353 0.0361 0.0446 0.0446
0.0395 0.0535 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 = -122386.83580091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46853818
PAW double counting = 188074.63409542 -194398.28946031
entropy T*S EENTRO = -0.50389063
eigenvalues EBANDS = 10113.40492257
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15539802 eV
energy without entropy = -1967.65150739 energy(sigma->0) = -1967.98743448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 6472
total energy-change (2. order) :-0.1801754E-01 (-0.1283963E-02)
number of electron 1997.9999599 magnetization
augmentation part 836.5557954 magnetization
Broyden mixing:
rms(total) = 0.26426E+00 rms(broyden)= 0.26424E+00
rms(prec ) = 0.37719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2202
2.4593 2.0740 0.8964 0.8964 0.4246 0.1056 0.1056 0.0832 0.0832 0.1048
0.0924 0.0924 0.0637 0.0637 0.0937 0.0907 0.0246 0.0825 0.0825 0.0737
0.0737 0.0633 0.0633 0.0638 0.0638 0.0319 0.0353 0.0358 0.0540 0.0531
0.0395 0.0485 0.0485 0.0415 0.0415 0.0446 0.0446 0.0501 0.0462 0.0462
0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.71932965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46060063
PAW double counting = 188070.39816135 -194393.95729592
entropy T*S EENTRO = -0.50367583
eigenvalues EBANDS = 10113.18192621
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.17341556 eV
energy without entropy = -1967.66973973 energy(sigma->0) = -1968.00552361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 6096
total energy-change (2. order) : 0.1866509E-01 (-0.1143281E-02)
number of electron 1997.9999992 magnetization
augmentation part 836.5499379 magnetization
Broyden mixing:
rms(total) = 0.50713E-01 rms(broyden)= 0.50635E-01
rms(prec ) = 0.69131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
2.4594 2.0987 1.2007 0.9279 0.5558 0.1257 0.1257 0.0769 0.0769 0.1049
0.0920 0.0920 0.0936 0.0920 0.0824 0.0824 0.0630 0.0630 0.0237 0.0743
0.0743 0.0696 0.0624 0.0624 0.0632 0.0623 0.0320 0.0443 0.0443 0.0341
0.0354 0.0395 0.0531 0.0527 0.0420 0.0420 0.0450 0.0450 0.0501 0.0488
0.0464 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.86075930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46148290
PAW double counting = 188067.99248058 -194391.54348626
entropy T*S EENTRO = -0.50239838
eigenvalues EBANDS = 10113.33173234
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15475047 eV
energy without entropy = -1967.65235209 energy(sigma->0) = -1967.98728434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 7304
total energy-change (2. order) : 0.1564797E-05 (-0.7644192E-03)
number of electron 1997.9999632 magnetization
augmentation part 836.5527898 magnetization
Broyden mixing:
rms(total) = 0.49177E-01 rms(broyden)= 0.49166E-01
rms(prec ) = 0.59538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
2.4538 2.2250 1.8539 0.8780 0.6306 0.1387 0.1387 0.0780 0.0780 0.0992
0.0947 0.0947 0.0936 0.0922 0.0237 0.0829 0.0829 0.0629 0.0629 0.0738
0.0738 0.0669 0.0669 0.0699 0.0316 0.0632 0.0632 0.0338 0.0442 0.0442
0.0354 0.0596 0.0394 0.0527 0.0527 0.0414 0.0423 0.0452 0.0452 0.0503
0.0486 0.0462 0.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.88025748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46595532
PAW double counting = 188064.80101595 -194388.35378560
entropy T*S EENTRO = -0.50231269
eigenvalues EBANDS = 10113.34843796
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15474890 eV
energy without entropy = -1967.65243621 energy(sigma->0) = -1967.98731134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 7184
total energy-change (2. order) : 0.5929029E-04 (-0.3108187E-03)
number of electron 1997.9999557 magnetization
augmentation part 836.5472607 magnetization
Broyden mixing:
rms(total) = 0.43250E-01 rms(broyden)= 0.43240E-01
rms(prec ) = 0.53572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2502
2.4749 2.3743 2.0051 0.8598 0.6505 0.2617 0.1239 0.0785 0.0785 0.1013
0.1013 0.0936 0.0922 0.0238 0.0731 0.0731 0.0831 0.0831 0.0776 0.0776
0.0748 0.0748 0.0701 0.0674 0.0646 0.0612 0.0612 0.0314 0.0443 0.0443
0.0341 0.0354 0.0561 0.0394 0.0415 0.0415 0.0450 0.0450 0.0521 0.0496
0.0496 0.0467 0.0467 0.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.97922643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.47106535
PAW double counting = 188060.05995024 -194383.60324337
entropy T*S EENTRO = -0.50187064
eigenvalues EBANDS = 10113.43243758
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15468961 eV
energy without entropy = -1967.65281898 energy(sigma->0) = -1967.98739940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 7016
total energy-change (2. order) :-0.3820512E-04 (-0.1665403E-03)
number of electron 1997.9999638 magnetization
augmentation part 836.5506072 magnetization
Broyden mixing:
rms(total) = 0.40713E-01 rms(broyden)= 0.40707E-01
rms(prec ) = 0.52667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
2.4249 2.1231 1.5167 0.3055 0.1853 0.1345 0.0975 0.0975 0.0722 0.0722
0.0943 0.0917 0.0873 0.0268 0.0268 0.0829 0.0696 0.0696 0.0793 0.0733
0.0733 0.0694 0.0636 0.0636 0.0650 0.0618 0.0331 0.0341 0.0353 0.0386
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 = -122386.85702885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46992881
PAW double counting = 188056.51818366 -194380.01745104
entropy T*S EENTRO = -0.50205499
eigenvalues EBANDS = 10113.26749694
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15472782 eV
energy without entropy = -1967.65267283 energy(sigma->0) = -1967.98737615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.3104333E-03 (-0.2253722E-03)
number of electron 1997.9999620 magnetization
augmentation part 836.5618221 magnetization
Broyden mixing:
rms(total) = 0.50395E-01 rms(broyden)= 0.50391E-01
rms(prec ) = 0.64918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2243
2.4309 2.1897 1.7873 0.3238 0.2396 0.1220 0.1028 0.1028 0.0715 0.0715
0.0942 0.0914 0.0873 0.0273 0.0273 0.0828 0.0793 0.0701 0.0701 0.0738
0.0738 0.0693 0.0642 0.0642 0.0577 0.0577 0.0332 0.0343 0.0350 0.0568
0.0530 0.0530 0.0386 0.0411 0.0411 0.0494 0.0476 0.0444 0.0456 0.0456
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.43182646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46266691
PAW double counting = 188058.03480510 -194381.50852552
entropy T*S EENTRO = -0.50231546
eigenvalues EBANDS = 10112.82395953
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15503825 eV
energy without entropy = -1967.65272279 energy(sigma->0) = -1967.98759976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) : 0.5480863E-03 (-0.1642317E-03)
number of electron 1997.9999640 magnetization
augmentation part 836.5578348 magnetization
Broyden mixing:
rms(total) = 0.18860E-01 rms(broyden)= 0.18851E-01
rms(prec ) = 0.24364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2279
2.4308 2.1852 1.8484 0.4500 0.3394 0.1587 0.1022 0.1022 0.0640 0.0640
0.0944 0.0914 0.0869 0.0259 0.0280 0.0834 0.0547 0.0547 0.0799 0.0715
0.0715 0.0771 0.0733 0.0696 0.0681 0.0659 0.0633 0.0333 0.0345 0.0350
0.0563 0.0380 0.0531 0.0531 0.0419 0.0419 0.0495 0.0446 0.0451 0.0451
0.0478 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.67408153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46641562
PAW double counting = 188053.35761091 -194376.79391620
entropy T*S EENTRO = -0.50176103
eigenvalues EBANDS = 10113.02504442
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15449016 eV
energy without entropy = -1967.65272913 energy(sigma->0) = -1967.98723649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 6648
total energy-change (2. order) :-0.9142712E-04 (-0.1540019E-03)
number of electron 1997.9999718 magnetization
augmentation part 836.5582488 magnetization
Broyden mixing:
rms(total) = 0.19896E-01 rms(broyden)= 0.19894E-01
rms(prec ) = 0.24558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2430
2.4229 2.2663 1.8349 1.2208 0.3320 0.1583 0.1010 0.1010 0.0653 0.0653
0.0940 0.0918 0.0918 0.0867 0.0826 0.0239 0.0797 0.0743 0.0743 0.0697
0.0685 0.0685 0.0662 0.0635 0.0508 0.0508 0.0298 0.0341 0.0363 0.0363
0.0354 0.0574 0.0406 0.0437 0.0437 0.0534 0.0503 0.0503 0.0444 0.0444
0.0464 0.0479 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.66847266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46651291
PAW double counting = 188052.86506279 -194376.29618719
entropy T*S EENTRO = -0.50230941
eigenvalues EBANDS = 10113.01461433
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15458159 eV
energy without entropy = -1967.65227218 energy(sigma->0) = -1967.98714512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 6312
total energy-change (2. order) : 0.2082408E-05 (-0.1959330E-03)
number of electron 1997.9999846 magnetization
augmentation part 836.5600929 magnetization
Broyden mixing:
rms(total) = 0.13120E-01 rms(broyden)= 0.13117E-01
rms(prec ) = 0.17322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2487
2.4193 2.2616 1.8393 1.6022 0.3333 0.1476 0.1476 0.0991 0.0991 0.0943
0.0916 0.0608 0.0608 0.0877 0.0779 0.0779 0.0823 0.0797 0.0771 0.0264
0.0264 0.0737 0.0690 0.0666 0.0666 0.0642 0.0325 0.0530 0.0530 0.0357
0.0357 0.0354 0.0566 0.0393 0.0419 0.0419 0.0533 0.0490 0.0490 0.0512
0.0444 0.0444 0.0478 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.58257178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46577725
PAW double counting = 188053.18212158 -194376.61902488
entropy T*S EENTRO = -0.50212270
eigenvalues EBANDS = 10112.93504338
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1968.15457951 eV
energy without entropy = -1967.65245680 energy(sigma->0) = -1967.98720527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 6040
total energy-change (2. order) :-0.5073097E+01 (-0.3034911E-03)
number of electron 2001.9107837 magnetization
augmentation part 838.5875655 magnetization
Broyden mixing:
rms(total) = 0.24800E+00 rms(broyden)= 0.23716E+00
rms(prec ) = 0.31572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1886
2.0752 1.7560 1.2048 0.2765 0.1763 0.1218 0.1218 0.0010 0.0600 0.0600
0.0931 0.0898 0.0816 0.0816 0.0210 0.0829 0.0808 0.0744 0.0744 0.0278
0.0705 0.0668 0.0645 0.0625 0.0341 0.0341 0.0587 0.0559 0.0348 0.0404
0.0404 0.0422 0.0422 0.0516 0.0452 0.0463 0.0463 0.0475 0.0495 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.62499210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3021.46732823
PAW double counting = 188053.23537398 -194376.68980449
entropy T*S EENTRO = -0.49522676
eigenvalues EBANDS = 10107.91344654
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1973.22767694 eV
energy without entropy = -1972.73245019 energy(sigma->0) = -1973.06260136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 7544
total energy-change (2. order) :-0.2483052E+04 (-0.2151018E+04)
number of electron 1993.1033094 magnetization
augmentation part 830.8328312 magnetization
Broyden mixing:
rms(total) = 0.94327E+00 rms(broyden)= 0.92921E+00
rms(prec ) = 0.10448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1777
1.8514 1.7654 1.1680 0.2731 0.1776 0.1211 0.1211 0.0001 0.0009 0.0602
0.0602 0.0931 0.0897 0.0813 0.0813 0.0210 0.0823 0.0809 0.0744 0.0744
0.0281 0.0703 0.0668 0.0646 0.0618 0.0339 0.0339 0.0586 0.0349 0.0559
0.0403 0.0403 0.0421 0.0421 0.0516 0.0452 0.0464 0.0464 0.0493 0.0501
0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.74297080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3035.71290320
PAW double counting = 188051.75468025 -194375.21711092
entropy T*S EENTRO = -0.38578922
eigenvalues EBANDS = 7610.63214092
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4456.27994892 eV
energy without entropy = -4455.89415970 energy(sigma->0) = -4456.15135252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.8050618E+09 (-0.1978508E+09)
number of electron 1985.8464329 magnetization
augmentation part 787.8965079 magnetization
Broyden mixing:
rms(total) = 0.31855E+02 rms(broyden)= 0.31854E+02
rms(prec ) = 0.32418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1705
1.7899 1.7237 1.1429 0.2731 0.1783 0.1221 0.1221 0.0000 0.0000 0.0014
0.0601 0.0601 0.0931 0.0897 0.0800 0.0800 0.0218 0.0827 0.0809 0.0743
0.0743 0.0699 0.0281 0.0659 0.0655 0.0621 0.0341 0.0341 0.0342 0.0584
0.0558 0.0401 0.0401 0.0421 0.0421 0.0516 0.0451 0.0465 0.0465 0.0503
0.0492 0.0475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.71821114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3003.65602014
PAW double counting = 188051.94758178 -194375.39778811
entropy T*S EENTRO = 0.17124715
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 6224
total energy-change (2. order) : 0.4753089E+09 (-0.3364421E+09)
number of electron 1977.1232993 magnetization
augmentation part 804.8747939 magnetization
Broyden mixing:
rms(total) = 0.33800E+02 rms(broyden)= 0.33799E+02
rms(prec ) = 0.33986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1655
1.7882 1.7122 1.1130 0.2747 0.1771 0.1279 0.1163 0.0016 0.0004 0.0004
0.0000 0.0600 0.0600 0.0931 0.0898 0.0217 0.0799 0.0799 0.0827 0.0810
0.0743 0.0743 0.0280 0.0699 0.0657 0.0657 0.0622 0.0344 0.0344 0.0339
0.0584 0.0558 0.0401 0.0401 0.0421 0.0421 0.0517 0.0451 0.0465 0.0465
0.0503 0.0492 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.57420620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2977.20200021
PAW double counting = 188061.08717227 -194384.64479821
entropy T*S EENTRO = -0.29790445
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 5576
total energy-change (2. order) : 0.3295537E+09 (-0.2736633E+05)
number of electron 1984.7881494 magnetization
augmentation part 818.5698472 magnetization
Broyden mixing:
rms(total) = 0.63892E+01 rms(broyden)= 0.63866E+01
rms(prec ) = 0.71456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1617
1.7941 1.7102 1.1069 0.2749 0.1740 0.1308 0.1154 0.0018 0.0003 0.0003
0.0000 0.0000 0.0598 0.0598 0.0931 0.0897 0.0800 0.0800 0.0828 0.0222
0.0810 0.0744 0.0744 0.0700 0.0280 0.0659 0.0655 0.0623 0.0343 0.0343
0.0339 0.0584 0.0557 0.0401 0.0401 0.0420 0.0420 0.0519 0.0451 0.0465
0.0465 0.0503 0.0491 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122386.65809449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2945.58145871
PAW double counting = 188060.34469923 -194384.17480895
entropy T*S EENTRO = -0.99037416
eigenvalues EBANDS = -191395.62300557
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203553.55392757 eV
energy without entropy = -203552.56355341 energy(sigma->0) = -203553.22380285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 6472
total energy-change (2. order) : 0.1362405E+06 (-0.1101716E+04)
number of electron 1918.3233264 magnetization
augmentation part 730.0321866 magnetization
Broyden mixing:
rms(total) = 0.10724E+02 rms(broyden)= 0.10654E+02
rms(prec ) = 0.21016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1079
1.3506 0.7411 0.3186 0.1761 0.1150 0.0015 0.0006 0.0006 0.0005 0.0005
0.0000 0.0932 0.0730 0.0730 0.0865 0.0208 0.0411 0.0411 0.0808 0.0747
0.0740 0.0688 0.0688 0.0678 0.0654 0.0654 0.0321 0.0335 0.0420 0.0420
0.0549 0.0549 0.0382 0.0401 0.0417 0.0498 0.0450 0.0464 0.0468 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122377.90354343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2973.35301676
PAW double counting = 188143.89479033 -194469.47563395
entropy T*S EENTRO = -0.93596666
eigenvalues EBANDS = -55189.90383109
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67313.00497039 eV
energy without entropy = -67312.06900372 energy(sigma->0) = -67312.69298150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.2911224E+08 (-0.2956153E+04)
number of electron 1854.1960268 magnetization
augmentation part 620.9935465 magnetization
Broyden mixing:
rms(total) = 0.23336E+02 rms(broyden)= 0.23301E+02
rms(prec ) = 0.41871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1057
1.3666 0.7377 0.3187 0.1759 0.1152 0.0015 0.0024 0.0024 0.0018 0.0003
0.0003 0.0000 0.0932 0.0730 0.0730 0.0865 0.0209 0.0408 0.0408 0.0808
0.0747 0.0739 0.0688 0.0688 0.0679 0.0654 0.0654 0.0325 0.0332 0.0420
0.0420 0.0549 0.0549 0.0382 0.0401 0.0417 0.0498 0.0450 0.0464 0.0468
0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122380.91688983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2735.67695312
PAW double counting = 188127.66057108 -194452.66628401
entropy T*S EENTRO = -0.86028008
eigenvalues EBANDS = -29167194.02176560
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29179557.16149767 eV
energy without entropy =-29179556.30121759 energy(sigma->0) =-29179556.87473764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 5960
total energy-change (2. order) : 0.2848736E+08 (-0.1225488E+06)
number of electron 1835.0760232 magnetization
augmentation part 569.6755069 magnetization
Broyden mixing:
rms(total) = 0.33786E+02 rms(broyden)= 0.33781E+02
rms(prec ) = 0.55448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1031
1.3664 0.7381 0.3186 0.1757 0.1157 0.0932 0.0865 0.0730 0.0730 0.0015
0.0021 0.0021 0.0004 0.0011 0.0000 0.0003 0.0003 0.0808 0.0408 0.0408
0.0207 0.0747 0.0740 0.0688 0.0688 0.0678 0.0654 0.0654 0.0325 0.0332
0.0420 0.0420 0.0549 0.0549 0.0382 0.0401 0.0417 0.0498 0.0450 0.0464
0.0468 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122381.18952902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2514.46611355
PAW double counting = 188130.91249539 -194455.67380769
entropy T*S EENTRO = -0.91485216
eigenvalues EBANDS = -679617.43774361
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -692201.87112590 eV
energy without entropy = -692200.95627373 energy(sigma->0) = -692201.56617517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.3664955E+06 (-0.1523240E+05)
number of electron 1746.2059458 magnetization
augmentation part 494.6298843 magnetization
Broyden mixing:
rms(total) = 0.36601E+02 rms(broyden)= 0.36564E+02
rms(prec ) = 0.63532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1010
1.3755 0.7384 0.3188 0.1760 0.1157 0.0932 0.0865 0.0729 0.0729 0.0020
0.0027 0.0027 0.0007 0.0004 0.0004 0.0003 0.0000 0.0000 0.0400 0.0400
0.0204 0.0808 0.0749 0.0738 0.0692 0.0692 0.0682 0.0651 0.0651 0.0320
0.0336 0.0424 0.0424 0.0548 0.0548 0.0384 0.0402 0.0416 0.0497 0.0450
0.0464 0.0468 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122381.18902539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2450.71881358
PAW double counting = 188130.59586567 -194455.11227193
entropy T*S EENTRO = -0.07888235
eigenvalues EBANDS = -313059.24839345
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325706.34769621 eV
energy without entropy = -325706.26881386 energy(sigma->0) = -325706.32140210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) :-0.1359094E+06 (-0.2813392E+06)
number of electron 1667.9301276 magnetization
augmentation part 470.8972331 magnetization
Broyden mixing:
rms(total) = 0.35817E+02 rms(broyden)= 0.35788E+02
rms(prec ) = 0.64002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0987
1.3750 0.7383 0.3188 0.1760 0.1156 0.0932 0.0865 0.0729 0.0729 0.0808
0.0400 0.0400 0.0204 0.0020 0.0027 0.0027 0.0008 0.0004 0.0004 0.0003
0.0001 0.0000 0.0000 0.0749 0.0738 0.0691 0.0691 0.0682 0.0651 0.0651
0.0320 0.0336 0.0425 0.0425 0.0548 0.0548 0.0385 0.0401 0.0417 0.0497
0.0450 0.0477 0.0469 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -122381.25316172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2163.28649961
PAW double counting = 188131.51846692 -194455.88182336
entropy T*S EENTRO = 0.11269378
eigenvalues EBANDS = -448681.50531914
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461615.75644626 eV
energy without entropy = -461615.86914003 energy(sigma->0) = -461615.79401085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) :-0.5314187E+08 (-0.1205836E+08)
number of electron 1678.3935198 magnetization
augmentation part 486.6756797 magnetization
Broyden mixing:
rms(total) = 0.35374E+02 rms(broyden)= 0.35373E+02
rms(prec ) = 0.63320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0730
0.7153 0.5640 0.1630 0.0948 0.0898 0.0848 0.0766 0.0766 0.0764 0.0764
0.0715 0.0415 0.0415 0.0680 0.0660 0.0602 0.0328 0.0328 0.0388 0.0407
0.0407 0.0537 0.0537 0.0504 0.0453 0.0471 0.0471 0.0478 0.0147 0.0017
0.0021 0.0021 0.0005 0.0006 0.0006 0.0007 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 = -122381.18527591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1925.31704291
PAW double counting = 188131.94886191 -194456.24626711
entropy T*S EENTRO = 0.00290752
eigenvalues EBANDS = -53590317.49812791
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53603489.69466094 eV
energy without entropy =-53603489.69756845 energy(sigma->0) =-53603489.69563011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) :-0.5192416E+08 (-0.1048437E+09)
number of electron 1629.8849619 magnetization
augmentation part 504.0950159 magnetization
Broyden mixing:
rms(total) = 0.29720E+02 rms(broyden)= 0.29707E+02
rms(prec ) = 0.54794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0713
0.7158 0.5640 0.1630 0.0948 0.0897 0.0767 0.0767 0.0848 0.0764 0.0764
0.0715 0.0414 0.0414 0.0680 0.0661 0.0602 0.0329 0.0329 0.0388 0.0406
0.0406 0.0537 0.0537 0.0504 0.0453 0.0471 0.0471 0.0478 0.0148 0.0024
0.0024 0.0014 0.0014 0.0013 0.0004 0.0004 0.0004 0.0003 0.0003 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 = -122381.12721155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1956.11592422
PAW double counting = 188134.50392813 -194458.83838195
entropy T*S EENTRO = -0.11220198
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 : 5296
total energy-change (2. order) :-0.5242654E+09 (-0.6286854E+09)
number of electron 1684.6214383 magnetization
augmentation part 520.4055768 magnetization
Broyden mixing:
rms(total) = 0.31082E+02 rms(broyden)= 0.31065E+02
rms(prec ) = 0.57067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0696
0.7152 0.5623 0.1630 0.0948 0.0897 0.0848 0.0766 0.0766 0.0764 0.0764
0.0715 0.0413 0.0413 0.0680 0.0661 0.0147 0.0602 0.0329 0.0329 0.0388
0.0407 0.0407 0.0537 0.0537 0.0504 0.0453 0.0478 0.0471 0.0471 0.0025
0.0025 0.0022 0.0022 0.0017 0.0011 0.0004 0.0004 0.0003 0.0003 0.0003
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 = -122378.74432168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96099572
PAW double counting = 188091.26545327 -194414.87009221
entropy T*S EENTRO = -0.21401319
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 : 5096
total energy-change (2. order) : 0.6055228E+09 (-0.2376303E+08)
number of electron 1687.9823651 magnetization
augmentation part 493.2072921 magnetization
Broyden mixing:
rms(total) = 0.33915E+02 rms(broyden)= 0.33915E+02
rms(prec ) = 0.62805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0681
0.7159 0.5624 0.1629 0.0949 0.0898 0.0848 0.0767 0.0767 0.0764 0.0764
0.0716 0.0413 0.0413 0.0680 0.0661 0.0602 0.0328 0.0328 0.0388 0.0407
0.0407 0.0537 0.0537 0.0504 0.0453 0.0471 0.0471 0.0478 0.0146 0.0024
0.0024 0.0026 0.0026 0.0021 0.0011 0.0004 0.0004 0.0003 0.0003 0.0003
0.0003 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 = -122378.76429028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1974.44207759
PAW double counting = 188091.58510241 -194415.25746919
entropy T*S EENTRO = -0.14998296
eigenvalues EBANDS = -24257160.10572033
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24270280.28408511 eV
energy without entropy =-24270280.13410215 energy(sigma->0) =-24270280.23409079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 5320
total energy-change (2. order) :-0.1255593E+09 (-0.1481106E+09)
number of electron 1653.9776062 magnetization
augmentation part 475.7503840 magnetization
Broyden mixing:
rms(total) = 0.34047E+02 rms(broyden)= 0.34041E+02
rms(prec ) = 0.63140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0665
0.7160 0.5624 0.1628 0.0948 0.0897 0.0767 0.0767 0.0848 0.0764 0.0764
0.0418 0.0418 0.0716 0.0680 0.0661 0.0602 0.0324 0.0324 0.0388 0.0408
0.0408 0.0537 0.0537 0.0504 0.0453 0.0471 0.0471 0.0478 0.0145 0.0024
0.0024 0.0026 0.0026 0.0021 0.0008 0.0005 0.0005 0.0003 0.0003 0.0004
0.0004 0.0003 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 = -122379.21907765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1984.65244691
PAW double counting = 188092.79877791 -194416.60421596
entropy T*S EENTRO = 0.14606248
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 : 5152
total energy-change (2. order) :-0.3151379E+09 (-0.4643876E+09)
number of electron 1658.0294658 magnetization
augmentation part 481.3619318 magnetization
Broyden mixing:
rms(total) = 0.33201E+02 rms(broyden)= 0.33201E+02
rms(prec ) = 0.62363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0509
0.5608 0.2104 0.1222 0.0904 0.0818 0.0282 0.0282 0.0753 0.0721 0.0577
0.0577 0.0660 0.0633 0.0633 0.0305 0.0385 0.0404 0.0404 0.0549 0.0439
0.0479 0.0479 0.0503 0.0484 0.0022 0.0022 0.0024 0.0024 0.0009 0.0009
0.0009 0.0009 0.0004 0.0004 0.0005 0.0003 0.0001 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 = -122379.23564104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1884.40748727
PAW double counting = 188092.84282277 -194416.61819984
entropy T*S EENTRO = 0.17429877
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 : 5072
total energy-change (2. order) : 0.3859001E+09 (-0.7847385E+08)
number of electron 1643.9270804 magnetization
augmentation part 480.8397938 magnetization
Broyden mixing:
rms(total) = 0.32595E+02 rms(broyden)= 0.32594E+02
rms(prec ) = 0.61588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0497
0.5608 0.2104 0.1223 0.0904 0.0818 0.0281 0.0281 0.0754 0.0721 0.0577
0.0577 0.0660 0.0634 0.0634 0.0306 0.0382 0.0408 0.0408 0.0549 0.0438
0.0478 0.0478 0.0503 0.0484 0.0022 0.0022 0.0024 0.0024 0.0014 0.0014
0.0009 0.0009 0.0003 0.0003 0.0004 0.0004 0.0000 0.0000 0.0002 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 = -122379.41943252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1896.16886526
PAW double counting = 188084.81838181 -194408.58307840
entropy T*S EENTRO = 0.08334618
eigenvalues EBANDS = -79054101.74753188
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79067300.71325189 eV
energy without entropy =-79067300.79659806 energy(sigma->0) =-79067300.74103394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) :-0.1010632E+10 (-0.1088871E+10)
number of electron 1663.2147950 magnetization
augmentation part 481.1313294 magnetization
Broyden mixing:
rms(total) = 0.32877E+02 rms(broyden)= 0.32875E+02
rms(prec ) = 0.62592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0485
0.5610 0.2103 0.1223 0.0904 0.0818 0.0281 0.0281 0.0754 0.0722 0.0572
0.0572 0.0660 0.0634 0.0634 0.0306 0.0381 0.0410 0.0410 0.0548 0.0438
0.0482 0.0482 0.0484 0.0501 0.0022 0.0022 0.0024 0.0024 0.0020 0.0020
0.0008 0.0008 0.0005 0.0005 0.0005 0.0005 0.0004 0.0003 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 = -122379.20508935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1855.34322209
PAW double counting = 188078.78077168 -194402.43217377
entropy T*S EENTRO = 0.15654905
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 : 5096
total energy-change (2. order) : 0.1027755E+10 (-0.6119689E+08)
number of electron 1632.0338875 magnetization
augmentation part 476.3832132 magnetization
Broyden mixing:
rms(total) = 0.31938E+02 rms(broyden)= 0.31933E+02
rms(prec ) = 0.61142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0474
0.5610 0.2104 0.1222 0.0904 0.0818 0.0280 0.0280 0.0753 0.0722 0.0573
0.0573 0.0660 0.0633 0.0633 0.0306 0.0379 0.0411 0.0411 0.0548 0.0438
0.0482 0.0482 0.0484 0.0501 0.0021 0.0021 0.0019 0.0019 0.0015 0.0015
0.0014 0.0014 0.0009 0.0008 0.0008 0.0004 0.0004 0.0003 0.0004 0.0003
0.0003 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 = -122379.18372601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1911.35927067
PAW double counting = 188078.56719135 -194402.23306378
entropy T*S EENTRO = 0.15600532
eigenvalues EBANDS = -61930971.06847820
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61944154.43660298 eV
energy without entropy =-61944154.59260830 energy(sigma->0) =-61944154.48860475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.6518754E+08 (-0.1242924E+09)
number of electron 1657.3712687 magnetization
augmentation part 488.9646112 magnetization
Broyden mixing:
rms(total) = 0.31360E+02 rms(broyden)= 0.31357E+02
rms(prec ) = 0.60799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0464
0.5603 0.2105 0.1222 0.0904 0.0819 0.0280 0.0280 0.0753 0.0722 0.0572
0.0572 0.0660 0.0633 0.0633 0.0306 0.0379 0.0411 0.0411 0.0548 0.0438
0.0482 0.0482 0.0484 0.0500 0.0024 0.0024 0.0021 0.0021 0.0018 0.0018
0.0011 0.0011 0.0009 0.0009 0.0005 0.0004 0.0004 0.0005 0.0005 0.0002
0.0004 0.0003 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 = -122379.17461799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31436597
PAW double counting = 188075.40064416 -194398.99017091
entropy T*S EENTRO = 0.05769695
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 : 5216
total energy-change (2. order) :-0.8162576E+08 (-0.2072090E+09)
number of electron 1667.6707025 magnetization
augmentation part 485.9690858 magnetization
Broyden mixing:
rms(total) = 0.31676E+02 rms(broyden)= 0.31676E+02
rms(prec ) = 0.61650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0356
0.3880 0.1185 0.0844 0.0825 0.0744 0.0324 0.0324 0.0684 0.0374 0.0374
0.0303 0.0640 0.0605 0.0537 0.0537 0.0402 0.0499 0.0451 0.0472 0.0024
0.0024 0.0022 0.0022 0.0018 0.0018 0.0013 0.0013 0.0010 0.0010 0.0005
0.0008 0.0007 0.0003 0.0003 0.0004 0.0004 0.0003 0.0000 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 = -122379.18613924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1894.35698725
PAW double counting = 188061.37639672 -194385.25121823
entropy T*S EENTRO = 0.00762098
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 : 5272
total energy-change (2. order) : 0.1006172E+09 (-0.1056711E+09)
number of electron 1668.4780956 magnetization
augmentation part 484.8480347 magnetization
Broyden mixing:
rms(total) = 0.32368E+02 rms(broyden)= 0.32368E+02
rms(prec ) = 0.62179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0348
0.3885 0.1184 0.0844 0.0825 0.0744 0.0324 0.0324 0.0684 0.0374 0.0374
0.0303 0.0640 0.0606 0.0537 0.0537 0.0402 0.0499 0.0451 0.0472 0.0024
0.0024 0.0021 0.0021 0.0023 0.0023 0.0020 0.0020 0.0012 0.0013 0.0013
0.0008 0.0004 0.0004 0.0007 0.0007 0.0003 0.0003 0.0004 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 = -122379.85455019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1924.58732206
PAW double counting = 188049.49607645 -194373.36863803
entropy T*S EENTRO = 0.00572235
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 : 5552
total energy-change (2. order) :-0.1742668E+08 (-0.1242291E+09)
number of electron 1655.9002870 magnetization
augmentation part 478.5947187 magnetization
Broyden mixing:
rms(total) = 0.31641E+02 rms(broyden)= 0.31640E+02
rms(prec ) = 0.61889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0341
0.3887 0.1184 0.0844 0.0825 0.0744 0.0324 0.0324 0.0684 0.0374 0.0374
0.0303 0.0641 0.0605 0.0537 0.0537 0.0402 0.0499 0.0451 0.0472 0.0028
0.0028 0.0023 0.0023 0.0023 0.0023 0.0028 0.0028 0.0024 0.0024 0.0012
0.0011 0.0004 0.0004 0.0004 0.0005 0.0005 0.0006 0.0004 0.0004 0.0000
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 = -122379.76601498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1926.99296203
PAW double counting = 188047.55367795 -194371.41339674
entropy T*S EENTRO = 0.10722470
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 : 5128
total energy-change (2. order) :-0.2717666E+08 (-0.1519593E+09)
number of electron 1659.7302908 magnetization
augmentation part 473.6313668 magnetization
Broyden mixing:
rms(total) = 0.32128E+02 rms(broyden)= 0.32128E+02
rms(prec ) = 0.63400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0334
0.3895 0.1183 0.0844 0.0825 0.0744 0.0324 0.0324 0.0684 0.0641 0.0374
0.0374 0.0303 0.0605 0.0538 0.0538 0.0402 0.0499 0.0451 0.0472 0.0030
0.0030 0.0030 0.0030 0.0026 0.0026 0.0024 0.0024 0.0026 0.0026 0.0013
0.0013 0.0011 0.0004 0.0004 0.0004 0.0006 0.0006 0.0005 0.0005 0.0003
0.0000 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 = -122379.56945335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1890.20079189
PAW double counting = 188046.68330482 -194370.52000630
entropy T*S EENTRO = 0.20425231
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 : 5224
total energy-change (2. order) : 0.8235761E+08 (-0.6948508E+08)
number of electron 1651.0490882 magnetization
augmentation part 474.1812612 magnetization
Broyden mixing:
rms(total) = 0.31633E+02 rms(broyden)= 0.31633E+02
rms(prec ) = 0.62409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0327
0.3893 0.1183 0.0841 0.0825 0.0744 0.0324 0.0324 0.0683 0.0641 0.0374
0.0374 0.0304 0.0606 0.0536 0.0536 0.0401 0.0499 0.0451 0.0471 0.0031
0.0031 0.0031 0.0031 0.0030 0.0030 0.0026 0.0026 0.0026 0.0026 0.0016
0.0016 0.0011 0.0008 0.0008 0.0006 0.0006 0.0003 0.0004 0.0004 0.0004
0.0003 0.0000 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 = -122379.60864091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1901.39546294
PAW double counting = 188046.23649228 -194370.07204150
entropy T*S EENTRO = 0.26085767
eigenvalues EBANDS = -70372781.97781855
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70385975.79949041 eV
energy without entropy =-70385976.06034808 energy(sigma->0) =-70385975.88644296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 5240
total energy-change (2. order) :-0.1722343E+09 (-0.2418883E+09)
number of electron 1648.6760084 magnetization
augmentation part 480.7804976 magnetization
Broyden mixing:
rms(total) = 0.30766E+02 rms(broyden)= 0.30766E+02
rms(prec ) = 0.60877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0215
0.1358 0.0839 0.0750 0.0736 0.0600 0.0585 0.0585 0.0547 0.0480 0.0455
0.0305 0.0305 0.0371 0.0305 0.0031 0.0031 0.0031 0.0031 0.0032 0.0032
0.0028 0.0028 0.0024 0.0024 0.0022 0.0016 0.0016 0.0009 0.0004 0.0004
0.0004 0.0006 0.0006 0.0006 0.0001 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 = -122379.59378009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1876.10501606
PAW double counting = 188046.13910474 -194369.97449639
entropy T*S EENTRO = 0.16715181
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 : 6144
total energy-change (2. order) : 0.1482436E+08 (-0.2269838E+09)
number of electron 1653.3764121 magnetization
augmentation part 484.5692138 magnetization
Broyden mixing:
rms(total) = 0.30365E+02 rms(broyden)= 0.30365E+02
rms(prec ) = 0.60427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0211
0.1360 0.0840 0.0750 0.0736 0.0600 0.0586 0.0586 0.0547 0.0480 0.0456
0.0371 0.0305 0.0305 0.0306 0.0032 0.0032 0.0032 0.0032 0.0033 0.0033
0.0027 0.0027 0.0025 0.0025 0.0024 0.0017 0.0017 0.0013 0.0005 0.0005
0.0004 0.0004 0.0002 0.0006 0.0006 0.0003 0.0003 0.0004 0.0004 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 = -122379.33074084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1869.18709647
PAW double counting = 188036.12016226 -194359.82112316
entropy T*S EENTRO = 0.11226076
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 : 5544
total energy-change (2. order) :-0.2001774E+09 (-0.4226143E+09)
number of electron 1689.0762951 magnetization
augmentation part 490.6508402 magnetization
Broyden mixing:
rms(total) = 0.32096E+02 rms(broyden)= 0.32089E+02
rms(prec ) = 0.62532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.1361 0.0838 0.0751 0.0736 0.0599 0.0586 0.0586 0.0547 0.0480 0.0456
0.0371 0.0304 0.0304 0.0306 0.0033 0.0033 0.0033 0.0033 0.0032 0.0032
0.0026 0.0026 0.0024 0.0024 0.0023 0.0018 0.0018 0.0017 0.0017 0.0015
0.0007 0.0007 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 = -122379.06918680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1882.78528302
PAW double counting = 188028.86745068 -194352.59714985
entropy T*S EENTRO = -0.00756751
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 : 5288
total energy-change (2. order) : 0.2732878E+09 (-0.1535354E+09)
number of electron 1673.3246927 magnetization
augmentation part 493.4966464 magnetization
Broyden mixing:
rms(total) = 0.29756E+02 rms(broyden)= 0.29755E+02
rms(prec ) = 0.59611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0202
0.1366 0.0838 0.0751 0.0736 0.0600 0.0586 0.0586 0.0547 0.0479 0.0456
0.0304 0.0304 0.0371 0.0306 0.0032 0.0032 0.0033 0.0033 0.0033 0.0033
0.0028 0.0028 0.0026 0.0026 0.0024 0.0021 0.0021 0.0017 0.0017 0.0009
0.0007 0.0006 0.0006 0.0004 0.0004 0.0003 0.0003 0.0004 0.0003 0.0001
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 = -122379.07431415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1988.07320388
PAW double counting = 188028.67712015 -194352.41596857
entropy T*S EENTRO = -0.07440134
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 : 5048
total energy-change (2. order) : 0.1332243E+09 (-0.1814776E+08)
number of electron 1646.0852965 magnetization
augmentation part 475.3451970 magnetization
Broyden mixing:
rms(total) = 0.31010E+02 rms(broyden)= 0.31006E+02
rms(prec ) = 0.61707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0199
0.1367 0.0838 0.0751 0.0736 0.0599 0.0587 0.0587 0.0547 0.0479 0.0455
0.0304 0.0304 0.0371 0.0306 0.0034 0.0034 0.0033 0.0033 0.0034 0.0034
0.0028 0.0027 0.0027 0.0030 0.0030 0.0025 0.0024 0.0024 0.0019 0.0019
0.0008 0.0008 0.0006 0.0004 0.0004 0.0004 0.0004 0.0003 0.0003 0.0003
0.0004 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 = -122378.92176984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1941.21306691
PAW double counting = 188030.33943940 -194354.09674937
entropy T*S EENTRO = 0.09806260
eigenvalues EBANDS = -21448151.14860204
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21461304.55035470 eV
energy without entropy =-21461304.64841729 energy(sigma->0) =-21461304.58304223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) :-0.1439649E+09 (-0.1643431E+09)
number of electron 1647.7523901 magnetization
augmentation part 464.1941569 magnetization
Broyden mixing:
rms(total) = 0.32003E+02 rms(broyden)= 0.32003E+02
rms(prec ) = 0.64235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0140
0.1045 0.0729 0.0713 0.0564 0.0518 0.0480 0.0416 0.0331 0.0253 0.0034
0.0034 0.0034 0.0032 0.0032 0.0034 0.0034 0.0034 0.0034 0.0031 0.0031
0.0027 0.0027 0.0025 0.0017 0.0017 0.0015 0.0010 0.0010 0.0008 0.0008
0.0004 0.0004 0.0003 0.0004 0.0003 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 = -122379.12057991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1861.71623116
PAW double counting = 188026.80761433 -194350.37178542
entropy T*S EENTRO = 0.38234095
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 : 5336
total energy-change (2. order) : 0.1146114E+09 (-0.4911376E+08)
number of electron 1650.0214641 magnetization
augmentation part 474.7768814 magnetization
Broyden mixing:
rms(total) = 0.31151E+02 rms(broyden)= 0.31151E+02
rms(prec ) = 0.62341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0138
0.1043 0.0729 0.0713 0.0564 0.0517 0.0480 0.0416 0.0331 0.0253 0.0036
0.0036 0.0035 0.0035 0.0040 0.0040 0.0035 0.0035 0.0035 0.0035 0.0028
0.0028 0.0028 0.0028 0.0030 0.0030 0.0023 0.0014 0.0010 0.0004 0.0004
0.0004 0.0006 0.0006 0.0004 0.0004 0.0003 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 = -122378.72431819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1866.51551968
PAW double counting = 188021.03777754 -194344.47988136
entropy T*S EENTRO = 0.25136242
eigenvalues EBANDS = -50801595.69025397
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50814823.12359622 eV
energy without entropy =-50814823.37495864 energy(sigma->0) =-50814823.20738369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.1163079E+09 (-0.1638640E+09)
number of electron 1670.2387220 magnetization
augmentation part 476.9151024 magnetization
Broyden mixing:
rms(total) = 0.31431E+02 rms(broyden)= 0.31429E+02
rms(prec ) = 0.63210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0136
0.1037 0.0729 0.0713 0.0564 0.0517 0.0480 0.0416 0.0331 0.0253 0.0039
0.0039 0.0036 0.0036 0.0036 0.0036 0.0034 0.0040 0.0040 0.0033 0.0033
0.0030 0.0030 0.0029 0.0029 0.0029 0.0029 0.0017 0.0017 0.0012 0.0006
0.0006 0.0006 0.0004 0.0004 0.0003 0.0004 0.0003 0.0003 0.0001 0.0000
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 = -122378.77300961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1873.04037230
PAW double counting = 188020.75400480 -194344.19256296
entropy T*S EENTRO = 0.20878071
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 : 5320
total energy-change (2. order) : 0.2888052E+08 (-0.1368410E+09)
number of electron 1659.7330972 magnetization
augmentation part 490.9034451 magnetization
Broyden mixing:
rms(total) = 0.29568E+02 rms(broyden)= 0.29567E+02
rms(prec ) = 0.59412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0134
0.1027 0.0728 0.0714 0.0563 0.0517 0.0480 0.0416 0.0331 0.0253 0.0049
0.0049 0.0049 0.0049 0.0051 0.0043 0.0043 0.0033 0.0033 0.0033 0.0033
0.0031 0.0031 0.0029 0.0031 0.0027 0.0023 0.0023 0.0017 0.0017 0.0013
0.0006 0.0006 0.0004 0.0004 0.0004 0.0006 0.0004 0.0003 0.0003 0.0001
0.0000 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 = -122378.99930454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1932.07774308
PAW double counting = 188024.00619518 -194347.63295672
entropy T*S EENTRO = -0.02469487
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 : 5256
total energy-change (2. order) :-0.5508883E+08 (-0.1925917E+09)
number of electron 1660.0858668 magnetization
augmentation part 485.8751588 magnetization
Broyden mixing:
rms(total) = 0.30259E+02 rms(broyden)= 0.30259E+02
rms(prec ) = 0.60470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0131
0.1028 0.0728 0.0714 0.0563 0.0518 0.0480 0.0416 0.0331 0.0253 0.0061
0.0052 0.0052 0.0046 0.0046 0.0044 0.0044 0.0033 0.0033 0.0033 0.0033
0.0026 0.0026 0.0023 0.0023 0.0028 0.0028 0.0022 0.0022 0.0014 0.0013
0.0010 0.0006 0.0007 0.0007 0.0004 0.0004 0.0003 0.0003 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 = -122378.67825210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1901.24110765
PAW double counting = 188021.56503793 -194345.25266091
entropy T*S EENTRO = 0.07260615
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 : 5320
total energy-change (2. order) :-0.4247465E+08 (-0.2345640E+09)
number of electron 1665.5889925 magnetization
augmentation part 484.8517478 magnetization
Broyden mixing:
rms(total) = 0.30230E+02 rms(broyden)= 0.30230E+02
rms(prec ) = 0.60929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0070
0.0644 0.0507 0.0429 0.0361 0.0063 0.0058 0.0058 0.0044 0.0044 0.0042
0.0042 0.0037 0.0037 0.0033 0.0033 0.0035 0.0035 0.0031 0.0031 0.0031
0.0031 0.0029 0.0029 0.0017 0.0017 0.0019 0.0011 0.0004 0.0004 0.0004
0.0006 0.0006 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 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 = -122378.61542083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1902.24605032
PAW double counting = 188025.71840400 -194349.48933911
entropy T*S EENTRO = 0.10047794
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 : 5416
total energy-change (2. order) : 0.1455398E+09 (-0.8954252E+08)
number of electron 1647.6613839 magnetization
augmentation part 483.7308372 magnetization
Broyden mixing:
rms(total) = 0.29856E+02 rms(broyden)= 0.29854E+02
rms(prec ) = 0.59775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0070
0.0644 0.0507 0.0429 0.0361 0.0068 0.0059 0.0059 0.0050 0.0050 0.0044
0.0044 0.0044 0.0044 0.0033 0.0033 0.0034 0.0034 0.0032 0.0032 0.0032
0.0032 0.0029 0.0029 0.0030 0.0017 0.0017 0.0020 0.0012 0.0004 0.0004
0.0004 0.0006 0.0006 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 = -122378.57471869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1918.36759075
PAW double counting = 188027.31160738 -194351.16398538
entropy T*S EENTRO = 0.06343656
eigenvalues EBANDS = -90252714.38942952
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90265890.41930124 eV
energy without entropy =-90265890.48273781 energy(sigma->0) =-90265890.44044676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) :-0.2842207E+09 (-0.3737748E+09)
number of electron 1658.8983196 magnetization
augmentation part 473.9884721 magnetization
Broyden mixing:
rms(total) = 0.31070E+02 rms(broyden)= 0.31069E+02
rms(prec ) = 0.62945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0071
0.0644 0.0507 0.0429 0.0362 0.0067 0.0067 0.0058 0.0058 0.0056 0.0056
0.0050 0.0050 0.0042 0.0038 0.0038 0.0041 0.0041 0.0034 0.0034 0.0034
0.0034 0.0032 0.0032 0.0027 0.0027 0.0017 0.0017 0.0020 0.0013 0.0004
0.0004 0.0004 0.0006 0.0005 0.0005 0.0001 0.0001 0.0000 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 = -122378.24812622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1866.13524703
PAW double counting = 188028.92334196 -194352.73343816
entropy T*S EENTRO = 0.21904821
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 : 5192
total energy-change (2. order) : 0.1503569E+09 (-0.2232554E+09)
number of electron 1656.5623453 magnetization
augmentation part 470.8999272 magnetization
Broyden mixing:
rms(total) = 0.31284E+02 rms(broyden)= 0.31284E+02
rms(prec ) = 0.63108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0069
0.0645 0.0507 0.0429 0.0362 0.0082 0.0082 0.0075 0.0075 0.0052 0.0052
0.0041 0.0041 0.0034 0.0034 0.0031 0.0029 0.0029 0.0033 0.0033 0.0034
0.0034 0.0035 0.0028 0.0028 0.0029 0.0017 0.0017 0.0019 0.0010 0.0010
0.0008 0.0008 0.0008 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0004
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 = -122378.36337949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1898.79597330
PAW double counting = 188028.25503937 -194352.15550172
entropy T*S EENTRO = 0.29369198
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 : 5288
total energy-change (2. order) : 0.1060396E+09 (-0.1169990E+09)
number of electron 1658.7232774 magnetization
augmentation part 475.1408161 magnetization
Broyden mixing:
rms(total) = 0.31216E+02 rms(broyden)= 0.31216E+02
rms(prec ) = 0.62719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0068
0.0645 0.0507 0.0429 0.0362 0.0081 0.0081 0.0075 0.0075 0.0051 0.0051
0.0033 0.0033 0.0033 0.0041 0.0041 0.0036 0.0036 0.0035 0.0035 0.0034
0.0034 0.0034 0.0030 0.0027 0.0027 0.0017 0.0017 0.0020 0.0014 0.0010
0.0010 0.0007 0.0006 0.0006 0.0003 0.0004 0.0004 0.0001 0.0004 0.0002
0.0002 0.0003 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 = -122378.35284802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1891.98786306
PAW double counting = 188028.05734570 -194351.94653171
entropy T*S EENTRO = 0.28686109
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 : 5208
total energy-change (2. order) :-0.8113888E+08 (-0.1980925E+09)
number of electron 1662.8828697 magnetization
augmentation part 471.8736996 magnetization
Broyden mixing:
rms(total) = 0.31470E+02 rms(broyden)= 0.31470E+02
rms(prec ) = 0.63578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0026
0.0077 0.0077 0.0075 0.0075 0.0054 0.0054 0.0040 0.0040 0.0032 0.0032
0.0033 0.0033 0.0035 0.0035 0.0035 0.0035 0.0034 0.0034 0.0033 0.0026
0.0021 0.0021 0.0017 0.0017 0.0019 0.0012 0.0006 0.0006 0.0008 0.0004
0.0004 0.0006 0.0004 0.0004 0.0004 0.0003 0.0001 0.0000 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 = -122378.35443751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1898.26811383
PAW double counting = 188028.32102314 -194352.20415763
entropy T*S EENTRO = 0.25031850
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 : 5680
total energy-change (2. order) :-0.6212312E+08 (-0.2602288E+09)
number of electron 1672.9334561 magnetization
augmentation part 484.0994290 magnetization
Broyden mixing:
rms(total) = 0.31363E+02 rms(broyden)= 0.31362E+02
rms(prec ) = 0.61866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0031
0.0219 0.0076 0.0076 0.0075 0.0075 0.0054 0.0054 0.0038 0.0038 0.0032
0.0032 0.0033 0.0033 0.0036 0.0036 0.0035 0.0035 0.0034 0.0034 0.0033
0.0026 0.0020 0.0020 0.0017 0.0017 0.0019 0.0012 0.0006 0.0006 0.0008
0.0003 0.0003 0.0006 0.0004 0.0004 0.0004 0.0004 0.0001 0.0000 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 = -122376.86852293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1910.55608113
PAW double counting = 188095.62964384 -194422.97710520
entropy T*S EENTRO = 0.16669936
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 : 6032
total energy-change (2. order) : 0.7629248E+08 (-0.1814599E+09)
number of electron 1693.0109973 magnetization
augmentation part 484.6289716 magnetization
Broyden mixing:
rms(total) = 0.31585E+02 rms(broyden)= 0.31583E+02
rms(prec ) = 0.63460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0036
0.0233 0.0233 0.0073 0.0073 0.0074 0.0074 0.0054 0.0054 0.0038 0.0038
0.0034 0.0034 0.0033 0.0033 0.0036 0.0036 0.0035 0.0035 0.0035 0.0035
0.0032 0.0026 0.0017 0.0017 0.0020 0.0020 0.0018 0.0006 0.0006 0.0010
0.0010 0.0003 0.0003 0.0004 0.0004 0.0006 0.0003 0.0003 0.0001 0.0000
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 = -122377.34707450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1940.03576335
PAW double counting = 188084.06011663 -194411.22737984
entropy T*S EENTRO = 0.05471196
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 : 5320
total energy-change (2. order) :-0.1518457E+09 (-0.3357918E+09)
number of electron 1673.7391366 magnetization
augmentation part 491.2328151 magnetization
Broyden mixing:
rms(total) = 0.30041E+02 rms(broyden)= 0.30039E+02
rms(prec ) = 0.59816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0037
0.0235 0.0235 0.0076 0.0076 0.0076 0.0076 0.0085 0.0054 0.0054 0.0038
0.0038 0.0030 0.0030 0.0033 0.0033 0.0037 0.0037 0.0034 0.0034 0.0034
0.0034 0.0033 0.0028 0.0018 0.0018 0.0019 0.0019 0.0018 0.0010 0.0010
0.0006 0.0006 0.0007 0.0004 0.0004 0.0003 0.0003 0.0004 0.0003 0.0001
0.0000 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 = -122377.82853065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1999.90182593
PAW double counting = 188100.66712267 -194428.19710765
entropy T*S EENTRO = -0.02890886
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 : 5192
total energy-change (2. order) : 0.7002626E+08 (-0.2663083E+09)
number of electron 1667.4111319 magnetization
augmentation part 484.7105389 magnetization
Broyden mixing:
rms(total) = 0.29999E+02 rms(broyden)= 0.29999E+02
rms(prec ) = 0.60861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0045
0.0333 0.0333 0.0193 0.0078 0.0078 0.0076 0.0076 0.0083 0.0053 0.0053
0.0037 0.0037 0.0031 0.0031 0.0034 0.0034 0.0037 0.0037 0.0034 0.0034
0.0034 0.0034 0.0033 0.0026 0.0017 0.0017 0.0019 0.0019 0.0019 0.0009
0.0009 0.0006 0.0006 0.0006 0.0003 0.0003 0.0004 0.0004 0.0004 0.0003
0.0001 0.0000 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 = -122377.60605768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1942.47130655
PAW double counting = 188103.62303288 -194431.22829697
entropy T*S EENTRO = 0.00310268
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 : 5912
total energy-change (2. order) : 0.2062751E+09 (-0.5962365E+08)
number of electron 1644.5442332 magnetization
augmentation part 469.4830990 magnetization
Broyden mixing:
rms(total) = 0.30830E+02 rms(broyden)= 0.30827E+02
rms(prec ) = 0.62551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0057
0.0402 0.0402 0.0238 0.0238 0.0072 0.0072 0.0063 0.0079 0.0070 0.0070
0.0042 0.0051 0.0051 0.0031 0.0038 0.0038 0.0036 0.0036 0.0023 0.0028
0.0028 0.0024 0.0024 0.0027 0.0027 0.0014 0.0010 0.0010 0.0009 0.0009
0.0005 0.0005 0.0007 0.0006 0.0003 0.0003 0.0001 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 = -122375.91667781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1923.80241841
PAW double counting = 188065.66364948 -194393.12806056
entropy T*S EENTRO = 0.24239593
eigenvalues EBANDS = -60590777.56265841
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60603948.93273531 eV
energy without entropy =-60603949.17513125 energy(sigma->0) =-60603949.01353396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 6192
total energy-change (2. order) :-0.1340362E+10 (-0.1400031E+10)
number of electron 1644.4820647 magnetization
augmentation part 490.2794522 magnetization
Broyden mixing:
rms(total) = 0.33640E+02 rms(broyden)= 0.33640E+02
rms(prec ) = 0.59402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0088
0.1317 0.0402 0.0402 0.0237 0.0237 0.0076 0.0081 0.0081 0.0078 0.0060
0.0060 0.0038 0.0048 0.0048 0.0028 0.0038 0.0038 0.0036 0.0036 0.0023
0.0029 0.0029 0.0022 0.0022 0.0026 0.0026 0.0013 0.0013 0.0013 0.0008
0.0008 0.0009 0.0005 0.0005 0.0006 0.0003 0.0003 0.0001 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 = -121636.63330300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1841.33126271
PAW double counting = 193223.39307998 -199511.95517886
entropy T*S EENTRO = 0.01016026
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 6112
total energy-change (2. order) : 0.9636657E+09 (-0.4353844E+09)
number of electron 1657.6576819 magnetization
augmentation part 500.5033028 magnetization
Broyden mixing:
rms(total) = 0.32266E+02 rms(broyden)= 0.32265E+02
rms(prec ) = 0.63784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0151
0.3337 0.0712 0.0402 0.0402 0.0238 0.0238 0.0065 0.0065 0.0070 0.0070
0.0078 0.0055 0.0055 0.0051 0.0051 0.0040 0.0040 0.0026 0.0023 0.0024
0.0024 0.0037 0.0032 0.0032 0.0027 0.0027 0.0027 0.0012 0.0012 0.0014
0.0008 0.0008 0.0005 0.0005 0.0007 0.0006 0.0004 0.0004 0.0001 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 = -121749.95756155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1839.89060029
PAW double counting = 192892.17896991 -199153.99182298
entropy T*S EENTRO = 0.04051175
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 : 5648
total energy-change (2. order) :-0.3241324E+09 (-0.7485707E+09)
number of electron 1693.5204443 magnetization
augmentation part 513.1824776 magnetization
Broyden mixing:
rms(total) = 0.34795E+02 rms(broyden)= 0.34789E+02
rms(prec ) = 0.67891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0226
0.5998 0.1002 0.0403 0.0403 0.0438 0.0237 0.0237 0.0064 0.0064 0.0070
0.0070 0.0079 0.0057 0.0057 0.0051 0.0051 0.0026 0.0040 0.0040 0.0021
0.0039 0.0024 0.0024 0.0031 0.0031 0.0027 0.0027 0.0026 0.0011 0.0011
0.0014 0.0008 0.0008 0.0005 0.0005 0.0007 0.0006 0.0003 0.0003 0.0001
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 = -121734.05327880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1875.73702211
PAW double counting = 192798.19124498 -199043.52147673
entropy T*S EENTRO = 0.01542437
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 : 5848
total energy-change (2. order) :-0.6008134E+09 (-0.1361418E+10)
number of electron 1678.6629270 magnetization
augmentation part 506.5527265 magnetization
Broyden mixing:
rms(total) = 0.33462E+02 rms(broyden)= 0.33460E+02
rms(prec ) = 0.64234E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0269
0.7252 0.1099 0.0789 0.0406 0.0406 0.0424 0.0238 0.0238 0.0073 0.0073
0.0065 0.0065 0.0079 0.0051 0.0051 0.0051 0.0051 0.0040 0.0040 0.0025
0.0021 0.0038 0.0024 0.0024 0.0031 0.0031 0.0028 0.0028 0.0027 0.0012
0.0012 0.0014 0.0008 0.0008 0.0005 0.0005 0.0008 0.0006 0.0003 0.0003
0.0001 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 = -121626.35631303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1981.55074383
PAW double counting = 193341.24061189 -199587.61624203
entropy T*S EENTRO = 0.04200077
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 : 6496
total energy-change (2. order) : 0.9068796E+09 (-0.4539352E+09)
number of electron 1671.2007943 magnetization
augmentation part 501.7681735 magnetization
Broyden mixing:
rms(total) = 0.32298E+02 rms(broyden)= 0.32298E+02
rms(prec ) = 0.63030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0332
0.7716 0.1460 0.1025 0.0510 0.0377 0.0377 0.0393 0.0230 0.0230 0.0081
0.0084 0.0084 0.0064 0.0071 0.0047 0.0047 0.0025 0.0025 0.0039 0.0039
0.0036 0.0036 0.0029 0.0029 0.0036 0.0031 0.0031 0.0022 0.0024 0.0018
0.0009 0.0009 0.0008 0.0008 0.0008 0.0004 0.0004 0.0001 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 = -121591.65410615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1936.91468032
PAW double counting = 193314.01788920 -199554.32231347
entropy T*S EENTRO = 0.00822451
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 : 6208
total energy-change (2. order) : 0.3134959E+09 (-0.1411453E+09)
number of electron 1654.2487085 magnetization
augmentation part 544.3233863 magnetization
Broyden mixing:
rms(total) = 0.32687E+02 rms(broyden)= 0.32684E+02
rms(prec ) = 0.52543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0381
0.7519 0.2858 0.1102 0.1102 0.0490 0.0376 0.0376 0.0391 0.0231 0.0231
0.0084 0.0084 0.0084 0.0064 0.0072 0.0047 0.0047 0.0040 0.0040 0.0029
0.0029 0.0034 0.0034 0.0035 0.0031 0.0031 0.0025 0.0025 0.0023 0.0027
0.0017 0.0010 0.0010 0.0006 0.0006 0.0008 0.0001 0.0001 0.0001 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120246.11350325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1859.84218473
PAW double counting = 177388.72977872 -183187.77820534
entropy T*S EENTRO = 0.03322922
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 : 6240
total energy-change (2. order) :-0.1378440E+10 (-0.1519340E+10)
number of electron 1660.1279919 magnetization
augmentation part 537.3005112 magnetization
Broyden mixing:
rms(total) = 0.35683E+02 rms(broyden)= 0.35682E+02
rms(prec ) = 0.62489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0419
0.7280 0.3866 0.1397 0.1005 0.1005 0.0499 0.0376 0.0376 0.0388 0.0230
0.0230 0.0084 0.0084 0.0084 0.0066 0.0072 0.0047 0.0047 0.0040 0.0040
0.0029 0.0029 0.0033 0.0033 0.0035 0.0032 0.0032 0.0025 0.0025 0.0028
0.0023 0.0016 0.0010 0.0010 0.0005 0.0005 0.0008 0.0001 0.0001 0.0001
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120544.31027345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.49679249
PAW double counting = 174622.50227055 -180399.96040955
entropy T*S EENTRO = -0.01039139
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 : 6392
total energy-change (2. order) : 0.8399977E+09 (-0.5192417E+09)
number of electron 1628.8915193 magnetization
augmentation part 530.1319368 magnetization
Broyden mixing:
rms(total) = 0.35420E+02 rms(broyden)= 0.35414E+02
rms(prec ) = 0.64348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0444
0.6940 0.4683 0.1578 0.1088 0.1088 0.0692 0.0495 0.0375 0.0375 0.0391
0.0229 0.0229 0.0084 0.0084 0.0084 0.0064 0.0072 0.0047 0.0047 0.0040
0.0040 0.0029 0.0029 0.0033 0.0033 0.0035 0.0032 0.0032 0.0025 0.0025
0.0023 0.0027 0.0016 0.0010 0.0010 0.0006 0.0006 0.0008 0.0001 0.0001
0.0001 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120669.24616056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1827.66806233
PAW double counting = 171903.14913527 -177659.34908366
entropy T*S EENTRO = -0.05093631
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 : 7152
total energy-change (2. order) :-0.2117607E+10 (-0.2570155E+10)
number of electron 1638.9120143 magnetization
augmentation part 550.9572426 magnetization
Broyden mixing:
rms(total) = 0.33269E+02 rms(broyden)= 0.33267E+02
rms(prec ) = 0.55952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0469
0.6839 0.4940 0.1575 0.1575 0.1085 0.1085 0.0485 0.0485 0.0373 0.0373
0.0386 0.0232 0.0232 0.0085 0.0084 0.0084 0.0065 0.0072 0.0048 0.0048
0.0025 0.0025 0.0023 0.0040 0.0040 0.0029 0.0029 0.0032 0.0032 0.0032
0.0032 0.0034 0.0031 0.0011 0.0011 0.0015 0.0005 0.0005 0.0008 0.0001
0.0001 0.0001 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120664.51644197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1736.65978530
PAW double counting = 170170.38565330 -175920.11770932
entropy T*S EENTRO = 0.00990984
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 : 7288
total energy-change (2. order) : 0.2424315E+10 (-0.1446847E+09)
number of electron 1603.3120093 magnetization
augmentation part 549.5622976 magnetization
Broyden mixing:
rms(total) = 0.28580E+02 rms(broyden)= 0.28572E+02
rms(prec ) = 0.49916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0549
0.6958 0.3557 0.2575 0.2575 0.1081 0.1081 0.0734 0.0542 0.0474 0.0367
0.0367 0.0387 0.0215 0.0215 0.0104 0.0087 0.0087 0.0063 0.0043 0.0043
0.0043 0.0043 0.0031 0.0032 0.0032 0.0033 0.0018 0.0018 0.0016 0.0016
0.0026 0.0020 0.0020 0.0018 0.0008 0.0002 0.0002 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 = -120671.08663293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1765.96314604
PAW double counting = 169100.13873789 -174838.01525545
entropy T*S EENTRO = -0.10696702
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 : 6960
total energy-change (2. order) : 0.3617641E+08 (-0.1113721E+05)
number of electron 1528.5938427 magnetization
augmentation part 550.3002065 magnetization
Broyden mixing:
rms(total) = 0.27567E+02 rms(broyden)= 0.27530E+02
rms(prec ) = 0.42967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0611
0.7158 0.3908 0.3908 0.1947 0.1805 0.1102 0.1102 0.0744 0.0533 0.0474
0.0367 0.0367 0.0389 0.0216 0.0216 0.0106 0.0087 0.0087 0.0063 0.0042
0.0042 0.0043 0.0043 0.0030 0.0032 0.0032 0.0034 0.0019 0.0019 0.0016
0.0016 0.0024 0.0024 0.0020 0.0017 0.0003 0.0003 0.0002 0.0002 0.0006
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119778.67653845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1617.71538341
PAW double counting = 168141.24207145 -173779.57417379
entropy T*S EENTRO = 0.00831146
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 : 6392
total energy-change (2. order) :-0.1166203E+10 (-0.1037090E+10)
number of electron 1450.8977648 magnetization
augmentation part 456.9197387 magnetization
Broyden mixing:
rms(total) = 0.43545E+02 rms(broyden)= 0.43516E+02
rms(prec ) = 0.61858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0605
0.7157 0.3770 0.3770 0.2242 0.1637 0.1108 0.1108 0.0783 0.0363 0.0363
0.0515 0.0468 0.0468 0.0391 0.0218 0.0218 0.0109 0.0087 0.0087 0.0047
0.0063 0.0045 0.0045 0.0040 0.0040 0.0035 0.0035 0.0024 0.0024 0.0037
0.0024 0.0024 0.0021 0.0015 0.0015 0.0007 0.0007 0.0003 0.0003 0.0003
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 = -119760.81913511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1402.39019142
PAW double counting = 166003.23945899 -171583.55587735
entropy T*S EENTRO = 0.02431809
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 : 5888
total energy-change (2. order) :-0.2095476E+10 (-0.3387644E+10)
number of electron 1400.3061577 magnetization
augmentation part 282.3133346 magnetization
Broyden mixing:
rms(total) = 0.52718E+02 rms(broyden)= 0.52705E+02
rms(prec ) = 0.93493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0598
0.7233 0.3771 0.3771 0.2246 0.1663 0.1112 0.1112 0.0767 0.0549 0.0489
0.0489 0.0363 0.0363 0.0385 0.0216 0.0216 0.0146 0.0087 0.0087 0.0058
0.0058 0.0064 0.0048 0.0048 0.0043 0.0043 0.0038 0.0038 0.0025 0.0025
0.0038 0.0019 0.0019 0.0028 0.0020 0.0020 0.0014 0.0004 0.0004 0.0004
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 = -119680.41744448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1195.93561686
PAW double counting = 164644.85570586 -170165.36576545
entropy T*S EENTRO = 0.03300794
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 : 5920
total energy-change (2. order) : 0.2921194E+10 (-0.5521216E+09)
number of electron 1299.0463782 magnetization
augmentation part 90.1213509 magnetization
Broyden mixing:
rms(total) = 0.94106E+02 rms(broyden)= 0.94081E+02
rms(prec ) = 0.14648E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0582
0.7243 0.3764 0.3764 0.2265 0.1545 0.1106 0.1106 0.0747 0.0550 0.0492
0.0492 0.0356 0.0356 0.0385 0.0170 0.0219 0.0219 0.0087 0.0087 0.0066
0.0064 0.0048 0.0048 0.0045 0.0045 0.0040 0.0034 0.0034 0.0030 0.0030
0.0027 0.0031 0.0025 0.0025 0.0022 0.0017 0.0010 0.0010 0.0012 0.0004
0.0002 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119685.56681066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1076.95101532
PAW double counting = 164642.33839471 -170166.91725454
entropy T*S EENTRO = 0.08395151
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 : 5336
total energy-change (2. order) :-0.5389481E+10 (-0.5739217E+10)
number of electron 1423.9312296 magnetization
augmentation part -46.1660249 magnetization
Broyden mixing:
rms(total) = 0.11281E+03 rms(broyden)= 0.11278E+03
rms(prec ) = 0.18231E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0633
0.7285 0.3786 0.3786 0.1823 0.1823 0.1071 0.1071 0.0726 0.0548 0.0494
0.0494 0.0384 0.0304 0.0304 0.0190 0.0190 0.0107 0.0107 0.0127 0.0127
0.0073 0.0073 0.0059 0.0059 0.0047 0.0047 0.0034 0.0034 0.0021 0.0020
0.0018 0.0018 0.0014 0.0014 0.0010 0.0009 0.0007 0.0005 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 = -119722.37260331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 866.80612113
PAW double counting = 164888.93791002 -170414.86703482
entropy T*S EENTRO = 0.00838435
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 : 5104
total energy-change (2. order) : 0.5908915E+10 (-0.9659042E+05)
number of electron 1253.7443180 magnetization
augmentation part -79.9094719 magnetization
Broyden mixing:
rms(total) = 0.11180E+03 rms(broyden)= 0.11175E+03
rms(prec ) = 0.18100E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0650
0.7353 0.3834 0.3834 0.1841 0.1841 0.1257 0.1028 0.1028 0.0726 0.0547
0.0489 0.0489 0.0384 0.0293 0.0293 0.0186 0.0186 0.0129 0.0129 0.0106
0.0096 0.0073 0.0073 0.0059 0.0059 0.0048 0.0048 0.0028 0.0032 0.0032
0.0019 0.0019 0.0011 0.0011 0.0015 0.0015 0.0008 0.0008 0.0006 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 = -119335.51522928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1127.55166266
PAW double counting = 163678.71959141 -169143.79065401
entropy T*S EENTRO = 0.10216514
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) :-0.1059723E+11 (-0.1066050E+11)
number of electron 1260.7552023 magnetization
augmentation part -87.6810765 magnetization
Broyden mixing:
rms(total) = 0.11635E+03 rms(broyden)= 0.11635E+03
rms(prec ) = 0.18467E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0671
0.7374 0.3842 0.3842 0.1860 0.1860 0.1294 0.1294 0.1050 0.1050 0.0717
0.0592 0.0552 0.0452 0.0389 0.0297 0.0297 0.0177 0.0177 0.0117 0.0117
0.0140 0.0140 0.0076 0.0076 0.0059 0.0059 0.0047 0.0047 0.0029 0.0033
0.0033 0.0019 0.0019 0.0011 0.0011 0.0017 0.0007 0.0007 0.0000 0.0001
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119435.43987807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.27423963
PAW double counting = 164258.93032178 -169749.19705484
entropy T*S EENTRO = 0.67227774
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 : 5488
total energy-change (2. order) :-0.2169711E+11 (-0.3126732E+11)
number of electron 1225.0079455 magnetization
augmentation part -95.9673664 magnetization
Broyden mixing:
rms(total) = 0.11399E+03 rms(broyden)= 0.11399E+03
rms(prec ) = 0.18171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0673
0.7384 0.3830 0.3830 0.1866 0.1866 0.1377 0.1377 0.1019 0.1019 0.0922
0.0736 0.0551 0.0421 0.0421 0.0270 0.0270 0.0246 0.0233 0.0233 0.0134
0.0141 0.0101 0.0101 0.0084 0.0084 0.0038 0.0050 0.0050 0.0049 0.0043
0.0043 0.0035 0.0029 0.0029 0.0022 0.0014 0.0014 0.0006 0.0006 0.0003
0.0001 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 = -119423.03367053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 795.68522412
PAW double counting = 164718.14782510 -170199.51072828
entropy T*S EENTRO = 0.30590235
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 : 5408
total energy-change (2. order) : 0.2688259E+11 (-0.4806394E+10)
number of electron 1161.8796636 magnetization
augmentation part -113.1911795 magnetization
Broyden mixing:
rms(total) = 0.11129E+03 rms(broyden)= 0.11128E+03
rms(prec ) = 0.17965E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0669
0.7403 0.3838 0.3838 0.1878 0.1878 0.1397 0.1397 0.1031 0.1031 0.0841
0.0745 0.0551 0.0366 0.0366 0.0416 0.0416 0.0282 0.0282 0.0177 0.0177
0.0123 0.0123 0.0141 0.0141 0.0080 0.0080 0.0057 0.0057 0.0047 0.0047
0.0026 0.0034 0.0034 0.0024 0.0024 0.0012 0.0012 0.0019 0.0006 0.0006
0.0007 0.0007 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 = -119425.90024889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.47459213
PAW double counting = 164786.95262263 -170268.11022218
entropy T*S EENTRO = 0.50101067
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 : 5400
total energy-change (2. order) :-0.4025391E+09 (-0.5889522E+10)
number of electron 1240.8162985 magnetization
augmentation part -136.1920024 magnetization
Broyden mixing:
rms(total) = 0.12582E+03 rms(broyden)= 0.12581E+03
rms(prec ) = 0.19649E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0750
0.7348 0.3790 0.3790 0.1785 0.1785 0.1412 0.1412 0.1069 0.1069 0.0605
0.0605 0.0784 0.0784 0.0591 0.0538 0.0457 0.0384 0.0243 0.0243 0.0187
0.0181 0.0181 0.0120 0.0120 0.0069 0.0078 0.0078 0.0054 0.0043 0.0043
0.0026 0.0026 0.0014 0.0014 0.0017 0.0017 0.0006 0.0000 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119417.34163122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 634.94450850
PAW double counting = 164621.92791642 -170102.42900415
entropy T*S EENTRO = 1.06672905
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 : 5200
total energy-change (2. order) : 0.5760085E+10 (-0.1278883E+09)
number of electron 1161.4420746 magnetization
augmentation part -140.4322667 magnetization
Broyden mixing:
rms(total) = 0.11804E+03 rms(broyden)= 0.11803E+03
rms(prec ) = 0.18697E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0779
0.7340 0.3794 0.3794 0.1982 0.1763 0.1763 0.1380 0.1380 0.1064 0.1064
0.0617 0.0617 0.0782 0.0782 0.0643 0.0538 0.0454 0.0385 0.0247 0.0247
0.0194 0.0183 0.0183 0.0116 0.0116 0.0068 0.0079 0.0079 0.0054 0.0042
0.0042 0.0021 0.0021 0.0026 0.0026 0.0005 0.0013 0.0013 0.0000 0.0004
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119502.93164083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.34872421
PAW double counting = 166530.03897968 -172118.65022051
entropy T*S EENTRO = 1.31982275
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 : 5384
total energy-change (2. order) :-0.7701169E+10 (-0.6643547E+10)
number of electron 1144.2968435 magnetization
augmentation part -132.3164789 magnetization
Broyden mixing:
rms(total) = 0.11841E+03 rms(broyden)= 0.11841E+03
rms(prec ) = 0.18454E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0799
0.7345 0.3838 0.3838 0.1845 0.1845 0.1663 0.1663 0.1378 0.1378 0.1082
0.1082 0.0711 0.0711 0.0776 0.0776 0.0545 0.0468 0.0468 0.0382 0.0226
0.0226 0.0147 0.0183 0.0183 0.0128 0.0128 0.0078 0.0078 0.0078 0.0055
0.0042 0.0042 0.0027 0.0027 0.0027 0.0027 0.0014 0.0014 0.0004 0.0008
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 = -119616.66495304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 648.88963283
PAW double counting = 166702.69299778 -172311.94730957
entropy T*S EENTRO = 1.44443219
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 : 5256
total energy-change (2. order) : 0.1101370E+10 (-0.6660434E+10)
number of electron 1043.8489983 magnetization
augmentation part -124.1211703 magnetization
Broyden mixing:
rms(total) = 0.11043E+03 rms(broyden)= 0.11042E+03
rms(prec ) = 0.17322E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0799
0.7572 0.3828 0.3828 0.1800 0.1800 0.1664 0.1664 0.1370 0.1370 0.1068
0.1068 0.0782 0.0782 0.0789 0.0789 0.0541 0.0541 0.0533 0.0434 0.0412
0.0221 0.0221 0.0167 0.0167 0.0120 0.0120 0.0123 0.0123 0.0082 0.0082
0.0055 0.0042 0.0042 0.0029 0.0029 0.0028 0.0028 0.0018 0.0008 0.0008
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 = -119580.15254655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 619.52802859
PAW double counting = 165985.60141597 -171583.22724821
entropy T*S EENTRO = 3.17833098
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 : 5248
total energy-change (2. order) :-0.4998557E+11 (-0.3147516E+11)
number of electron 1166.5917656 magnetization
augmentation part -153.2806972 magnetization
Broyden mixing:
rms(total) = 0.12607E+03 rms(broyden)= 0.12605E+03
rms(prec ) = 0.19492E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0812
0.7549 0.3876 0.3876 0.1828 0.1828 0.1675 0.1675 0.1398 0.1398 0.0758
0.0758 0.1069 0.1069 0.0691 0.0691 0.0794 0.0794 0.0690 0.0543 0.0334
0.0445 0.0387 0.0275 0.0275 0.0183 0.0183 0.0084 0.0084 0.0079 0.0079
0.0050 0.0055 0.0042 0.0042 0.0024 0.0024 0.0008 0.0026 0.0026 0.0018
0.0018 0.0000 0.0005 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119539.68184921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 486.70613309
PAW double counting = 165945.27366764 -171538.85388817
entropy T*S EENTRO = 8.49989174
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 : 5360
total energy-change (2. order) : 0.3909334E+11 (-0.1528834E+11)
number of electron 1066.6347715 magnetization
augmentation part -127.3881522 magnetization
Broyden mixing:
rms(total) = 0.11532E+03 rms(broyden)= 0.11530E+03
rms(prec ) = 0.17871E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0884
0.7624 0.3849 0.3849 0.1663 0.1663 0.1612 0.1612 0.1367 0.1367 0.0867
0.0867 0.1089 0.1089 0.0724 0.0608 0.0801 0.0801 0.0682 0.0522 0.0371
0.0371 0.0454 0.0386 0.0199 0.0199 0.0173 0.0173 0.0049 0.0049 0.0063
0.0063 0.0017 0.0017 0.0043 0.0036 0.0036 0.0003 0.0002 0.0008 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119777.01707823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 667.53041738
PAW double counting = 166925.62038642 -172589.46155492
entropy T*S EENTRO = 8.58822448
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 : 5144
total energy-change (2. order) :-0.4326704E+11 (-0.4786270E+11)
number of electron 1153.6190317 magnetization
augmentation part -144.4451439 magnetization
Broyden mixing:
rms(total) = 0.12949E+03 rms(broyden)= 0.12948E+03
rms(prec ) = 0.19716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0929
0.7715 0.3850 0.3850 0.2854 0.1745 0.1745 0.1508 0.1508 0.1380 0.1380
0.1092 0.1092 0.0766 0.0766 0.0574 0.0574 0.0814 0.0814 0.0443 0.0443
0.0599 0.0530 0.0457 0.0383 0.0217 0.0217 0.0175 0.0175 0.0071 0.0071
0.0050 0.0050 0.0023 0.0047 0.0034 0.0034 0.0004 0.0008 0.0008 0.0002
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119450.80180729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 528.46302495
PAW double counting = 169901.88408942 -175658.64821761
entropy T*S EENTRO = 1.82793621
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 : 5520
total energy-change (2. order) :-0.1927241E+11 (-0.6992112E+11)
number of electron 1038.7683762 magnetization
augmentation part -106.8410386 magnetization
Broyden mixing:
rms(total) = 0.11682E+03 rms(broyden)= 0.11680E+03
rms(prec ) = 0.17549E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0942
0.7715 0.3860 0.3860 0.2050 0.2050 0.1915 0.1650 0.1650 0.1404 0.1404
0.1273 0.0731 0.0731 0.1075 0.1075 0.0576 0.0576 0.0638 0.0638 0.0800
0.0800 0.0544 0.0544 0.0446 0.0387 0.0225 0.0225 0.0171 0.0171 0.0035
0.0044 0.0044 0.0051 0.0051 0.0047 0.0037 0.0037 0.0004 0.0011 0.0011
0.0001 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120044.12997473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 682.78891135
PAW double counting = 172629.97224820 -178535.14880655
entropy T*S EENTRO = 3.47886861
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 : 5752
total energy-change (2. order) :-0.3028829E+11 (-0.1034041E+12)
number of electron 1215.2277695 magnetization
augmentation part -96.4676968 magnetization
Broyden mixing:
rms(total) = 0.13776E+03 rms(broyden)= 0.13772E+03
rms(prec ) = 0.19808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0928
0.7657 0.3877 0.3877 0.2168 0.2168 0.1721 0.1721 0.1784 0.1352 0.1352
0.1396 0.1082 0.1082 0.0672 0.0672 0.0722 0.0722 0.0775 0.0775 0.0642
0.0469 0.0469 0.0531 0.0449 0.0386 0.0259 0.0259 0.0169 0.0169 0.0073
0.0070 0.0070 0.0036 0.0036 0.0046 0.0046 0.0055 0.0042 0.0031 0.0004
0.0001 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -120025.56179608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 534.15827132
PAW double counting = 172407.06288738 -178310.63908319
entropy T*S EENTRO = 9.38872975
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 : 6784
total energy-change (2. order) : 0.3587854E+11 (-0.7438355E+11)
number of electron 1299.5215128 magnetization
augmentation part -36.2942735 magnetization
Broyden mixing:
rms(total) = 0.16651E+03 rms(broyden)= 0.16650E+03
rms(prec ) = 0.21488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0918
0.7639 0.3873 0.3873 0.2199 0.2199 0.1822 0.1702 0.1702 0.1365 0.1365
0.1401 0.1084 0.1084 0.0788 0.0788 0.0674 0.0674 0.0779 0.0779 0.0348
0.0348 0.0597 0.0541 0.0425 0.0425 0.0450 0.0388 0.0148 0.0148 0.0157
0.0157 0.0113 0.0057 0.0057 0.0066 0.0066 0.0034 0.0034 0.0010 0.0010
0.0005 0.0000 0.0010 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119965.56993608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.24020526
PAW double counting = 172321.04877300 -178224.67975595
entropy T*S EENTRO = 0.38130989
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 : 7360
total energy-change (2. order) : 0.7046913E+11 (-0.3743003E+10)
number of electron 1378.0450654 magnetization
augmentation part -35.1126770 magnetization
Broyden mixing:
rms(total) = 0.18934E+03 rms(broyden)= 0.18933E+03
rms(prec ) = 0.23717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0986
0.7217 0.3892 0.3892 0.1988 0.1988 0.1763 0.1656 0.1656 0.1301 0.1301
0.1321 0.0733 0.0701 0.0701 0.1033 0.1033 0.0565 0.0565 0.0430 0.0831
0.0831 0.0519 0.0519 0.0643 0.0545 0.0448 0.0383 0.0157 0.0206 0.0206
0.0102 0.0076 0.0076 0.0034 0.0034 0.0035 0.0035 0.0017 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 = -120017.72868290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 923.69705407
PAW double counting = 171852.13324484 -177771.27096433
entropy T*S EENTRO = 0.01452326
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 7040
total energy-change (2. order) : 0.4035438E+10 (-0.1255870E+09)
number of electron 1352.1796590 magnetization
augmentation part -53.3647993 magnetization
Broyden mixing:
rms(total) = 0.18926E+03 rms(broyden)= 0.18926E+03
rms(prec ) = 0.23908E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0996
0.7222 0.3928 0.3928 0.2013 0.2013 0.1814 0.1622 0.1622 0.1287 0.1287
0.0870 0.1261 0.1261 0.0729 0.0729 0.1023 0.1023 0.0469 0.0469 0.0469
0.0818 0.0818 0.0532 0.0532 0.0665 0.0290 0.0538 0.0394 0.0415 0.0195
0.0195 0.0106 0.0106 0.0072 0.0035 0.0035 0.0022 0.0022 0.0004 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119695.18293853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1064.82815464
PAW double counting = 169133.37092655 -174868.47171513
entropy T*S EENTRO = -0.01892298
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 7240
total energy-change (2. order) : 0.4737168E+08 (-0.9176875E+08)
number of electron 1364.8301926 magnetization
augmentation part -35.2253112 magnetization
Broyden mixing:
rms(total) = 0.20475E+03 rms(broyden)= 0.20475E+03
rms(prec ) = 0.25137E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0989
0.7225 0.3924 0.3924 0.1953 0.1953 0.1612 0.1612 0.0864 0.1312 0.1312
0.1519 0.1519 0.1098 0.1098 0.0771 0.0771 0.0535 0.0535 0.1034 0.1034
0.0416 0.0813 0.0813 0.0614 0.0407 0.0407 0.0542 0.0488 0.0373 0.0145
0.0145 0.0212 0.0166 0.0166 0.0042 0.0060 0.0060 0.0003 0.0000 0.0015
0.0026 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119809.36749128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1012.13456433
PAW double counting = 169693.19633947 -175416.88282964
entropy T*S EENTRO = 0.00044246
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) :-0.3581168E+08 (-0.1149504E+09)
number of electron 1383.4588100 magnetization
augmentation part -11.3869302 magnetization
Broyden mixing:
rms(total) = 0.22281E+03 rms(broyden)= 0.22281E+03
rms(prec ) = 0.26327E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0996
0.7234 0.3932 0.3932 0.1943 0.1943 0.1678 0.1678 0.1045 0.1508 0.1508
0.1315 0.1315 0.1049 0.1049 0.0901 0.0901 0.1025 0.1025 0.0509 0.0734
0.0734 0.0799 0.0799 0.0712 0.0411 0.0411 0.0309 0.0309 0.0517 0.0437
0.0390 0.0193 0.0193 0.0098 0.0098 0.0052 0.0052 0.0058 0.0018 0.0012
0.0006 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 = -119850.92705559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1040.49916114
PAW double counting = 169697.13336296 -175414.62632290
entropy T*S EENTRO = -0.02884155
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 : 7600
total energy-change (2. order) :-0.2858860E+09 (-0.3793986E+09)
number of electron 1462.4711564 magnetization
augmentation part 21.8173062 magnetization
Broyden mixing:
rms(total) = 0.25169E+03 rms(broyden)= 0.25169E+03
rms(prec ) = 0.28739E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0989
0.7271 0.3932 0.3932 0.1267 0.1881 0.1881 0.1785 0.1650 0.1650 0.1381
0.1381 0.1085 0.1085 0.0902 0.0902 0.1240 0.0957 0.0957 0.0789 0.0789
0.0545 0.0817 0.0817 0.0752 0.0401 0.0401 0.0330 0.0330 0.0517 0.0442
0.0391 0.0195 0.0195 0.0182 0.0101 0.0101 0.0097 0.0045 0.0045 0.0032
0.0032 0.0003 0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119858.99014448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1081.61741847
PAW double counting = 169840.58557862 -175564.99051623
entropy T*S EENTRO = 0.03187258
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 : 7416
total energy-change (2. order) : 0.8815705E+08 (-0.3111525E+09)
number of electron 1397.9008024 magnetization
augmentation part 13.9293509 magnetization
Broyden mixing:
rms(total) = 0.24825E+03 rms(broyden)= 0.24825E+03
rms(prec ) = 0.28321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1050
0.7034 0.3818 0.3818 0.1028 0.1802 0.1802 0.1528 0.1528 0.1577 0.1441
0.1441 0.1106 0.1106 0.0877 0.0877 0.1217 0.1010 0.1010 0.0722 0.0722
0.0461 0.0461 0.0798 0.0798 0.0316 0.0316 0.0281 0.0281 0.0654 0.0527
0.0424 0.0379 0.0348 0.0131 0.0131 0.0000 0.0065 0.0065 0.0082 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119865.53736419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1268.41044406
PAW double counting = 169880.05231522 -175609.02258400
entropy T*S EENTRO = -0.04174636
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 : 7304
total energy-change (2. order) : 0.1276343E+09 (-0.1658661E+09)
number of electron 1415.5952784 magnetization
augmentation part 5.7279599 magnetization
Broyden mixing:
rms(total) = 0.25202E+03 rms(broyden)= 0.25202E+03
rms(prec ) = 0.28802E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1051
0.7128 0.3851 0.3851 0.1936 0.1739 0.1739 0.1057 0.1498 0.1498 0.1437
0.1437 0.1101 0.1101 0.0905 0.0905 0.1125 0.1125 0.0756 0.0756 0.1012
0.0447 0.0447 0.0806 0.0806 0.0313 0.0313 0.0665 0.0665 0.0236 0.0236
0.0533 0.0443 0.0382 0.0325 0.0124 0.0124 0.0002 0.0067 0.0067 0.0091
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119577.11052181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1120.06856465
PAW double counting = 169782.79827373 -175560.95391327
entropy T*S EENTRO = -0.02295590
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 : 7216
total energy-change (2. order) : 0.1355778E+09 (-0.4302585E+08)
number of electron 1359.6529152 magnetization
augmentation part 4.4991532 magnetization
Broyden mixing:
rms(total) = 0.25728E+03 rms(broyden)= 0.25728E+03
rms(prec ) = 0.29124E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1038
0.7192 0.3851 0.3851 0.1871 0.1741 0.1741 0.1022 0.1476 0.1476 0.1430
0.1430 0.1101 0.1101 0.0871 0.0871 0.1070 0.1070 0.0421 0.0421 0.1060
0.0355 0.0355 0.0695 0.0695 0.0358 0.0358 0.0781 0.0781 0.0634 0.0634
0.0685 0.0143 0.0143 0.0011 0.0042 0.0042 0.0040 0.0075 0.0516 0.0454
0.0356 0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119727.67774674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1168.62078087
PAW double counting = 170863.11708220 -176657.43510801
entropy T*S EENTRO = 0.03013120
eigenvalues EBANDS = -72272974.93936121
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72283720.31802404 eV
energy without entropy =-72283720.34815523 energy(sigma->0) =-72283720.32806776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 7128
total energy-change (2. order) :-0.6532488E+08 (-0.1006132E+09)
number of electron 1387.8482073 magnetization
augmentation part -2.3513451 magnetization
Broyden mixing:
rms(total) = 0.25236E+03 rms(broyden)= 0.25236E+03
rms(prec ) = 0.28892E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1042
0.7188 0.3870 0.3870 0.2060 0.1725 0.1725 0.1081 0.1500 0.1500 0.1434
0.1434 0.1104 0.1104 0.0878 0.0878 0.1184 0.1184 0.0819 0.0819 0.0767
0.0767 0.0442 0.0442 0.0816 0.0816 0.0766 0.0766 0.0299 0.0299 0.0679
0.0212 0.0212 0.0528 0.0417 0.0368 0.0368 0.0145 0.0145 0.0002 0.0028
0.0028 0.0062 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119708.58034797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1039.85309569
PAW double counting = 170457.02510585 -176221.26167186
entropy T*S EENTRO = -0.02034534
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 : 7216
total energy-change (2. order) :-0.3523107E+08 (-0.1369584E+09)
number of electron 1310.9315853 magnetization
augmentation part 26.4761606 magnetization
Broyden mixing:
rms(total) = 0.27376E+03 rms(broyden)= 0.27376E+03
rms(prec ) = 0.30202E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1039
0.7192 0.3878 0.3878 0.2137 0.1028 0.1686 0.1686 0.1508 0.1508 0.1441
0.1441 0.0917 0.0917 0.1101 0.1101 0.1164 0.1164 0.0874 0.0874 0.0425
0.0425 0.0490 0.0490 0.0394 0.0394 0.0622 0.0622 0.0826 0.0826 0.0828
0.0828 0.0664 0.0050 0.0050 0.0012 0.0036 0.0106 0.0111 0.0111 0.0220
0.0527 0.0384 0.0384 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119659.82296453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1100.17726649
PAW double counting = 170387.78338115 -176171.69262193
entropy T*S EENTRO = 0.00307137
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 : 7296
total energy-change (2. order) :-0.2854785E+09 (-0.4319382E+09)
number of electron 1429.2636859 magnetization
augmentation part 37.1809425 magnetization
Broyden mixing:
rms(total) = 0.27847E+03 rms(broyden)= 0.27846E+03
rms(prec ) = 0.30992E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1066
0.5030 0.3991 0.3991 0.2266 0.1632 0.1632 0.1416 0.1416 0.1442 0.1442
0.0991 0.0991 0.0771 0.0771 0.0963 0.0963 0.0553 0.0553 0.0830 0.0830
0.0364 0.0674 0.0674 0.0183 0.0183 0.0984 0.0984 0.0049 0.0810 0.0810
0.0748 0.0748 0.0114 0.0235 0.0656 0.0513 0.0513 0.0513 0.0393 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119698.45201437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 941.67886460
PAW double counting = 170133.59905325 -175939.65147754
entropy T*S EENTRO = -0.03289224
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 : 6856
total energy-change (2. order) : 0.3841179E+09 (-0.1836773E+08)
number of electron 1357.6734417 magnetization
augmentation part 8.0682403 magnetization
Broyden mixing:
rms(total) = 0.26934E+03 rms(broyden)= 0.26934E+03
rms(prec ) = 0.30161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1073
0.5093 0.3954 0.3954 0.2386 0.0767 0.0767 0.0964 0.0964 0.1694 0.1468
0.1468 0.1465 0.1465 0.1504 0.0964 0.0964 0.0520 0.0466 0.0466 0.0785
0.0785 0.1090 0.1090 0.0234 0.0234 0.1018 0.1018 0.0647 0.0647 0.0023
0.0007 0.0104 0.0199 0.0750 0.0750 0.0375 0.0715 0.0476 0.0556 0.0556
0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -118985.18659637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.65968416
PAW double counting = 167269.52229141 -172945.83022716
entropy T*S EENTRO = 0.02451993
eigenvalues EBANDS = -74190461.96109410
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74200348.80522443 eV
energy without entropy =-74200348.82974437 energy(sigma->0) =-74200348.81339775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 6552
total energy-change (2. order) :-0.4593653E+08 (-0.6294157E+08)
number of electron 1322.4821453 magnetization
augmentation part -3.8585955 magnetization
Broyden mixing:
rms(total) = 0.24876E+03 rms(broyden)= 0.24876E+03
rms(prec ) = 0.28372E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1094
0.5092 0.3953 0.3953 0.2378 0.1681 0.1681 0.0783 0.0783 0.0966 0.0966
0.1620 0.1620 0.1363 0.1363 0.1158 0.1158 0.1379 0.1379 0.0515 0.0535
0.0535 0.0868 0.0868 0.0209 0.0209 0.0979 0.0979 0.0572 0.0572 0.0016
0.0004 0.0067 0.0930 0.0335 0.0335 0.0716 0.0716 0.0384 0.0436 0.0520
0.0658 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -118968.61034824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 997.20828630
PAW double counting = 165821.28175197 -171439.92954476
entropy T*S EENTRO = 0.03643087
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 : 7136
total energy-change (2. order) :-0.4646455E+08 (-0.8334045E+08)
number of electron 1353.4394424 magnetization
augmentation part 33.9169011 magnetization
Broyden mixing:
rms(total) = 0.28956E+03 rms(broyden)= 0.28956E+03
rms(prec ) = 0.31634E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1092
0.5598 0.3819 0.3819 0.2375 0.1461 0.1461 0.0968 0.0968 0.0772 0.0772
0.1526 0.1526 0.1621 0.1621 0.0638 0.1332 0.1332 0.1181 0.1181 0.0870
0.0870 0.0483 0.0483 0.0295 0.0295 0.0558 0.0558 0.0991 0.0991 0.0005
0.0015 0.0119 0.0119 0.0919 0.0919 0.0422 0.0422 0.0668 0.0668 0.0752
0.0400 0.0514 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119049.24539720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 926.65681310
PAW double counting = 165250.88497606 -170862.46212931
entropy T*S EENTRO = 5.15854815
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 : 7064
total energy-change (2. order) :-0.6618012E+09 (-0.6180957E+08)
number of electron 1291.9874281 magnetization
augmentation part 41.4875678 magnetization
Broyden mixing:
rms(total) = 0.27335E+03 rms(broyden)= 0.27335E+03
rms(prec ) = 0.30055E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1074
0.5610 0.3815 0.3815 0.2566 0.1454 0.1454 0.1687 0.1552 0.1552 0.0827
0.0827 0.0941 0.0941 0.1567 0.0654 0.1323 0.1323 0.1160 0.1160 0.0909
0.0909 0.0494 0.0494 0.0991 0.0991 0.0586 0.0586 0.0253 0.0253 0.0881
0.0881 0.0168 0.0687 0.0687 0.0690 0.0658 0.0514 0.0410 0.0348 0.0348
0.0123 0.0123 0.0039 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119061.36645354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 992.07197559
PAW double counting = 165285.08258348 -170897.71786722
entropy T*S EENTRO = 0.63069308
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 : 6952
total energy-change (2. order) : 0.2751414E+09 (-0.6642737E+08)
number of electron 1337.1916035 magnetization
augmentation part 36.9342691 magnetization
Broyden mixing:
rms(total) = 0.28102E+03 rms(broyden)= 0.28102E+03
rms(prec ) = 0.30913E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0915
0.2502 0.2502 0.2536 0.1583 0.1583 0.1550 0.1550 0.1256 0.1256 0.1342
0.1342 0.0850 0.0850 0.0971 0.0971 0.0683 0.0916 0.0916 0.0572 0.0572
0.1102 0.1102 0.0349 0.0349 0.0962 0.0577 0.0577 0.0810 0.0810 0.0660
0.0660 0.0643 0.0493 0.0493 0.0185 0.0185 0.0006 0.0015 0.0159 0.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -119037.20256805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 863.84242220
PAW double counting = 165323.18424854 -170938.81605247
entropy T*S EENTRO = 2.24422576
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 : 7040
total energy-change (2. order) : 0.3329481E+09 (-0.1742433E+08)
number of electron 1396.4455259 magnetization
augmentation part 107.8667536 magnetization
Broyden mixing:
rms(total) = 0.29064E+03 rms(broyden)= 0.29063E+03
rms(prec ) = 0.31489E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0914
0.2511 0.2511 0.2491 0.1561 0.1561 0.1556 0.1420 0.1420 0.1271 0.1271
0.1316 0.1316 0.0817 0.0817 0.1000 0.1000 0.0887 0.0887 0.0752 0.0752
0.1072 0.1072 0.0448 0.0360 0.0360 0.0559 0.0559 0.0835 0.0835 0.0651
0.0651 0.0681 0.0681 0.0271 0.0271 0.0493 0.0337 0.0019 0.0006 0.0126
0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117635.17154622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 865.34431637
PAW double counting = 156067.44412709 -161285.43729796
entropy T*S EENTRO = 1.57089397
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 : 7200
total energy-change (2. order) :-0.1455971E+08 (-0.2789798E+08)
number of electron 1371.6911787 magnetization
augmentation part 129.1951692 magnetization
Broyden mixing:
rms(total) = 0.29964E+03 rms(broyden)= 0.29964E+03
rms(prec ) = 0.32068E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.2524 0.2524 0.2511 0.1515 0.1515 0.1466 0.1466 0.1279 0.1279 0.1470
0.1470 0.0970 0.1364 0.1181 0.1181 0.0765 0.0880 0.0880 0.0882 0.0882
0.0932 0.0932 0.0726 0.0726 0.0328 0.0366 0.0366 0.0369 0.0369 0.0804
0.0804 0.0395 0.0395 0.0667 0.0667 0.0496 0.0496 0.0514 0.0056 0.0140
0.0006 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117578.48850459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1000.94353478
PAW double counting = 156385.14256745 -161618.81844978
entropy T*S EENTRO = 5.05430385
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 : 7288
total energy-change (2. order) : 0.2373615E+08 (-0.2883814E+08)
number of electron 1423.7269002 magnetization
augmentation part 166.8515403 magnetization
Broyden mixing:
rms(total) = 0.30084E+03 rms(broyden)= 0.30084E+03
rms(prec ) = 0.32216E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0900
0.2512 0.2512 0.2617 0.1092 0.1527 0.1527 0.1469 0.1469 0.1242 0.1242
0.1463 0.1463 0.1384 0.1174 0.1174 0.0957 0.0957 0.0868 0.0868 0.0858
0.0858 0.0679 0.0710 0.0710 0.0376 0.0361 0.0361 0.0412 0.0412 0.0772
0.0772 0.0673 0.0673 0.0501 0.0501 0.0516 0.0371 0.0371 0.0096 0.0096
0.0021 0.0049 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117576.94226191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 946.14695446
PAW double counting = 156436.38312736 -161671.57619026
entropy T*S EENTRO = 9.19314578
eigenvalues EBANDS = ******************
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 7152
total energy-change (2. order) : 0.4731305E+08 (-0.3788433E+08)
number of electron 1416.2585122 magnetization
augmentation part 165.8114787 magnetization
Broyden mixing:
rms(total) = 0.29852E+03 rms(broyden)= 0.29852E+03
rms(prec ) = 0.31898E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0900
0.2657 0.2496 0.2496 0.1188 0.1286 0.1286 0.1550 0.1550 0.1437 0.1431
0.1431 0.1415 0.1415 0.0902 0.0902 0.0691 0.0876 0.0876 0.1171 0.1171
0.0971 0.0971 0.0826 0.0826 0.0394 0.0367 0.0367 0.0394 0.0394 0.0166
0.0166 0.0778 0.0683 0.0683 0.0640 0.0640 0.0525 0.0525 0.0286 0.0286
0.0001 0.0029 0.0218 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117627.42051560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1074.58277114
PAW double counting = 156348.29412780 -161616.38748522
entropy T*S EENTRO = 8.66000985
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 : 7128
total energy-change (2. order) :-0.4580612E+08 (-0.5656882E+08)
number of electron 1406.2353125 magnetization
augmentation part 159.8462454 magnetization
Broyden mixing:
rms(total) = 0.29635E+03 rms(broyden)= 0.29635E+03
rms(prec ) = 0.31798E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.2652 0.1107 0.1498 0.1498 0.1429 0.1365 0.1365 0.1292 0.1292 0.1169
0.1169 0.1054 0.1054 0.1117 0.0730 0.0802 0.0802 0.0828 0.0828 0.0639
0.0639 0.0677 0.0677 0.0848 0.0420 0.0375 0.0375 0.0276 0.0276 0.0678
0.0614 0.0614 0.0318 0.0318 0.0519 0.0519 0.0272 0.0006 0.0006 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117638.78671941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1058.59216300
PAW double counting = 156382.95939113 -161656.86755308
entropy T*S EENTRO = 9.18051316
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 : 7120
total energy-change (2. order) : 0.4281146E+08 (-0.3020345E+08)
number of electron 1418.5572248 magnetization
augmentation part 219.0187358 magnetization
Broyden mixing:
rms(total) = 0.29752E+03 rms(broyden)= 0.29752E+03
rms(prec ) = 0.31655E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0797
0.2653 0.1127 0.1507 0.1507 0.1421 0.1365 0.1365 0.1184 0.1184 0.1277
0.1277 0.1038 0.1038 0.0730 0.0804 0.0804 0.0836 0.0836 0.1159 0.0641
0.0641 0.0692 0.0692 0.0421 0.0370 0.0370 0.0273 0.0273 0.0821 0.0297
0.0297 0.0002 0.0001 0.0058 0.0594 0.0594 0.0677 0.0534 0.0534 0.0297
0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117171.87123327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 998.16620821
PAW double counting = 152276.34851259 -157398.39331987
entropy T*S EENTRO = 0.37718307
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 : 7136
total energy-change (2. order) :-0.1462076E+08 (-0.4377416E+08)
number of electron 1414.6911572 magnetization
augmentation part 208.7546819 magnetization
Broyden mixing:
rms(total) = 0.29274E+03 rms(broyden)= 0.29274E+03
rms(prec ) = 0.31272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0801
0.2645 0.1158 0.1534 0.1534 0.1426 0.1358 0.1358 0.1272 0.1272 0.1210
0.1168 0.1168 0.1074 0.1074 0.0726 0.0799 0.0799 0.0834 0.0834 0.0696
0.0696 0.0668 0.0668 0.0694 0.0694 0.0422 0.0377 0.0377 0.0781 0.0239
0.0239 0.0604 0.0604 0.0665 0.0642 0.0479 0.0249 0.0249 0.0271 0.0061
0.0006 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117151.13681516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1028.53489773
PAW double counting = 152138.82922994 -157285.53608671
entropy T*S EENTRO = 0.17839974
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 : 7040
total energy-change (2. order) : 0.7606209E+07 (-0.2312317E+08)
number of electron 1412.2019112 magnetization
augmentation part 225.2270648 magnetization
Broyden mixing:
rms(total) = 0.28573E+03 rms(broyden)= 0.28573E+03
rms(prec ) = 0.30608E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0783
0.2637 0.1152 0.1531 0.1531 0.1426 0.1360 0.1360 0.1271 0.1271 0.1162
0.1162 0.1107 0.1107 0.1209 0.0727 0.0753 0.0753 0.0739 0.0739 0.0807
0.0807 0.0665 0.0665 0.0644 0.0644 0.0785 0.0698 0.0642 0.0642 0.0418
0.0374 0.0374 0.0267 0.0267 0.0576 0.0273 0.0273 0.0471 0.0267 0.0073
0.0013 0.0010 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117155.61461607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1024.47802705
PAW double counting = 152139.00289836 -157285.82820913
entropy T*S EENTRO = 0.23537525
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 : 7056
total energy-change (2. order) : 0.4404984E+08 (-0.1824539E+08)
number of electron 1387.9813562 magnetization
augmentation part 221.2290269 magnetization
Broyden mixing:
rms(total) = 0.27929E+03 rms(broyden)= 0.27929E+03
rms(prec ) = 0.29904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0781
0.2635 0.1157 0.1533 0.1533 0.1419 0.1335 0.1335 0.1280 0.1280 0.1189
0.1189 0.1210 0.1121 0.1121 0.0825 0.0825 0.0723 0.0734 0.0734 0.0799
0.0799 0.0734 0.0734 0.0617 0.0617 0.0750 0.0750 0.0440 0.0327 0.0327
0.0283 0.0283 0.0776 0.0721 0.0329 0.0329 0.0548 0.0458 0.0332 0.0108
0.0108 0.0008 0.0008 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117230.65228584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1016.57881445
PAW double counting = 151823.75276775 -156976.57637873
entropy T*S EENTRO = 0.24630625
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 : 7072
total energy-change (2. order) :-0.1018852E+08 (-0.1047589E+08)
number of electron 1360.1567460 magnetization
augmentation part 249.4846220 magnetization
Broyden mixing:
rms(total) = 0.27938E+03 rms(broyden)= 0.27938E+03
rms(prec ) = 0.29738E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0763
0.2836 0.1556 0.1556 0.1257 0.1214 0.1214 0.1209 0.1209 0.0995 0.0995
0.0972 0.0972 0.0966 0.0966 0.0730 0.0730 0.0753 0.0753 0.0703 0.0703
0.0738 0.0738 0.0822 0.0494 0.0494 0.0328 0.0328 0.0366 0.0366 0.0657
0.0529 0.0529 0.0176 0.0176 0.0458 0.0458 0.0398 0.0123 0.0009 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -117244.44655228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 956.66972600
PAW double counting = 151871.14973266 -157020.99935788
entropy T*S EENTRO = 0.29887399
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 : 9584
total energy-change (2. order) : 0.5254651E+08 (-0.6185058E+08)
number of electron 1998.2970706 magnetization
augmentation part 1274.9846496 magnetization
Broyden mixing:
rms(total) = 0.44791E+03 rms(broyden)= 0.44773E+03
rms(prec ) = 0.45259E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0791
0.2848 0.1660 0.1660 0.1271 0.1271 0.1333 0.1044 0.1044 0.1145 0.1145
0.1166 0.1091 0.1091 0.0790 0.0790 0.0950 0.0950 0.0745 0.0745 0.0826
0.0727 0.0727 0.0455 0.0455 0.0529 0.0529 0.0436 0.0436 0.0344 0.0344
0.0297 0.0297 0.0465 0.0465 0.0646 0.0580 0.0403 0.0403 0.0277 0.0036
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -86094.21399891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -103.02087739
PAW double counting = 121184.33211229 -121401.93311236
entropy T*S EENTRO = -0.00039805
eigenvalues EBANDS = -87452176.18425429
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87424983.05433103 eV
energy without entropy =-87424983.05393298 energy(sigma->0) =-87424983.05419835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.2496642E+08 (-0.1282268E+08)
number of electron 1920.0259905 magnetization
augmentation part 1276.5122468 magnetization
Broyden mixing:
rms(total) = 0.44764E+03 rms(broyden)= 0.44764E+03
rms(prec ) = 0.45454E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0804
0.2835 0.1750 0.1750 0.1538 0.1538 0.1239 0.1199 0.1199 0.1154 0.1154
0.1081 0.1081 0.0725 0.0725 0.0709 0.0709 0.0746 0.0746 0.0841 0.0841
0.0862 0.0862 0.0813 0.0813 0.0778 0.0660 0.0549 0.0549 0.0519 0.0519
0.0479 0.0479 0.0346 0.0383 0.0383 0.0315 0.0315 0.0230 0.0230 0.0056
0.0056 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -86965.45543380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2168.31973638
PAW double counting = 130500.45671669 -131389.12676895
entropy T*S EENTRO = -0.00133871
eigenvalues EBANDS = -62486487.12729816
atomic energy EATOM = 159592.33042534
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62458564.96818890 eV
energy without entropy =-62458564.96685020 energy(sigma->0) =-62458564.96774267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.2256128E+09 (-0.6216861E+08)
number of electron 1942.8343915 magnetization
augmentation part 1276.7534851 magnetization
Broyden mixing:
rms(total) = 0.43269E+03 rms(broyden)= 0.43269E+03
rms(prec ) = 0.44051E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0916
0.2806 0.2806 0.2711 0.2711 0.1725 0.1725 0.1286 0.1286 0.1231 0.1230
0.1230 0.0952 0.0985 0.0985 0.1013 0.1013 0.0837 0.0837 0.0746 0.0884
0.0884 0.0851 0.0778 0.0778 0.0566 0.0566 0.0643 0.0509 0.0509 0.0505
0.0505 0.0312 0.0312 0.0357 0.0357 0.0216 0.0216 0.0088 0.0001 0.0123
0.0508 0.0382 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -89936.30434124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1914.57879841
PAW double counting = 138870.39234387 -140090.29556524
entropy T*S EENTRO = -0.03253192
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 : 9120
total energy-change (2. order) :-0.3211118E+10 (-0.5604914E+09)
number of electron 1902.5904403 magnetization
augmentation part 1216.3961774 magnetization
Broyden mixing:
rms(total) = 0.39290E+03 rms(broyden)= 0.39289E+03
rms(prec ) = 0.40048E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1073
0.4595 0.4595 0.3612 0.3612 0.2891 0.1479 0.1479 0.1462 0.1462 0.1226
0.1186 0.1186 0.0984 0.0984 0.0962 0.0962 0.0945 0.0945 0.0816 0.0816
0.0793 0.0793 0.0871 0.0651 0.0651 0.0705 0.0705 0.0633 0.0588 0.0501
0.0501 0.0493 0.0493 0.0359 0.0359 0.0304 0.0304 0.0287 0.0287 0.0218
0.0218 0.0218 0.0087 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -92669.21869515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2041.65076257
PAW double counting = 144528.20734102 -146035.37979793
entropy T*S EENTRO = -0.03864742
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 : 9304
total energy-change (2. order) : 0.2289464E+10 (-0.4067034E+09)
number of electron 1930.6204140 magnetization
augmentation part 1124.7565576 magnetization
Broyden mixing:
rms(total) = 0.45184E+03 rms(broyden)= 0.45184E+03
rms(prec ) = 0.45455E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1086
0.4561 0.4561 0.3369 0.3369 0.2814 0.1492 0.1492 0.1520 0.1520 0.1133
0.1133 0.1034 0.1034 0.0992 0.0992 0.0805 0.0805 0.0906 0.0906 0.0629
0.0694 0.0694 0.0731 0.0731 0.0588 0.0588 0.0425 0.0425 0.0481 0.0481
0.0282 0.0282 0.0443 0.0443 0.0405 0.0284 0.0178 0.0178 0.0056 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -101046.34056315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2026.41760344
PAW double counting = 185758.78456349 -188297.26146835
entropy T*S EENTRO = -0.04164104
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 : 6888
total energy-change (2. order) :-0.1377235E+11 (-0.1171658E+11)
number of electron 1678.3506073 magnetization
augmentation part 958.4561997 magnetization
Broyden mixing:
rms(total) = 0.40286E+03 rms(broyden)= 0.40283E+03
rms(prec ) = 0.40506E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.4586 0.4586 0.3222 0.3222 0.2835 0.2134 0.2134 0.1580 0.1580 0.1244
0.1096 0.1096 0.0964 0.0964 0.0976 0.0976 0.0896 0.0896 0.0707 0.0673
0.0673 0.0672 0.0672 0.0697 0.0697 0.0484 0.0484 0.0588 0.0588 0.0204
0.0204 0.0350 0.0350 0.0442 0.0442 0.0429 0.0429 0.0031 0.0027 0.0263
0.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -101539.17240683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2119.67496216
PAW double counting = 207190.12597114 -209639.12743505
entropy T*S EENTRO = -0.00509727
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 : 9368
total energy-change (2. order) : 0.1368023E+11 (-0.3629552E+09)
number of electron 1897.6847463 magnetization
augmentation part 1104.1869130 magnetization
Broyden mixing:
rms(total) = 0.46963E+03 rms(broyden)= 0.46961E+03
rms(prec ) = 0.47271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1212
0.4431 0.4431 0.3800 0.3800 0.3657 0.3657 0.2839 0.1507 0.1507 0.1267
0.1239 0.1239 0.1171 0.1171 0.0945 0.0945 0.0979 0.0916 0.0916 0.0706
0.0661 0.0661 0.0685 0.0685 0.0733 0.0733 0.0510 0.0510 0.0602 0.0602
0.0425 0.0425 0.0228 0.0228 0.0450 0.0450 0.0211 0.0211 0.0014 0.0028
0.0360 0.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -101119.77783758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1188.07769269
PAW double counting = 231925.39477733 -234221.65831283
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( 178) ---------------------------------------
eigenvalue-minimisations : 8200
total energy-change (2. order) :-0.1025247E+11 (-0.3112102E+10)
number of electron 1616.1980424 magnetization
augmentation part 915.3225878 magnetization
Broyden mixing:
rms(total) = 0.41317E+03 rms(broyden)= 0.41314E+03
rms(prec ) = 0.41563E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1314
0.5180 0.5180 0.4374 0.4374 0.3735 0.3735 0.2873 0.2873 0.1621 0.1440
0.1440 0.1173 0.1173 0.0998 0.0998 0.1142 0.1142 0.1124 0.0679 0.0678
0.0678 0.0856 0.0856 0.0665 0.0665 0.0713 0.0713 0.0440 0.0440 0.0305
0.0496 0.0496 0.0598 0.0598 0.0100 0.0245 0.0245 0.0027 0.0028 0.0362
0.0362 0.0352 0.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -100955.73820498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2010.43350557
PAW double counting = 242935.66516426 -245366.50192903
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( 179) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.2497371E+12 (-0.1593875E+11)
number of electron 1476.0610314 magnetization
augmentation part 851.5401768 magnetization
Broyden mixing:
rms(total) = 0.39376E+03 rms(broyden)= 0.39376E+03
rms(prec ) = 0.39594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.6169 0.6169 0.4418 0.4418 0.3531 0.3531 0.3513 0.3513 0.2802 0.1504
0.1504 0.1544 0.1203 0.1203 0.1000 0.1000 0.1124 0.1086 0.1086 0.0688
0.0688 0.0676 0.0838 0.0838 0.0665 0.0665 0.0689 0.0689 0.0428 0.0428
0.0290 0.0597 0.0597 0.0475 0.0475 0.0322 0.0322 0.0412 0.0412 0.0057
0.0057 0.0028 0.0267 0.0267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -98654.29795877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 973.20533581
PAW double counting = 287882.37485849 -290097.19618952
entropy T*S EENTRO = 0.01537277
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 : 7312
total energy-change (2. order) :-0.2599645E+12 (-0.4810602E+10)
number of electron 1476.0610314 magnetization
augmentation part 851.5401768 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5974.79711271
Ewald energy TEWEN = -51959.16134040
-Hartree energ DENC = -95207.62020266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.93931015
PAW double counting = 299852.86761246 -301678.79252545
entropy T*S EENTRO = 0.01033956
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)
1-130.8218 2-129.8901 3-142.0555 4-121.0600 5-120.6408
6-117.2187 7-110.7112 8-128.4978 9-129.4454 10-128.0208
11-123.1719 12-123.5387 13-117.2313 14-120.0194 15-134.7202
16-135.0938 17-133.2915 18-130.5174 19-127.7180 20-142.8030
21-130.6431 22-120.8324 23-123.2630 24-124.9743 25-130.4608
26-126.7595 27-126.3945 28-113.5971 29-119.1282 30-139.6035
31-119.4699 32-123.5563 33-127.4607 34-125.9828 35-117.7991
36-120.8124 37-109.1019 38-111.0306 39-123.7776 40-129.8557
41-126.4903 42-120.7589 43-121.6213 44-108.7158 45-121.4988
46-135.2369 47-139.8556 48-132.4246 49-116.9377 50-121.8906
51-139.1780 52-134.3653 53-128.8573 54-128.0297 55-124.4261
56-122.2199 57-121.9511 58-157.9853 59-140.5839 60-131.0976
61-127.0673 62-127.6688 63-121.0996 64-117.9029 65-148.9989
66-136.9364 67-128.7466 68-126.8732 69-124.0609 70-112.7310
71-118.4667 72-117.8875 73-117.4313 74-130.5250 75-127.5873
76-128.3321 77-130.5887 78-127.1876 79-119.3208 80-120.2217
81-136.3248 82-131.4318 83-130.8305 84-129.8459 85-123.6263
86-116.1443 87-116.7971 88-134.4228 89-130.8755 90-128.7749
91-118.0115 92-122.3298 93-119.7115 94-135.0575 95-132.6914
96-126.3373 97-127.6603 98-125.9198 99-126.4386 100-151.4107
101-128.3172 102-127.3764 103-129.2617 104-124.8097 105-131.9030
106-127.7277 107-119.2749 108-120.0846 109-143.8361 110-133.1174
111-134.1815 112-130.9361 113-127.1384 114-121.6595 115-116.6254
116-135.0450 117-131.5323 118-131.2535 119-131.3973 120-129.6642
121-113.1593 122-114.0733 123-134.3665 124-130.1066 125-132.5585
126-129.0688 127-125.1462 128-125.6562 129-112.8732 130-131.4253
131-133.2309 132-128.8493 133-120.4900 134-120.4401 135-141.0204
136-136.8016 137-131.9613 138-127.2546 139-110.2633 140-121.3133
141-143.2835 142-127.1084 143-135.8184 144-130.3340 145-125.7320
146-120.2706 147-118.4717 148-134.1488 149-132.0856 150-133.1493
151-121.0713 152-121.5999 153-139.4901 154-136.2930 155 -55.1052
156-170.8930 157 -80.7870 158 133.7663 159 -85.0070 160 -71.9976
161 -72.6925 162 -81.6526 163-113.3498 164 45.8616 165-105.1387
166 -99.8047 167 14.3596 168 -48.8625 169 -95.3511 170 -88.7771
171-138.6974 172 -47.4418 173 -22.3917 174 -78.2070 175 -56.7049
176 -29.6424 177 36.7322 178 -49.8846 179 -60.1172 180 15.9350
181 -26.8906 182-110.2864 183 -76.1239 184 -34.5487 185 -27.2368
186 12.8582 187 -35.5005 188 52.5250 189 40.6493 190 17.2746
191 -24.8256 192 -81.9478 193 -58.3564 194 -29.1598 195 -90.8689
196 41.5001 197 -44.8231 198 -28.0260 199 7.0017 200 -51.7979
201 -66.2329 202 -16.5486 203-234.4832 204 39.6014 205 -67.0480
206 -61.9136 207 -90.4513 208 -98.7902 209 -22.0606 210 -82.7716
211 -69.8678 212 -72.9908 213 -79.7734 214 -33.3960 215 -60.2269
216 -30.8064 217 -57.6162 218 -9.8186 219 68.6318 220 -55.2987
221 5.4274 222 80.2622 223 -3.6814 224 -21.0352 225 -81.0458
226 31.0212 227 -31.9430 228 -28.0264 229 -27.7386 230 -36.3279
231 -24.7338 232 -43.2889 233 -6.9975 234 -40.4938 235 -19.7705
236 -53.6923 237 -47.3299 238 -14.0953 239 -25.2428 240 -2.4754
241 -33.1122 242 -55.1911 243 -9.8804 244 -22.7231 245 -38.2706
246 -53.7334 247 -22.4803 248 8.8916 249 16.8090 250 11.5819
251 -23.6382 252 -32.1549 253 18.0862 254 -13.5164 255 -28.0299
256 -40.4026 257 -8.8163 258 -23.4877 259 9.2745 260 -8.3417
261 -20.0454 262 -30.1903 263 -47.2874 264 -11.5096 265 -67.3578
266 -38.9026 267 -30.6506 268 -51.0292 269 -33.0677 270 -18.1697
271 -66.3790 272 -22.8172 273 -23.9871 274 4.3684 275 -38.8178
276 -18.2590 277 12.6189 278 -21.7804 279 -1.5765 280 -13.8249
281 -28.9766 282 -4.1730 283 -37.2250 284 -27.5526 285 -51.9961
286 -31.6788
E-fermi : -0.4778 XC(G=0): -11.3884 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
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25 ********** 2.00000
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122 ********** 2.00000
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133 ********** 2.00000
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135 ********** 2.00000
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139 ********** 2.00000
140 ********** 2.00000
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142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
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148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
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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
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176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
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180 ********** 2.00000
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182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
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190 ********** 2.00000
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194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
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198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
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202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
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210 ********** 2.00000
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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
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230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
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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
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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
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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
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373 ********** 2.00000
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375 ********** 2.00000
376 ********** 2.00000
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378 ********** 2.00000
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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
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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
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413 ********** 2.00000
414 ********** 2.00000
415 ********** 2.00000
416 ********** 2.00000
417 ********** 2.00000
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419 ********** 2.00000
420 ********** 2.00000
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422 ********** 2.00000
423 ********** 2.00000
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426 ********** 2.00000
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450 ********** 2.00000
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587 -7979.4283 2.00000
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--------------------------------------------------------------------------------------------------------
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5974.79711 5974.79711 5974.79711
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Hartree195639.12953166101.52598************ -158.19061 -695.20722 -13.65039
E(xc) -6643.15308 -6644.52906 -6654.01097 0.38110 0.11877 0.31742
Local ************************232161.65447 545.61165 200.05761 161.65896
n-local************************************************************************
augment 27780.95376 27833.35011 28215.43872 16.00889 5.68949 -4.85064
Kinetic 20926.37610 21096.31265 21465.31937 -21.92200 -38.10693 -13.52438
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
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length of vectors
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-----------------------------------------------------------------------------------------------
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0.132E+02 0.319E+02 0.455E+03 0.639E+00 0.319E+01 -.127E+03 0.118E+08 0.134E+08 -.648E+07 -.142E+02 -.958E+02 -.345E+03
-.499E+01 -.108E+02 0.133E+03 -.299E+01 0.694E+00 0.127E+01 0.118E+08 -.685E+07 0.347E+06 -.126E+02 -.268E+02 -.105E+03
0.808E+01 -.437E+02 0.596E+02 0.299E+01 -.694E+00 -.127E+01 0.151E+08 0.145E+07 0.854E+07 0.198E+02 0.537E+01 -.732E+02
-.581E+01 0.905E+02 0.679E+03 0.589E+01 -.673E+00 -.261E+03 -.125E+08 -.114E+08 0.288E+06 -.656E-01 -.129E+03 -.459E+03
0.150E+01 -.597E+02 -.672E+03 -.478E+01 0.561E+00 0.260E+03 0.657E+07 0.706E+07 0.153E+08 -.200E+02 0.597E+02 0.431E+03
-.727E+02 0.777E+02 0.519E+03 -.629E+00 -.308E+01 -.129E+03 -.580E+08 0.624E+08 0.118E+09 0.610E+02 -.900E+02 -.414E+03
-.372E+01 -.722E+02 -.220E+03 0.626E+00 0.308E+01 0.129E+03 0.136E+07 0.935E+07 -.105E+08 -.138E+02 0.290E+02 0.121E+03
-.751E+02 0.628E+02 0.676E+03 -.243E+01 0.202E+01 -.336E+03 -.810E+08 0.626E+08 -.893E+08 0.669E+02 -.649E+02 -.345E+03
-.272E+01 -.104E+03 -.755E+03 -.508E+01 -.217E+01 0.336E+03 -.103E+07 0.162E+07 -.162E+07 0.112E+02 0.910E+02 0.439E+03
0.231E+01 -.845E+02 -.305E+03 -.635E+00 -.319E+01 0.127E+03 -.619E+07 0.586E+07 0.370E+07 0.235E+02 0.937E+02 0.172E+03
-.103E+03 -.357E+03 0.551E+03 0.640E+00 0.319E+01 -.127E+03 -.954E+07 0.322E+08 -.852E+07 0.591E+02 0.337E+03 -.383E+03
0.144E+02 -.856E+02 0.175E+03 -.299E+01 0.694E+00 0.127E+01 0.351E+07 0.650E+07 0.396E+07 0.168E+01 0.765E+02 -.184E+03
-.834E+01 -.100E+03 0.662E+02 0.299E+01 -.694E+00 -.127E+01 -.718E+07 -.372E+07 0.229E+06 -.277E+02 0.142E+03 -.116E+03
0.164E+03 -.147E+03 0.574E+03 0.535E+01 -.703E+00 -.260E+03 0.186E+08 -.331E+08 -.634E+07 -.128E+03 0.154E+03 -.318E+03
-.541E+01 -.116E+03 -.593E+03 -.459E+01 0.919E+00 0.261E+03 0.542E+06 0.677E+07 0.963E+07 -.119E+02 0.151E+03 0.347E+03
0.125E+02 -.152E+03 0.353E+03 -.629E+00 -.308E+01 -.129E+03 0.107E+08 -.616E+07 -.251E+07 0.165E+02 0.191E+03 -.238E+03
0.887E+01 -.814E+02 -.209E+03 0.627E+00 0.307E+01 0.129E+03 -.295E+07 -.560E+07 -.113E+07 0.334E+02 0.141E+03 0.802E+02
0.780E+01 -.216E+03 0.657E+03 -.386E+00 0.545E+00 -.333E+03 -.459E+06 0.234E+07 -.301E+06 0.824E+01 0.234E+03 -.346E+03
0.871E+01 -.119E+03 -.663E+03 -.304E+01 -.365E+01 0.333E+03 -.126E+08 -.716E+07 0.247E+08 0.969E+01 0.150E+03 0.379E+03
-.957E+01 -.813E+02 -.278E+03 -.638E+00 -.318E+01 0.127E+03 -.163E+07 0.135E+07 -.427E+07 -.200E+02 0.473E+02 0.159E+03
-.200E+01 -.888E+02 0.364E+03 0.638E+00 0.318E+01 -.127E+03 0.252E+07 0.116E+07 0.434E+07 -.124E+02 0.756E+02 -.233E+03
-.856E+01 -.940E+02 0.913E+02 -.299E+01 0.694E+00 0.127E+01 -.530E+07 -.496E+06 -.650E+07 -.103E+02 0.799E+02 -.119E+03
0.150E+01 -.591E+02 0.103E+02 0.299E+01 -.694E+00 -.127E+01 -.584E+07 0.791E+06 -.503E+07 -.664E+01 0.108E+02 -.310E+02
-.143E+01 -.160E+03 0.559E+03 0.499E+01 -.160E+00 -.260E+03 -.230E+08 0.119E+08 0.154E+08 -.151E+02 0.146E+03 -.324E+03
0.138E+02 -.545E+02 -.515E+03 -.494E+01 0.254E+00 0.262E+03 0.125E+07 -.195E+07 0.366E+07 0.194E+02 0.324E+02 0.296E+03
0.500E+01 -.301E+02 0.282E+03 -.628E+00 -.308E+01 -.129E+03 -.551E+07 0.176E+07 0.364E+07 0.246E+02 -.126E+01 -.176E+03
-.114E+02 -.128E+02 -.213E+03 0.628E+00 0.307E+01 0.129E+03 -.312E+07 -.901E+07 -.253E+07 -.108E+02 -.177E+02 0.767E+02
0.287E+01 -.739E+02 0.572E+03 0.159E+01 0.157E+01 -.332E+03 -.686E+07 0.532E+06 -.234E+07 0.208E+02 0.581E+02 -.245E+03
-.105E+02 -.294E+02 -.586E+03 -.107E+01 -.262E+01 0.332E+03 -.513E+07 -.267E+08 0.597E+07 -.126E+02 0.747E+01 0.281E+03
-----------------------------------------------------------------------------------------------
0.364E+02 0.197E+03 -.260E+04 -.435E-12 -.527E-11 -.369E-11 0.145E+11 -.353E+10 -.808E+10 0.156E+03 -.183E+03 0.226E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.56248 23.43233 8.58705 ******************************************
0.56248 23.43233 16.63337 ******************************************
0.56248 23.43233 12.61021 ******************************************
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 ******************************************
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 ******************************************
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 ****************************1792465.188430
4.18618 22.70007 14.62179 ******************************************
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 1486494.280189****************************
0.28124 11.71617 14.62179 ******************************************
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 ****************************7309598.865901
2.81423 16.10973 18.64495 ******************************************
2.81423 16.10973 6.57547 ******************************************
2.77907 14.64521 12.61021 ******************************************
2.81423 16.10973 14.62179 ******************************************
2.81423 16.10973 10.59863 ******************************************
4.04556 16.84199 8.58705 ******************************************
4.04556 16.84199 16.63337 ******************************************
4.08072 18.30651 18.64495 ******************************************
4.08072 18.30651 6.57547 ******************************************
4.04556 16.84199 12.61021 ******************************************
4.08072 18.30651 14.62179 ******************************************
4.08072 18.30651 10.59863 ******************************************
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 ******************************************
1.40711 8.05486 12.61021 ******************************************
1.44227 9.51938 14.62179 ******************************************
1.44227 9.51938 10.59863 ******************************************
2.67361 10.25165 8.58705 ******************************************
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 ******************************************
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 ******************************************
2.60330 7.32260 6.57547 ******************************************
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 ******************************************
1.23134 0.73226 14.62179 ******************************************
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 **************7896121.840962**************
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 ******************************************
0.71203 1.23504 21.97223 ******************************************
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 **************5244316.240525**************
1.27760 8.05486 3.24820 9212387.785902****************************
3.93178 6.81982 3.24820 ******************************************
0.83307 4.02743 21.97223 ******************************************
3.03393 5.26247 21.97223 ******************************************
3.93741 6.60495 24.13769 ******************************************
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 ******************************************
2.88747 10.84726 21.97223 ******************************************
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 ******************************************
1.46905 8.16230 24.13769 ******************************************
0.49516 9.50478 1.08273 ******************************************
3.08456 10.73982 1.08273 1622324.058878****************************
0.43038 11.97486 1.08273 ******************************************
0.35434 14.87469 21.97223 ******************************************
1.33387 13.31734 3.24820 ******************************************
1.06637 16.10973 3.24820 **************5835996.339084**************
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 ****************************1932501.697890
2.67624 18.90212 21.97223 8048643.0252041812486.960478**************
3.65577 17.34477 3.24820 ******************************************
3.38827 20.13716 3.24820 ******************************************
1.18741 18.90212 3.24820 ******************************************
2.94374 16.10973 21.97223 ******************************************
0.28956 17.34477 21.97223 ******************************************
1.19304 18.68725 24.13769 ******************************************
3.45868 17.45221 24.13769 ******************************************
1.25782 16.21716 24.13769 ******************************************
0.28393 17.55964 1.08273 ****************************6691806.419735
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 **************8292600.8001567877063.746526
2.61146 21.37220 21.97223 ******************************************
3.51495 22.71468 24.13769 ******************************************
0.92554 21.47964 24.13769 **************-361788.840628**************
3.57972 20.24460 24.13769 ******************************************
2.60583 21.58707 1.08273 ****************************5746601.357590
0.34019 22.82211 1.08273 ******************************************
2.54105 24.05716 1.08273 ******************************************
3.36621 0.00000 21.97223 ******************************************
2.39231 1.34248 22.81042 ******************************************
-0.07041 2.68495 2.41001 **************4040735.723327**************
2.39231 1.34248 0.24454 ******************************************
-0.07041 2.68495 24.97589 **************7951448.085183**************
2.39231 1.34248 4.08639 **************5371622.401330**************
-0.07041 2.68495 21.13404 ******************************************
2.32190 4.02743 1.92093 **************4030631.683089**************
2.32190 4.02743 23.29950 **************-114047.816012**************
2.32190 4.02743 4.57547 ******************************************
2.32190 4.02743 20.64495 ******************************************
-0.14082 5.36991 22.81042 ******************************************
2.25149 6.71239 2.41001 ******************************************
-0.14082 5.36991 0.24454 ******************************************
2.25149 6.71239 24.97589 **************8157809.6984457942343.970462
-0.14082 5.36991 4.08639 ******************************************
2.25149 6.71239 21.13404 ******************************************
-0.21123 8.05486 1.92093 **************5797420.667803**************
-0.21123 8.05486 23.29950 ******************************************
-0.21123 8.05486 4.57547 **************7136112.576746**************
-0.21123 8.05486 20.64495 ******************************************
2.18108 9.39734 22.81042 **************8983431.294690**************
-0.28164 10.73982 2.41001 ******************************************
2.18108 9.39734 0.24454 ******************************************
-0.28164 10.73982 24.97589 **************-214893.700472**************
2.18108 9.39734 4.08639 ******************************************
-0.28164 10.73982 21.13404 ******************************************
2.11067 12.08230 1.92093 **************2125215.406616**************
2.11067 12.08230 23.29950 ******************************************
2.11067 12.08230 4.57547 ******************************************
2.11067 12.08230 20.64495 ******************************************
-0.35206 13.42477 22.81042 **************7700277.206702**************
2.04026 14.76725 2.41001 ******************************************
-0.35206 13.42477 0.24454 **************5497143.380760**************
2.04026 14.76725 24.97589 ******************************************
-0.35206 13.42477 4.08639 ************** 912496.794052**************
2.04026 14.76725 21.13404 ******************************************
-0.42247 16.10973 1.92093 ******************************************
-0.42247 16.10973 23.29950 ******************************************
-0.42247 16.10973 4.57547 ******************************************
-0.42247 16.10973 20.64495 ******************************************
1.96985 17.45221 22.81042 ******************************************
-0.49288 18.79468 2.41001 ******************************************
1.96985 17.45221 0.24454 ******************************************
-0.49288 18.79468 24.97589 **************8629644.673920**************
1.96985 17.45221 4.08639 ******************************************
-0.49288 18.79468 21.13404 ******************************************
1.89944 20.13716 1.92093 **************6185081.893637**************
1.89944 20.13716 23.29950 **************6749873.873669**************
1.89944 20.13716 4.57547 ******************************************
1.89944 20.13716 20.64495 **************5189691.221630**************
-0.56329 21.47964 22.81042 ******************************************
1.82902 22.82211 2.41001 ******************************************
-0.56329 21.47964 0.24454 ******************************************
1.82902 22.82211 24.97589 ******************************************
-0.56329 21.47964 4.08639 ******************************************
1.82902 22.82211 21.13404 ******************************************
0.00000 0.00000 1.92093 ******************************************
0.00000 0.00000 23.29950 **************3339253.691210**************
0.00000 0.00000 4.57547 ******************************************
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 : 5568
total energy-change (2. order) : 0.2612914E+12 (-0.2894043E+05)
number of electron 1998.0002012 magnetization
augmentation part 1339.3759303 magnetization
free energy = -0.603675073324E+05 energy without entropy= -0.603674746027E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.6438549E+05 (-0.1866246E+06)
number of electron 1997.9999010 magnetization
augmentation part 302.6833196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
0.6585
free energy = -0.124753000285E+06 energy without entropy= -0.124753000372E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.7204564E+05 (-0.1561318E+06)
number of electron 1998.0002469 magnetization
augmentation part 1008.2586966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
1.1536 0.2593
free energy = -0.527073601314E+05 energy without entropy= -0.527073184693E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) : 0.3778323E+05 (-0.9841614E+04)
number of electron 1998.0001760 magnetization
augmentation part 1178.9828282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.2131 0.4812 0.2588
free energy = -0.149241287509E+05 energy without entropy= -0.149241299661E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 9440
total energy-change (2. order) :-0.2257415E+05 (-0.6901614E+05)
number of electron 1997.9998614 magnetization
augmentation part 451.1585459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
1.2577 0.4483 0.3112 0.3112
free energy = -0.374982810777E+05 energy without entropy= -0.374982656109E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 5968
total energy-change (2. order) : 0.3222854E+05 (-0.1998416E+05)
number of electron 1997.9999410 magnetization
augmentation part 1065.9208878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
0.9462 0.4983 0.4983 0.2838 0.1512
free energy = -0.526974163595E+04 energy without entropy= -0.526973065603E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.1735944E+04 (-0.3826749E+04)
number of electron 1997.9999905 magnetization
augmentation part 918.2631784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3984
0.6549 0.6549 0.4806 0.2936 0.1532 0.1532
free energy = -0.700568609865E+04 energy without entropy= -0.700563215920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 7712
total energy-change (2. order) :-0.5027302E+03 (-0.9808178E+03)
number of electron 1997.9998876 magnetization
augmentation part 877.8785906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3464
0.6294 0.6294 0.3726 0.3726 0.1678 0.1678 0.0852
free energy = -0.750841634838E+04 energy without entropy= -0.750840581621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 7328
total energy-change (2. order) : 0.7486176E+03 (-0.5314962E+03)
number of electron 1997.9999067 magnetization
augmentation part 889.0002896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3141
0.6131 0.6131 0.3571 0.3571 0.2007 0.2007 0.0991 0.0717
free energy = -0.675979878611E+04 energy without entropy= -0.675981807801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 7456
total energy-change (2. order) : 0.5338176E+03 (-0.1593922E+03)
number of electron 1997.9998999 magnetization
augmentation part 892.0991496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2956
0.6114 0.6114 0.3218 0.3218 0.2534 0.2534 0.1131 0.1131 0.0608
free energy = -0.622598121822E+04 energy without entropy= -0.622599772836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 7096
total energy-change (2. order) : 0.1541842E+03 (-0.4644407E+02)
number of electron 1997.9999273 magnetization
augmentation part 887.8131163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
0.6110 0.6110 0.3224 0.3224 0.3015 0.3015 0.1287 0.1287 0.0805 0.0430
free energy = -0.607179703635E+04 energy without entropy= -0.607182827093E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) :-0.1159133E+02 (-0.2784098E+02)
number of electron 1997.9999247 magnetization
augmentation part 900.6401644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2776
0.6123 0.6123 0.3733 0.3733 0.2985 0.2985 0.1452 0.1452 0.0990 0.0578
0.0386
free energy = -0.608338836978E+04 energy without entropy= -0.608332369000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) :-0.6012864E+02 (-0.1825725E+02)
number of electron 1997.9998990 magnetization
augmentation part 897.6166561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
0.6128 0.6128 0.4025 0.4025 0.3008 0.3008 0.1572 0.1572 0.0954 0.0616
0.0416 0.0403
free energy = -0.614351700517E+04 energy without entropy= -0.614350616793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 7336
total energy-change (2. order) : 0.1575259E+03 (-0.1193442E+02)
number of electron 1997.9999076 magnetization
augmentation part 903.4636204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2509
0.6126 0.6126 0.4176 0.4176 0.3018 0.3018 0.1624 0.1624 0.0899 0.0561
0.0561 0.0406 0.0301
free energy = -0.598599111838E+04 energy without entropy= -0.598604897875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 7200
total energy-change (2. order) : 0.1533794E+03 (-0.6681722E+01)
number of electron 1997.9999052 magnetization
augmentation part 909.1799468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2496
0.6139 0.6139 0.4164 0.4164 0.2965 0.2965 0.2008 0.1653 0.1653 0.0862
0.0862 0.0633 0.0399 0.0330
free energy = -0.583261172018E+04 energy without entropy= -0.583255943595E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) :-0.2481268E+03 (-0.3682350E+01)
number of electron 1997.9998972 magnetization
augmentation part 911.7385383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
0.6154 0.6154 0.4564 0.4564 0.3846 0.2917 0.2917 0.1758 0.1758 0.0917
0.0917 0.0651 0.0558 0.0407 0.0330
free energy = -0.608073856447E+04 energy without entropy= -0.608087684289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) :-0.1284935E+03 (-0.4644937E+01)
number of electron 1997.9998982 magnetization
augmentation part 904.8353299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2507
0.6141 0.6141 0.3659 0.3659 0.3635 0.3635 0.2949 0.2949 0.1705 0.1705
0.0978 0.0978 0.0667 0.0577 0.0404 0.0330
free energy = -0.620923208578E+04 energy without entropy= -0.620928867593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) : 0.2112636E+01 (-0.6151495E+01)
number of electron 1997.9999034 magnetization
augmentation part 910.5777636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2844
0.6898 0.6898 0.6114 0.6114 0.3939 0.3939 0.2965 0.2965 0.1822 0.1822
0.1034 0.1034 0.0838 0.0632 0.0599 0.0404 0.0330
free energy = -0.620711944948E+04 energy without entropy= -0.620712232571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 6480
total energy-change (2. order) : 0.1983454E+03 (-0.3195729E+02)
number of electron 1997.9999855 magnetization
augmentation part 915.1481221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3115
0.9462 0.9462 0.6122 0.6122 0.4412 0.4412 0.2998 0.2998 0.2032 0.2032
0.1150 0.1150 0.0877 0.0877 0.0611 0.0611 0.0403 0.0330
free energy = -0.600877405535E+04 energy without entropy= -0.600881017341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) : 0.5154689E+03 (-0.8202934E+02)
number of electron 1998.0004518 magnetization
augmentation part 918.0960003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3297
1.1528 1.1528 0.6154 0.6154 0.4683 0.4683 0.3165 0.3165 0.2140 0.2140
0.1280 0.1280 0.0959 0.0959 0.0877 0.0607 0.0607 0.0403 0.0330
free energy = -0.549330512636E+04 energy without entropy= -0.549319334395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 8112
total energy-change (2. order) : 0.9683729E+03 (-0.1235867E+03)
number of electron 1998.0091215 magnetization
augmentation part 917.0016586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3366
1.2662 1.2662 0.6217 0.6217 0.4663 0.4663 0.3416 0.3416 0.2300 0.2300
0.1462 0.1462 0.1062 0.1062 0.0905 0.0905 0.0609 0.0609 0.0403 0.0330
free energy = -0.452493219343E+04 energy without entropy= -0.452492183545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 8144
total energy-change (2. order) : 0.3928525E+03 (-0.1335427E+03)
number of electron 1998.4765510 magnetization
augmentation part 936.5728031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3430
1.3492 1.3492 0.6464 0.6464 0.4692 0.4692 0.3680 0.3680 0.2501 0.2501
0.1716 0.1716 0.1155 0.1155 0.0924 0.0924 0.0827 0.0609 0.0609 0.0403
0.0330
free energy = -0.413207967313E+04 energy without entropy= -0.413209432739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 7888
total energy-change (2. order) :-0.1468157E+07 (-0.1452997E+03)
number of electron 1993.0591295 magnetization
augmentation part 926.6132409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3422
1.4024 1.4024 0.6605 0.6605 0.4738 0.4738 0.4672 0.3175 0.2604 0.2604
0.1756 0.1756 0.1197 0.1197 0.0959 0.0959 0.0864 0.0847 0.0610 0.0610
0.0403 0.0330
free energy = -0.147228909886E+07 energy without entropy= -0.147228915248E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 8280
total energy-change (2. order) :-0.3422172E+08 (-0.3549333E+08)
number of electron 1978.6437460 magnetization
augmentation part 943.0899240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
1.4138 1.4138 0.6730 0.6730 0.4797 0.4797 0.5059 0.3013 0.2741 0.2741
0.1797 0.1797 0.1400 0.1400 0.1086 0.1086 0.0897 0.0897 0.0808 0.0610
0.0610 0.0403 0.0330
free energy = -0.356940125085E+08 energy without entropy= -0.356940125583E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 6888
total energy-change (2. order) : 0.3565734E+08 (-0.1321829E+04)
number of electron 1959.9795617 magnetization
augmentation part 882.7146821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3317
1.4229 1.4229 0.6798 0.6798 0.4904 0.4904 0.4680 0.3209 0.2828 0.2828
0.1862 0.1862 0.1471 0.1471 0.1127 0.1127 0.0910 0.0910 0.0785 0.0731
0.0610 0.0610 0.0403 0.0330
free energy = -0.366737089714E+05 energy without entropy= -0.366737238611E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.1176568E+04 (-0.6163126E+03)
number of electron 1879.0182032 magnetization
augmentation part 834.3314405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3275
1.4300 1.4300 0.7032 0.7032 0.4954 0.4954 0.4500 0.3130 0.2855 0.2855
0.1814 0.1814 0.1624 0.1624 0.1274 0.1274 0.1026 0.1026 0.0873 0.0873
0.0790 0.0610 0.0610 0.0403 0.0330
free energy = -0.378502765454E+05 energy without entropy= -0.378502302405E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) :-0.1490500E+05 (-0.3680507E+04)
number of electron 1837.4561490 magnetization
augmentation part 731.3356972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3168
1.4259 1.4259 0.7013 0.7013 0.5009 0.5009 0.4538 0.3106 0.2899 0.2899
0.1845 0.1845 0.1635 0.1635 0.1246 0.1246 0.1015 0.1015 0.0878 0.0878
0.0789 0.0610 0.0610 0.0403 0.0330 0.0385
free energy = -0.527552805180E+05 energy without entropy= -0.527553226397E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.1577164E+06 (-0.4560948E+04)
number of electron 1824.6538145 magnetization
augmentation part 641.1007270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3078
1.4210 1.4210 0.7066 0.7066 0.4984 0.4984 0.4728 0.2891 0.2891 0.3003
0.1769 0.1769 0.1622 0.1622 0.1249 0.1249 0.1012 0.1012 0.0874 0.0874
0.0789 0.0610 0.0610 0.0403 0.0330 0.0646 0.0646
free energy = -0.210471683164E+06 energy without entropy= -0.210471619101E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) :-0.4982125E+06 (-0.8890374E+05)
number of electron 1635.4933627 magnetization
augmentation part 428.1730326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2977
1.4205 1.4205 0.7109 0.7109 0.4963 0.4963 0.4802 0.2861 0.2861 0.2965
0.1691 0.1691 0.1649 0.1649 0.1267 0.1267 0.1018 0.1018 0.0871 0.0871
0.0791 0.0610 0.0610 0.0403 0.0330 0.0235 0.0671 0.0671
free energy = -0.708684197346E+06 energy without entropy= -0.708684188971E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.3816122E+05 (-0.2131873E+05)
number of electron 1447.3427599 magnetization
augmentation part 172.0216196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
1.4198 1.4198 0.7097 0.7097 0.4945 0.4945 0.4805 0.2878 0.2878 0.2966
0.1680 0.1680 0.1664 0.1664 0.1268 0.1268 0.1020 0.1020 0.0871 0.0871
0.0790 0.0610 0.0610 0.0403 0.0330 0.0659 0.0659 0.0146 0.0069
free energy = -0.670522978934E+06 energy without entropy= -0.670522979453E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.1290730E+07 (-0.7027519E+06)
number of electron 1329.8938431 magnetization
augmentation part 82.1653309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2799
1.4251 1.4251 0.7204 0.7204 0.5016 0.5016 0.4659 0.2979 0.2897 0.2897
0.1667 0.1667 0.1640 0.1640 0.1268 0.1268 0.1010 0.1010 0.0868 0.0868
0.0792 0.0610 0.0610 0.0630 0.0630 0.0403 0.0330 0.0302 0.0302 0.0091
free energy = -0.196125264661E+07 energy without entropy= -0.196125263683E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.2309709E+06 (-0.9395730E+04)
number of electron 1283.7893033 magnetization
augmentation part 27.1988938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2712
1.4250 1.4250 0.7186 0.7186 0.5012 0.5012 0.4656 0.2982 0.2895 0.2895
0.1676 0.1676 0.1639 0.1639 0.1274 0.1274 0.1012 0.1012 0.0867 0.0867
0.0792 0.0610 0.0610 0.0592 0.0592 0.0403 0.0330 0.0281 0.0281 0.0201
0.0122
free energy = -0.219222350563E+07 energy without entropy= -0.219222352598E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.9875593E+09 (-0.6787715E+08)
number of electron 1208.9827746 magnetization
augmentation part 14.1185576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2639
1.4244 1.4244 0.7191 0.7191 0.5010 0.5010 0.4659 0.2977 0.2892 0.2892
0.1684 0.1684 0.1631 0.1631 0.1275 0.1275 0.1012 0.1012 0.0867 0.0867
0.0792 0.0610 0.0610 0.0605 0.0605 0.0403 0.0330 0.0318 0.0333 0.0333
0.0127 0.0127
free energy = -0.989751517544E+09 energy without entropy= -0.989751517904E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.1129601E+09 (-0.6371096E+08)
number of electron 1248.0893661 magnetization
augmentation part -6.9474317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2581
1.4226 1.4226 0.7202 0.7202 0.5001 0.5001 0.4730 0.2960 0.2883 0.2883
0.1666 0.1666 0.1623 0.1623 0.1269 0.1269 0.1008 0.1008 0.0867 0.0867
0.0481 0.0793 0.0685 0.0685 0.0610 0.0610 0.0391 0.0391 0.0403 0.0330
0.0231 0.0231 0.0165
free energy = -0.110271162790E+10 energy without entropy= -0.110271162854E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.1646199E+09 (-0.3353899E+08)
number of electron 1223.8675793 magnetization
augmentation part -19.9425358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2535
1.4263 1.4263 0.7236 0.7236 0.4921 0.4921 0.4680 0.2984 0.2856 0.2856
0.1588 0.1588 0.1620 0.1620 0.1277 0.1277 0.0905 0.0905 0.1010 0.1010
0.0549 0.0549 0.0866 0.0866 0.0794 0.0610 0.0610 0.0405 0.0405 0.0403
0.0330 0.0184 0.0292 0.0292
free energy = -0.938091704557E+09 energy without entropy= -0.938091705575E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.2088805E+09 (-0.1756390E+08)
number of electron 1186.1229096 magnetization
augmentation part -24.6512744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2474
1.4278 1.4278 0.7243 0.7243 0.4892 0.4892 0.4656 0.3004 0.2856 0.2856
0.1596 0.1596 0.1622 0.1622 0.1282 0.1282 0.0898 0.0898 0.1011 0.1011
0.0475 0.0502 0.0502 0.0866 0.0866 0.0794 0.0610 0.0610 0.0408 0.0408
0.0403 0.0330 0.0187 0.0309 0.0309
free energy = -0.729211162785E+09 energy without entropy= -0.729211164354E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.1043396E+08 (-0.3360193E+08)
number of electron 1221.3352514 magnetization
augmentation part -27.7912710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
1.4322 1.4322 0.7560 0.7560 0.4874 0.4874 0.4369 0.3044 0.2848 0.2848
0.1729 0.1729 0.1460 0.1460 0.1276 0.1276 0.0583 0.0583 0.0935 0.0935
0.1007 0.1007 0.0635 0.0635 0.0865 0.0865 0.0797 0.0445 0.0445 0.0610
0.0610 0.0403 0.0330 0.0188 0.0332 0.0332
free energy = -0.718777198476E+09 energy without entropy= -0.718777203888E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.8065899E+08 (-0.3304653E+07)
number of electron 1230.1563149 magnetization
augmentation part -36.4397294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2406
1.4320 1.4320 0.7624 0.7624 0.4844 0.4844 0.4310 0.3050 0.2839 0.2839
0.1775 0.1775 0.1412 0.1412 0.1270 0.1270 0.1001 0.1001 0.0942 0.0942
0.0654 0.0654 0.0787 0.0787 0.0521 0.0864 0.0864 0.0798 0.0430 0.0430
0.0610 0.0610 0.0403 0.0330 0.0339 0.0339 0.0188
free energy = -0.638118208100E+09 energy without entropy= -0.638118214869E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.1464591E+09 (-0.3881346E+07)
number of electron 1165.1355678 magnetization
augmentation part -21.9353997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2346
1.4318 1.4318 0.7625 0.7625 0.4844 0.4844 0.4308 0.3048 0.2841 0.2841
0.1775 0.1775 0.1411 0.1411 0.1272 0.1272 0.0668 0.0668 0.1002 0.1002
0.0948 0.0948 0.0789 0.0789 0.0529 0.0864 0.0864 0.0798 0.0431 0.0431
0.0610 0.0610 0.0064 0.0403 0.0330 0.0188 0.0338 0.0338
free energy = -0.491659067123E+09 energy without entropy= -0.491659076497E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.4178795E+09 (-0.1300589E+05)
number of electron 1194.5349761 magnetization
augmentation part -32.7534112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2315
1.4319 1.4319 0.7655 0.7655 0.4814 0.4814 0.4324 0.3055 0.2848 0.2848
0.1751 0.1751 0.1364 0.1364 0.1268 0.1268 0.0779 0.0779 0.0835 0.0835
0.1013 0.1013 0.0993 0.0993 0.0567 0.0863 0.0863 0.0798 0.0432 0.0432
0.0610 0.0610 0.0403 0.0330 0.0419 0.0419 0.0188 0.0343 0.0343
free energy = -0.909538535950E+09 energy without entropy= -0.909538545125E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.1778276E+09 (-0.2374139E+08)
number of electron 1220.0285640 magnetization
augmentation part -20.3925109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
1.4331 1.4331 0.7668 0.7668 0.4816 0.4816 0.4323 0.3051 0.2842 0.2842
0.1746 0.1746 0.1370 0.1370 0.1272 0.1272 0.0877 0.0877 0.0712 0.0712
0.1031 0.1031 0.0994 0.0994 0.0533 0.0533 0.0862 0.0862 0.0431 0.0431
0.0798 0.0610 0.0610 0.0403 0.0330 0.0188 0.0344 0.0344 0.0453 0.0453
free energy = -0.731710955529E+09 energy without entropy= -0.731710965209E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.2045121E+10 (-0.1287155E+05)
number of electron 1184.8752048 magnetization
augmentation part -33.7138472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2236
1.4323 1.4323 0.7748 0.7748 0.4839 0.4839 0.4258 0.3042 0.2829 0.2829
0.1732 0.1732 0.1425 0.1425 0.1262 0.1262 0.0898 0.0898 0.0979 0.0979
0.0993 0.0993 0.0759 0.0759 0.0607 0.0607 0.0864 0.0864 0.0798 0.0430
0.0430 0.0610 0.0610 0.0532 0.0532 0.0403 0.0330 0.0341 0.0341 0.0188
0.0322
free energy = -0.277683158941E+10 energy without entropy= -0.277683159712E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.2019030E+10 (-0.1064512E+08)
number of electron 1209.6400640 magnetization
augmentation part -16.7089637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
1.4418 1.4418 0.7747 0.7747 0.4698 0.4698 0.4382 0.3034 0.2817 0.2817
0.1619 0.1619 0.1660 0.1660 0.0874 0.0874 0.1253 0.1253 0.0911 0.0911
0.0579 0.0617 0.0617 0.0885 0.0885 0.0987 0.0987 0.0865 0.0865 0.0430
0.0430 0.0798 0.0708 0.0708 0.0610 0.0610 0.0403 0.0330 0.0188 0.0342
0.0342 0.0451
free energy = -0.757801416311E+09 energy without entropy= -0.757801426104E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.1247254E+09 (-0.1236846E+05)
number of electron 1214.7975129 magnetization
augmentation part -23.3136830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2184
1.4450 1.4450 0.7736 0.7736 0.4703 0.4703 0.4410 0.3032 0.2797 0.2797
0.1667 0.1667 0.1630 0.1630 0.0942 0.0942 0.1260 0.1260 0.0886 0.0886
0.0580 0.0725 0.0725 0.0994 0.0994 0.0861 0.0861 0.0831 0.0831 0.0742
0.0742 0.0798 0.0430 0.0430 0.0610 0.0610 0.0403 0.0330 0.0188 0.0342
0.0342 0.0471 0.0471
free energy = -0.882526848965E+09 energy without entropy= -0.882526857074E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) :-0.4760524E+09 (-0.8172388E+07)
number of electron 1173.5200738 magnetization
augmentation part -1.1923082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2155
1.4503 1.4503 0.7793 0.7793 0.4692 0.4692 0.4361 0.3014 0.2785 0.2785
0.1679 0.1679 0.1541 0.1541 0.1007 0.1007 0.1262 0.1262 0.0820 0.0820
0.0580 0.0874 0.0874 0.0982 0.0982 0.0853 0.0853 0.0860 0.0860 0.0798
0.0678 0.0678 0.0430 0.0430 0.0610 0.0610 0.0635 0.0635 0.0403 0.0330
0.0188 0.0342 0.0342 0.0454
free energy = -0.135857927747E+10 energy without entropy= -0.135857928434E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.5553829E+08 (-0.1297729E+05)
number of electron 1137.5922545 magnetization
augmentation part -3.1463909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1618
1.8919 0.5752 0.3670 0.3670 0.3462 0.3462 0.1897 0.1007 0.1007 0.1467
0.1467 0.0780 0.0780 0.0588 0.1284 0.1284 0.0644 0.0644 0.0630 0.0630
0.0420 0.0420 0.1026 0.1026 0.0705 0.0705 0.0080 0.0878 0.0878 0.0797
0.0717 0.0717 0.0153 0.0357 0.0357 0.0609 0.0609 0.0331 0.0485 0.0399
free energy = -0.130304098938E+10 energy without entropy= -0.130304099300E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.1906300E+09 (-0.4172125E+07)
number of electron 1258.1213754 magnetization
augmentation part 9.9800314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1621
1.9077 0.5647 0.3529 0.3529 0.3492 0.3492 0.2058 0.1059 0.1059 0.1615
0.1615 0.0809 0.0809 0.0590 0.1479 0.1479 0.0598 0.0598 0.0738 0.0738
0.0391 0.0391 0.1068 0.1068 0.0693 0.0693 0.0027 0.0907 0.0907 0.0811
0.0730 0.0730 0.0345 0.0345 0.0168 0.0331 0.0722 0.0398 0.0515 0.0610
0.0610
free energy = -0.111241095652E+10 energy without entropy= -0.111241095662E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.8560236E+09 (-0.1617732E+05)
number of electron 1224.3405900 magnetization
augmentation part 5.9038946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1611
1.9147 0.5524 0.3593 0.3593 0.3469 0.3469 0.2308 0.1069 0.1069 0.1597
0.1597 0.0888 0.0888 0.1559 0.1559 0.0605 0.0491 0.0616 0.0616 0.0742
0.0742 0.0400 0.0400 0.1072 0.1072 0.0683 0.0683 0.0029 0.0906 0.0906
0.0176 0.0358 0.0358 0.0724 0.0724 0.0826 0.0752 0.0331 0.0607 0.0607
0.0523 0.0399
free energy = -0.196843455405E+10 energy without entropy= -0.196843455409E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.5104869E+09 (-0.2570319E+08)
number of electron 1199.0671231 magnetization
augmentation part 21.7765523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1613
1.9182 0.5445 0.3567 0.3567 0.3504 0.3504 0.2571 0.1045 0.1045 0.1077
0.1077 0.1571 0.1571 0.1563 0.1563 0.0814 0.0814 0.0591 0.0643 0.0643
0.0707 0.0707 0.0393 0.0393 0.1066 0.1066 0.0697 0.0697 0.0027 0.0923
0.0893 0.0893 0.0791 0.0730 0.0730 0.0158 0.0343 0.0343 0.0610 0.0610
0.0497 0.0331 0.0398
free energy = -0.247892142151E+10 energy without entropy= -0.247892142646E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.1530910E+10 (-0.1792715E+05)
number of electron 1177.4329965 magnetization
augmentation part 19.1756244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1597
1.9179 0.5597 0.3513 0.3513 0.3553 0.3553 0.2391 0.1305 0.1305 0.1007
0.1007 0.1585 0.1585 0.1560 0.1560 0.0781 0.0781 0.0588 0.0602 0.0602
0.0744 0.0744 0.0383 0.0383 0.1071 0.1071 0.0702 0.0702 0.0008 0.0990
0.0892 0.0892 0.0331 0.0331 0.0195 0.0731 0.0731 0.0798 0.0524 0.0524
0.0610 0.0610 0.0333 0.0399
free energy = -0.400983177212E+10 energy without entropy= -0.400983177684E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.3016598E+10 (-0.4696618E+08)
number of electron 1203.2902471 magnetization
augmentation part 27.4683920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
2.1419 0.2972 0.2972 0.2029 0.1237 0.1237 0.1753 0.1753 0.1613 0.1613
0.0886 0.0886 0.0730 0.0730 0.0639 0.0732 0.0732 0.0507 0.0507 0.0278
0.0384 0.0384 0.1035 0.1035 0.0698 0.0698 0.0509 0.0509 0.0845 0.0845
0.0128 0.0723 0.0723 0.0346 0.0346 0.0329 0.0653 0.0653 0.0604 0.0478
free energy = -0.702643003328E+10 energy without entropy= -0.702643004217E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.5840833E+10 (-0.1096995E+05)
number of electron 1199.5680844 magnetization
augmentation part 35.6111274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1412
2.1442 0.2887 0.2887 0.1612 0.1612 0.1184 0.1184 0.1716 0.1716 0.1629
0.1629 0.0918 0.0918 0.0796 0.0796 0.0674 0.0683 0.0683 0.0733 0.0733
0.0287 0.0287 0.1029 0.1029 0.0404 0.0404 0.0680 0.0680 0.0117 0.0117
0.0845 0.0845 0.0329 0.0329 0.0330 0.0689 0.0689 0.0642 0.0642 0.0568
0.0503
free energy = -0.118559662405E+10 energy without entropy= -0.118559662847E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.4925461E+08 (-0.3469335E+08)
number of electron 1164.7957912 magnetization
augmentation part 49.2960682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1392
2.1379 0.2912 0.2912 0.1424 0.1424 0.1954 0.1767 0.1767 0.1562 0.1562
0.0943 0.0943 0.0782 0.0782 0.0706 0.0658 0.0658 0.0726 0.0726 0.1132
0.1132 0.0302 0.0302 0.0162 0.0162 0.0771 0.0771 0.0428 0.0428 0.0909
0.0909 0.0865 0.0131 0.0468 0.0468 0.0680 0.0341 0.0566 0.0566 0.0549
0.0400 0.0453
free energy = -0.123485123064E+10 energy without entropy= -0.123485123295E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.8354849E+08 (-0.8094547E+07)
number of electron 1099.4481727 magnetization
augmentation part 55.7982392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1378
2.1389 0.2904 0.2904 0.1518 0.1518 0.1775 0.1775 0.1764 0.1521 0.1521
0.0950 0.0950 0.0765 0.0765 0.0697 0.0651 0.0651 0.0711 0.0711 0.1091
0.1091 0.0825 0.0825 0.0303 0.0303 0.0196 0.0196 0.0458 0.0458 0.0922
0.0922 0.0902 0.0140 0.0741 0.0741 0.0587 0.0587 0.0370 0.0370 0.0571
0.0336 0.0477 0.0391
free energy = -0.115130273612E+10 energy without entropy= -0.115130273889E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.1518239E+09 (-0.4247669E+07)
number of electron 1166.2733192 magnetization
augmentation part 50.4164682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1372
2.1424 0.2902 0.2902 0.1454 0.1454 0.1786 0.1786 0.1470 0.1470 0.0937
0.0937 0.0849 0.0849 0.1502 0.1502 0.0733 0.0733 0.0645 0.0645 0.0719
0.0719 0.0910 0.0910 0.0275 0.1011 0.1011 0.0332 0.0332 0.0888 0.0888
0.0496 0.0496 0.0072 0.0809 0.0751 0.0347 0.0347 0.0172 0.0597 0.0597
0.0534 0.0534 0.0301 0.0320
free energy = -0.130312658912E+10 energy without entropy= -0.130312659108E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) :-0.2288121E+10 (-0.6105007E+08)
number of electron 1178.6567889 magnetization
augmentation part 138.6737604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1332
1.9631 0.2045 0.2045 0.1757 0.1757 0.1947 0.1473 0.1473 0.1104 0.0888
0.0888 0.0865 0.0865 0.0778 0.0778 0.1119 0.1119 0.0694 0.0694 0.1002
0.1002 0.0286 0.0413 0.0413 0.0480 0.0480 0.0724 0.0724 0.0806 0.0806
0.0673 0.0673 0.0681 0.0324 0.0324 0.0485 0.0308 0.0308 0.0230 0.0230
free energy = -0.359124794446E+10 energy without entropy= -0.359124794461E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.1900811E+10 (-0.2571235E+07)
number of electron 1253.5828943 magnetization
augmentation part 68.4546568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1347
1.9575 0.2120 0.2120 0.1995 0.1995 0.1430 0.1867 0.1416 0.1416 0.0892
0.0892 0.0869 0.0744 0.0778 0.0778 0.1269 0.1269 0.0700 0.0700 0.1034
0.0981 0.0981 0.0292 0.0410 0.0410 0.0491 0.0491 0.0735 0.0735 0.0808
0.0808 0.0690 0.0690 0.0643 0.0278 0.0278 0.0485 0.0335 0.0335 0.0165
0.0315
free energy = -0.169043701466E+10 energy without entropy= -0.169043701466E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 7592
total energy-change (2. order) :-0.9201475E+12 (-0.2671827E+12)
number of electron 1560.3790479 magnetization
augmentation part 308.3249371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1314
1.9344 0.2112 0.2112 0.2025 0.2025 0.1495 0.1952 0.1455 0.1455 0.0892
0.0892 0.0873 0.0711 0.0781 0.0781 0.1191 0.1191 0.0696 0.0696 0.0315
0.0409 0.0409 0.0476 0.0476 0.0689 0.0689 0.0919 0.0919 0.0923 0.0273
0.0273 0.0791 0.0791 0.0696 0.0696 0.0677 0.0136 0.0352 0.0352 0.0496
0.0367 0.0367
free energy = -0.921837895694E+12 energy without entropy= -0.921837895694E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 5984
total energy-change (2. order) : 0.9218361E+12 (-0.6379740E+05)
number of electron 1320.2694118 magnetization
augmentation part 115.2063405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1299
1.9319 0.2168 0.2168 0.1916 0.1916 0.1882 0.1220 0.1561 0.1561 0.0934
0.0934 0.0735 0.0778 0.0778 0.0764 0.0764 0.1234 0.1234 0.0404 0.0721
0.0721 0.0377 0.0377 0.0478 0.0478 0.0288 0.0288 0.0689 0.0689 0.0939
0.0939 0.0899 0.0773 0.0773 0.0679 0.0679 0.0681 0.0149 0.0327 0.0327
0.0497 0.0415 0.0415
free energy = -0.175315688574E+07 energy without entropy= -0.175315684649E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.7232143E+09 (-0.5161334E+07)
number of electron 1359.1249689 magnetization
augmentation part 192.8085619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1281
1.9310 0.2026 0.2026 0.1933 0.1933 0.1933 0.1248 0.1248 0.1026 0.1026
0.1555 0.1555 0.0785 0.0773 0.0773 0.1265 0.1265 0.0433 0.0678 0.0678
0.0422 0.0422 0.0768 0.0768 0.0945 0.0945 0.0538 0.0538 0.0343 0.0343
0.0904 0.0827 0.0827 0.0107 0.0107 0.0712 0.0632 0.0632 0.0134 0.0330
0.0330 0.0475 0.0417 0.0417
free energy = -0.724967423292E+09 energy without entropy= -0.724967423305E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 61) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.8213030E+07 (-0.1183104E+05)
number of electron 1203.3638835 magnetization
augmentation part 116.4473648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1204
1.6870 0.1632 0.1632 0.1713 0.1713 0.1740 0.1740 0.1633 0.0913 0.0913
0.1199 0.1199 0.0771 0.0771 0.0959 0.0959 0.0579 0.0896 0.0439 0.0548
0.0548 0.0713 0.0713 0.0735 0.0735 0.0647 0.0647 0.0534 0.0534 0.0336
0.0336 0.0053 0.0300 0.0300 0.0364 0.0364 0.0504 0.0393 0.0393 0.0203
free energy = -0.733180452876E+09 energy without entropy= -0.733180453156E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 62) ---------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.6818553E+09 (-0.7374402E+07)
number of electron 1301.8025988 magnetization
augmentation part 144.5292206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
1.6828 0.1942 0.1942 0.2028 0.1803 0.1803 0.1704 0.1704 0.0879 0.0879
0.1190 0.1190 0.1109 0.1109 0.1110 0.0779 0.0779 0.0631 0.0709 0.0709
0.0420 0.0501 0.0501 0.0845 0.0712 0.0712 0.0719 0.0719 0.0329 0.0329
0.0499 0.0499 0.0078 0.0409 0.0409 0.0241 0.0241 0.0503 0.0384 0.0384
0.0218
free energy = -0.141503573562E+10 energy without entropy= -0.141503573597E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 63) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) : 0.3800373E+09 (-0.1351257E+05)
number of electron 1145.7075903 magnetization
augmentation part 57.4736300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1268
1.6794 0.2247 0.2247 0.1989 0.1989 0.1841 0.1841 0.1464 0.1464 0.1371
0.1371 0.0859 0.0859 0.1193 0.1193 0.1255 0.0780 0.0780 0.0549 0.0547
0.0547 0.0720 0.0720 0.0873 0.0694 0.0694 0.0733 0.0733 0.0283 0.0348
0.0348 0.0502 0.0502 0.0134 0.0425 0.0425 0.0498 0.0250 0.0250 0.0391
0.0391 0.0167
free energy = -0.103499843692E+10 energy without entropy= -0.103499843732E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 64) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) :-0.1939942E+09 (-0.4161101E+08)
number of electron 1180.6548863 magnetization
augmentation part 64.8607173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1323
1.6905 0.3062 0.3062 0.1745 0.1745 0.2134 0.1812 0.1812 0.1566 0.1566
0.1074 0.1074 0.0897 0.0897 0.1195 0.1195 0.1195 0.0755 0.0755 0.1070
0.1070 0.0485 0.0736 0.0736 0.0837 0.0760 0.0760 0.0368 0.0368 0.0511
0.0511 0.0278 0.0278 0.0073 0.0073 0.0600 0.0600 0.0384 0.0384 0.0521
0.0379 0.0379 0.0284
free energy = -0.122899265556E+10 energy without entropy= -0.122899265688E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 65) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.1407242E+09 (-0.1505155E+07)
number of electron 1220.7170785 magnetization
augmentation part 71.8118106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1344
1.6878 0.3327 0.3327 0.2792 0.2132 0.1874 0.1874 0.1445 0.1445 0.1468
0.1468 0.0919 0.0919 0.1203 0.1203 0.1209 0.1209 0.0678 0.0740 0.0740
0.0482 0.1080 0.0749 0.0749 0.0783 0.0783 0.0379 0.0379 0.0322 0.0322
0.0513 0.0513 0.0836 0.0727 0.0727 0.0035 0.0424 0.0424 0.0131 0.0411
0.0411 0.0439 0.0330 0.0330
free energy = -0.108826850528E+10 energy without entropy= -0.108826850619E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 66) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.3120387E+09 (-0.1121441E+08)
number of electron 1204.2147920 magnetization
augmentation part 90.4803886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1092
0.8728 0.3291 0.3291 0.2870 0.2083 0.1660 0.1660 0.1304 0.1304 0.1057
0.1057 0.1110 0.1110 0.0854 0.0854 0.0942 0.0942 0.0728 0.0728 0.0816
0.0592 0.0592 0.0630 0.0630 0.0537 0.0537 0.0413 0.0413 0.0298 0.0298
0.0462 0.0372 0.0372 0.0274 0.0274 0.0219 0.0219 0.0039 0.0006 0.0123
free energy = -0.776229785024E+09 energy without entropy= -0.776229785764E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 67) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.5962349E+09 (-0.3967304E+06)
number of electron 1392.8548220 magnetization
augmentation part 254.2191957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1088
0.9061 0.3302 0.3302 0.2864 0.1895 0.1311 0.1311 0.1483 0.1483 0.1069
0.1069 0.1204 0.1204 0.0860 0.0860 0.1163 0.1035 0.1035 0.0718 0.0718
0.0563 0.0563 0.0458 0.0458 0.0530 0.0530 0.0589 0.0589 0.0231 0.0231
0.0446 0.0446 0.0461 0.0125 0.0219 0.0219 0.0317 0.0272 0.0272 0.0021
0.0119
free energy = -0.179994901476E+09 energy without entropy= -0.179994901482E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 68) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) :-0.3744601E+09 (-0.5304053E+06)
number of electron 1314.4574301 magnetization
augmentation part 191.4126448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.9123 0.3314 0.3314 0.2880 0.2003 0.1655 0.1655 0.1334 0.1334 0.1288
0.1288 0.0999 0.0999 0.0918 0.0918 0.1125 0.0706 0.0706 0.0941 0.0941
0.0829 0.0829 0.0493 0.0493 0.0547 0.0547 0.0556 0.0556 0.0600 0.0600
0.0216 0.0216 0.0461 0.0377 0.0377 0.0292 0.0292 0.0112 0.0235 0.0235
0.0014 0.0144
free energy = -0.554455037019E+09 energy without entropy= -0.554455036984E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 69) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.2379168E+09 (-0.7141866E+06)
number of electron 1317.3926108 magnetization
augmentation part 217.4786772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1116
0.9123 0.3274 0.3274 0.2891 0.1920 0.1430 0.1430 0.1399 0.1399 0.1421
0.1421 0.1433 0.1433 0.1200 0.0978 0.0978 0.0902 0.0902 0.0732 0.0732
0.0938 0.0938 0.0568 0.0568 0.0478 0.0478 0.0537 0.0537 0.0630 0.0630
0.0167 0.0188 0.0188 0.0278 0.0278 0.0381 0.0381 0.0458 0.0409 0.0020
0.0142 0.0254 0.0254
free energy = -0.316538242972E+09 energy without entropy= -0.316538243033E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 70) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.4519485E+08 (-0.4989701E+06)
number of electron 1374.2136479 magnetization
augmentation part 241.0810372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1143
0.9166 0.3275 0.3275 0.2696 0.1914 0.1914 0.1926 0.1479 0.1479 0.1585
0.1585 0.1396 0.1396 0.1006 0.1006 0.0893 0.0893 0.1154 0.1154 0.0659
0.0659 0.0862 0.0862 0.0489 0.0489 0.0552 0.0552 0.0546 0.0546 0.0669
0.0669 0.0610 0.0239 0.0239 0.0459 0.0378 0.0378 0.0121 0.0244 0.0244
0.0239 0.0239 0.0133 0.0015
free energy = -0.361733090560E+09 energy without entropy= -0.361733090634E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 71) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.3663021E+08 (-0.1453599E+06)
number of electron 1313.7901501 magnetization
augmentation part 192.6366863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1201
0.8754 0.3181 0.3181 0.2228 0.1999 0.1999 0.1899 0.1456 0.1456 0.1544
0.1544 0.1119 0.1119 0.0999 0.1476 0.1476 0.1126 0.1126 0.0999 0.0999
0.0981 0.0981 0.0667 0.0667 0.0466 0.0466 0.0570 0.0570 0.0450 0.0450
0.0439 0.0170 0.0170 0.0286 0.0286 0.0332 0.0055 0.0055 0.0061 0.0231
free energy = -0.325102882843E+09 energy without entropy= -0.325102882906E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 72) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) : 0.2872289E+09 (-0.5871444E+07)
number of electron 1618.0425656 magnetization
augmentation part 785.1309750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1247
0.8432 0.3267 0.2893 0.2893 0.2263 0.2171 0.2171 0.1513 0.1513 0.1723
0.1561 0.1561 0.1612 0.1612 0.1144 0.1144 0.1032 0.1150 0.1150 0.1027
0.1027 0.0981 0.0891 0.0667 0.0667 0.0560 0.0560 0.0436 0.0436 0.0470
0.0470 0.0477 0.0291 0.0291 0.0158 0.0158 0.0337 0.0057 0.0057 0.0068
0.0220
free energy = -0.378739548648E+08 energy without entropy= -0.378739548706E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 73) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.3693638E+08 (-0.3692746E+05)
number of electron 1738.0643309 magnetization
augmentation part 974.2863364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1266
0.7951 0.2900 0.2900 0.2306 0.2712 0.2712 0.2256 0.2256 0.1984 0.1511
0.1511 0.1621 0.1621 0.1158 0.1158 0.1578 0.1578 0.1022 0.1072 0.1072
0.1039 0.1039 0.1027 0.0660 0.0660 0.0811 0.0462 0.0462 0.0561 0.0561
0.0465 0.0465 0.0512 0.0290 0.0290 0.0147 0.0147 0.0327 0.0051 0.0051
0.0058 0.0222
free energy = -0.937578805082E+06 energy without entropy= -0.937578814926E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 74) ---------------------------------------
eigenvalue-minimisations : 7456
total energy-change (2. order) :-0.4896388E+08 (-0.2913982E+07)
number of electron 1752.6651147 magnetization
augmentation part 1040.9454864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1280
0.7675 0.3203 0.2970 0.2970 0.2289 0.2524 0.2524 0.2188 0.2188 0.1458
0.1458 0.1683 0.1576 0.1576 0.1196 0.1196 0.1370 0.1370 0.1031 0.1127
0.1127 0.1012 0.1012 0.0924 0.0924 0.0669 0.0669 0.0566 0.0566 0.0511
0.0511 0.0414 0.0414 0.0481 0.0306 0.0306 0.0189 0.0346 0.0123 0.0051
0.0051 0.0067 0.0218
free energy = -0.499014617106E+08 energy without entropy= -0.499014616726E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 75) ---------------------------------------
eigenvalue-minimisations : 6376
total energy-change (2. order) : 0.4898606E+08 (-0.1178474E+05)
number of electron 1821.7315022 magnetization
augmentation part 1100.7878932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1325
0.7547 0.3040 0.3040 0.2316 0.2476 0.2476 0.2612 0.2612 0.2523 0.1937
0.1937 0.1635 0.1635 0.1692 0.1692 0.1479 0.1479 0.1342 0.1342 0.1139
0.1139 0.0981 0.1026 0.1026 0.0904 0.0904 0.0644 0.0644 0.0578 0.0578
0.0446 0.0446 0.0484 0.0484 0.0476 0.0342 0.0272 0.0272 0.0151 0.0151
0.0059 0.0059 0.0056 0.0220
free energy = -0.915403250656E+06 energy without entropy= -0.915403401135E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 76) ---------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) :-0.4237246E+08 (-0.2286467E+07)
number of electron 1831.2336948 magnetization
augmentation part 1072.7909531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1391
0.7024 0.3303 0.3303 0.2899 0.2899 0.2320 0.2714 0.2714 0.2016 0.2016
0.1788 0.1788 0.1587 0.1587 0.1916 0.1916 0.1407 0.1407 0.0957 0.1079
0.1079 0.0644 0.0644 0.0680 0.0680 0.0530 0.0530 0.0692 0.0692 0.0591
0.0591 0.0320 0.0372 0.0275 0.0275 0.0052 0.0017 0.0112 0.0112 0.0096
free energy = -0.432878659314E+08 energy without entropy= -0.432878659505E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 77) ---------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) :-0.3836338E+09 (-0.4258955E+09)
number of electron 1884.3080278 magnetization
augmentation part 1132.4495697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1505
0.7147 0.3664 0.3664 0.3980 0.3980 0.2255 0.2640 0.2640 0.2149 0.2149
0.2599 0.2599 0.1540 0.1540 0.1881 0.1881 0.1825 0.1014 0.1452 0.1452
0.0636 0.0636 0.0947 0.0947 0.0654 0.0654 0.0522 0.0522 0.0581 0.0581
0.0632 0.0632 0.0329 0.0348 0.0348 0.0291 0.0031 0.0031 0.0114 0.0114
0.0096
free energy = -0.426921632277E+09 energy without entropy= -0.426921632255E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 78) ---------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) : 0.3007272E+09 (-0.7301270E+04)
number of electron 1748.8039362 magnetization
augmentation part 1009.5360312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1521
0.7121 0.3769 0.3769 0.4072 0.4072 0.2287 0.2539 0.2539 0.2581 0.2581
0.2249 0.2249 0.1930 0.1930 0.1522 0.1522 0.1628 0.1628 0.1544 0.1544
0.0993 0.0999 0.0999 0.0625 0.0625 0.0663 0.0663 0.0527 0.0527 0.0653
0.0653 0.0608 0.0608 0.0327 0.0376 0.0295 0.0295 0.0031 0.0031 0.0111
0.0111 0.0096
free energy = -0.126194448443E+09 energy without entropy= -0.126194448460E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 79) ---------------------------------------
eigenvalue-minimisations : 6264
total energy-change (2. order) : 0.1045007E+09 (-0.2014243E+08)
number of electron 1859.5539592 magnetization
augmentation part 1027.7609199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1578
0.7129 0.3786 0.3786 0.4061 0.4061 0.3133 0.3133 0.2230 0.2525 0.2525
0.2702 0.2702 0.1872 0.1872 0.1644 0.1644 0.1925 0.1755 0.1755 0.1413
0.1413 0.1000 0.1001 0.1001 0.0592 0.0592 0.0536 0.0536 0.0609 0.0609
0.0753 0.0753 0.0566 0.0566 0.0328 0.0356 0.0304 0.0304 0.0032 0.0032
0.0104 0.0104 0.0098
free energy = -0.216937070896E+08 energy without entropy= -0.216937070643E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 80) ---------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.2034904E+08 (-0.2636240E+06)
number of electron 1665.3425505 magnetization
augmentation part 882.9617834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1646
0.6574 0.3747 0.3747 0.4020 0.4020 0.4144 0.4144 0.2849 0.2849 0.2189
0.2653 0.2653 0.2194 0.2194 0.1879 0.1879 0.1909 0.1909 0.1578 0.1578
0.1016 0.1354 0.1354 0.1024 0.1024 0.0647 0.0647 0.0541 0.0541 0.0648
0.0648 0.0770 0.0770 0.0584 0.0584 0.0266 0.0356 0.0288 0.0288 0.0037
0.0037 0.0111 0.0111 0.0077
free energy = -0.134467021607E+07 energy without entropy= -0.134467020014E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 81) ---------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) :-0.5859158E+08 (-0.1421328E+08)
number of electron 1605.4363564 magnetization
augmentation part 815.0599445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1660
0.7647 0.3705 0.3705 0.3807 0.3807 0.3812 0.3812 0.2507 0.2507 0.2912
0.2912 0.1908 0.1671 0.1671 0.1979 0.1979 0.1324 0.1324 0.1619 0.1619
0.1363 0.1363 0.0868 0.1033 0.1033 0.0511 0.0511 0.0684 0.0684 0.0411
0.0411 0.0152 0.0152 0.0211 0.0211 0.0020 0.0163 0.0163 0.0158 0.0069
free energy = -0.599362454610E+08 energy without entropy= -0.599362454444E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 82) ---------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) :-0.8270751E+09 (-0.3962027E+08)
number of electron 1540.0109479 magnetization
augmentation part 737.2367435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1699
0.7864 0.3687 0.3687 0.3854 0.3854 0.4058 0.4058 0.2551 0.2551 0.2920
0.2920 0.1874 0.2313 0.2222 0.2222 0.1670 0.1670 0.1283 0.1283 0.1584
0.1584 0.0878 0.1172 0.1172 0.1089 0.1089 0.0535 0.0535 0.0686 0.0686
0.0385 0.0385 0.0151 0.0151 0.0226 0.0226 0.0018 0.0174 0.0174 0.0151
0.0074
free energy = -0.887011346354E+09 energy without entropy= -0.887011346329E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 83) ---------------------------------------
eigenvalue-minimisations : 5464
total energy-change (2. order) :-0.2135757E+09 (-0.1187866E+05)
number of electron 1256.3661471 magnetization
augmentation part 559.0019277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1760
0.8443 0.3693 0.3693 0.3905 0.3905 0.3654 0.3654 0.3495 0.3495 0.2508
0.2508 0.2870 0.2870 0.1871 0.1689 0.1689 0.2223 0.2040 0.1254 0.1254
0.1563 0.1563 0.0880 0.1242 0.1242 0.1075 0.1075 0.0541 0.0541 0.0685
0.0685 0.0393 0.0393 0.0148 0.0148 0.0223 0.0223 0.0016 0.0173 0.0173
0.0150 0.0076
free energy = -0.110058705495E+10 energy without entropy= -0.110058705491E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 84) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) :-0.6027085E+10 (-0.6188092E+05)
number of electron 1515.6453226 magnetization
augmentation part 789.8489889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1797
0.8613 0.4551 0.4551 0.3697 0.3697 0.3883 0.3883 0.2524 0.2524 0.3068
0.3068 0.2864 0.2864 0.1877 0.2574 0.1693 0.1693 0.2004 0.2004 0.1244
0.1244 0.1542 0.1542 0.0868 0.1287 0.1287 0.1054 0.1054 0.0541 0.0541
0.0678 0.0678 0.0394 0.0394 0.0148 0.0148 0.0218 0.0218 0.0017 0.0163
0.0163 0.0147 0.0088
free energy = -0.712767175688E+10 energy without entropy= -0.712767175690E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 85) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.5682603E+10 (-0.8070222E+09)
number of electron 1535.6019806 magnetization
augmentation part 659.0508552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1794
0.8694 0.4555 0.4555 0.3644 0.3644 0.3870 0.3870 0.3270 0.3270 0.2550
0.2550 0.1868 0.2756 0.2756 0.2462 0.1689 0.1689 0.2126 0.2126 0.1250
0.1250 0.0866 0.1447 0.1447 0.1455 0.1358 0.1220 0.1058 0.1058 0.0541
0.0541 0.0675 0.0675 0.0147 0.0147 0.0352 0.0352 0.0281 0.0281 0.0181
0.0181 0.0155 0.0010 0.0058
free energy = -0.144506908875E+10 energy without entropy= -0.144506908871E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 86) ---------------------------------------
eigenvalue-minimisations : 5576
total energy-change (2. order) :-0.1437749E+11 (-0.2893468E+09)
number of electron 1215.8432278 magnetization
augmentation part 487.1134136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1867
0.7742 0.4436 0.4436 0.3464 0.3464 0.3908 0.3908 0.3376 0.2776 0.2776
0.2980 0.2980 0.1865 0.2212 0.2212 0.1680 0.1680 0.2034 0.2034 0.1709
0.1709 0.1767 0.1380 0.0817 0.0817 0.0644 0.1072 0.1072 0.0773 0.0773
0.0252 0.0257 0.0257 0.0015 0.0022 0.0377 0.0377 0.0104 0.0255 0.0255
free energy = -0.158225606127E+11 energy without entropy= -0.158225606127E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 87) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.1113472E+11 (-0.9101007E+07)
number of electron 1491.9110082 magnetization
augmentation part 665.2474597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1893
0.7758 0.4533 0.4533 0.4024 0.4024 0.3462 0.3462 0.2843 0.2843 0.1879
0.2984 0.2984 0.1704 0.1704 0.2655 0.2422 0.2422 0.2109 0.2109 0.1980
0.1980 0.1800 0.1800 0.1569 0.0837 0.0837 0.0644 0.1020 0.1020 0.0779
0.0779 0.0252 0.0384 0.0384 0.0266 0.0266 0.0028 0.0028 0.0059 0.0228
0.0228
free energy = -0.468784182439E+10 energy without entropy= -0.468784182439E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 88) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.3675910E+10 (-0.8382798E+08)
number of electron 1315.3723689 magnetization
augmentation part 527.8731131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1917
0.7342 0.4677 0.4677 0.4004 0.4004 0.3424 0.3424 0.3796 0.2937 0.2937
0.1861 0.2874 0.2874 0.2815 0.2815 0.2033 0.2033 0.1713 0.1713 0.1974
0.1974 0.1934 0.1934 0.1388 0.1388 0.0824 0.0824 0.0645 0.0962 0.0962
0.0770 0.0770 0.0253 0.0291 0.0291 0.0349 0.0349 0.0026 0.0022 0.0087
0.0272 0.0272
free energy = -0.101193142971E+10 energy without entropy= -0.101193142969E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 89) ---------------------------------------
eigenvalue-minimisations : 5480
total energy-change (2. order) :-0.4195582E+10 (-0.6547684E+08)
number of electron 1308.7042389 magnetization
augmentation part 540.0903605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1932
0.7327 0.4617 0.4617 0.3449 0.3449 0.3747 0.3747 0.3158 0.3158 0.3643
0.1866 0.2577 0.2577 0.2688 0.2688 0.2750 0.2750 0.1690 0.1690 0.1940
0.1940 0.2136 0.1874 0.1874 0.1502 0.1502 0.0862 0.0862 0.0645 0.1015
0.1015 0.0783 0.0783 0.0249 0.0281 0.0281 0.0356 0.0356 0.0012 0.0012
0.0078 0.0262 0.0262
free energy = -0.520751363623E+10 energy without entropy= -0.520751363626E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 90) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.3165745E+10 (-0.7091587E+04)
number of electron 1308.3509179 magnetization
augmentation part 526.8665205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1939
0.7189 0.4584 0.4584 0.3454 0.3454 0.3897 0.3897 0.3372 0.3372 0.2840
0.2840 0.3537 0.1842 0.2850 0.2850 0.2609 0.2609 0.1692 0.1692 0.2244
0.1911 0.1911 0.1643 0.1643 0.1839 0.1476 0.1476 0.0868 0.0868 0.0644
0.0996 0.0996 0.0759 0.0759 0.0249 0.0404 0.0404 0.0272 0.0272 0.0225
0.0212 0.0022 0.0022 0.0045
free energy = -0.204176815494E+10 energy without entropy= -0.204176815500E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 91) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) :-0.9453113E+10 (-0.7778110E+09)
number of electron 1329.7393882 magnetization
augmentation part 574.3018537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1977
0.6353 0.4403 0.4403 0.3854 0.3854 0.3317 0.3317 0.3794 0.3794 0.2707
0.2707 0.2998 0.2901 0.2901 0.2666 0.2666 0.1132 0.1132 0.1573 0.1573
0.2072 0.2072 0.1726 0.1726 0.1739 0.1398 0.1182 0.1182 0.0792 0.0738
0.0738 0.0231 0.0231 0.0366 0.0366 0.0026 0.0026 0.0099 0.0184 0.0150
free energy = -0.114948807644E+11 energy without entropy= -0.114948807645E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 92) ---------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) : 0.1001285E+11 (-0.6810692E+06)
number of electron 1382.5654681 magnetization
augmentation part 579.9168248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2010
0.6292 0.4554 0.4554 0.4110 0.4110 0.3340 0.3340 0.3754 0.3754 0.2889
0.2889 0.2988 0.2988 0.2624 0.2624 0.2497 0.2497 0.1603 0.1603 0.1117
0.1117 0.2070 0.2070 0.2075 0.2075 0.1594 0.1083 0.1083 0.1223 0.0770
0.0770 0.0735 0.0228 0.0228 0.0373 0.0373 0.0008 0.0008 0.0121 0.0121
0.0181
free energy = -0.148202897466E+10 energy without entropy= -0.148202897466E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 93) ---------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) :-0.4023092E+10 (-0.8448674E+09)
number of electron 1177.5797143 magnetization
augmentation part 441.8536138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2079
0.6459 0.4456 0.4456 0.4813 0.4813 0.3347 0.3347 0.3693 0.3693 0.2987
0.2987 0.3139 0.3139 0.2791 0.2791 0.2736 0.2736 0.1595 0.1595 0.1114
0.1114 0.2233 0.2156 0.2156 0.2002 0.2002 0.1572 0.1114 0.1114 0.1235
0.0761 0.0761 0.0757 0.0214 0.0214 0.0364 0.0364 0.0013 0.0064 0.0064
0.0187 0.0151
free energy = -0.550512054830E+10 energy without entropy= -0.550512054832E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 94) ---------------------------------------
eigenvalue-minimisations : 6032
total energy-change (2. order) : 0.2887495E+10 (-0.5842276E+06)
number of electron 1580.1432315 magnetization
augmentation part 805.3790521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
0.6792 0.5050 0.5050 0.4583 0.4583 0.3402 0.3402 0.3736 0.3736 0.2857
0.2857 0.2985 0.2985 0.2981 0.2904 0.2904 0.2484 0.2484 0.1609 0.1609
0.1118 0.1118 0.2078 0.2078 0.1909 0.1909 0.1876 0.1633 0.1131 0.1131
0.1143 0.0745 0.0745 0.0726 0.0220 0.0220 0.0377 0.0336 0.0021 0.0021
0.0187 0.0127 0.0127
free energy = -0.261762575592E+10 energy without entropy= -0.261762575592E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 95) ---------------------------------------
eigenvalue-minimisations : 6104
total energy-change (2. order) : 0.1844695E+10 (-0.3537789E+07)
number of electron 1226.5259245 magnetization
augmentation part 360.9510345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2087
0.6794 0.5454 0.5454 0.4723 0.4723 0.3393 0.3393 0.3749 0.3749 0.3018
0.3018 0.2700 0.2700 0.2831 0.2831 0.2429 0.2429 0.2820 0.2637 0.2637
0.1596 0.1596 0.1083 0.1083 0.1947 0.1215 0.1215 0.1613 0.1343 0.1343
0.1288 0.1288 0.0691 0.0691 0.0756 0.0212 0.0212 0.0382 0.0340 0.0014
0.0019 0.0194 0.0091 0.0147
free energy = -0.772930934677E+09 energy without entropy= -0.772930934655E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 96) ---------------------------------------
eigenvalue-minimisations : 7944
total energy-change (2. order) :-0.4743526E+10 (-0.2976932E+10)
number of electron 1625.4474829 magnetization
augmentation part 505.5812602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1987
0.4570 0.4570 0.5052 0.4678 0.4678 0.3451 0.3451 0.3585 0.3585 0.3187
0.3187 0.1787 0.1787 0.2587 0.2587 0.2426 0.2426 0.2008 0.2008 0.0852
0.2031 0.1572 0.1572 0.1750 0.0883 0.0883 0.1142 0.1142 0.1317 0.1317
0.1239 0.0650 0.0499 0.0499 0.0146 0.0114 0.0114 0.0062 0.0062 0.0027
free energy = -0.551645734911E+10 energy without entropy= -0.551645734907E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 97) ---------------------------------------
eigenvalue-minimisations : 7856
total energy-change (2. order) : 0.5424473E+10 (-0.8523489E+08)
number of electron 1641.2904409 magnetization
augmentation part 558.9311363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1991
0.4736 0.4736 0.5006 0.4602 0.4602 0.3430 0.3430 0.3556 0.3556 0.3138
0.3138 0.2814 0.2814 0.1767 0.1767 0.2578 0.2064 0.2064 0.0814 0.2154
0.2154 0.1990 0.1673 0.1673 0.1590 0.0776 0.0776 0.1191 0.1191 0.1319
0.1081 0.1081 0.0700 0.0576 0.0576 0.0136 0.0147 0.0071 0.0071 0.0039
0.0039
free energy = -0.919844423076E+08 energy without entropy= -0.919844422654E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 98) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.9184773E+11 (-0.9179357E+11)
number of electron 1507.3383040 magnetization
augmentation part 438.8106550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1991
0.4614 0.4614 0.5069 0.4800 0.4800 0.3428 0.3428 0.3563 0.3563 0.3299
0.3299 0.2819 0.2819 0.1626 0.1626 0.0822 0.2521 0.2063 0.2063 0.2073
0.2073 0.1492 0.1492 0.2068 0.1801 0.1801 0.1210 0.1210 0.1453 0.1379
0.0703 0.0703 0.1053 0.0694 0.0512 0.0512 0.0148 0.0148 0.0140 0.0048
0.0048 0.0025
free energy = -0.919397146706E+11 energy without entropy= -0.919397146706E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 99) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.9055733E+11 (-0.8012587E+04)
number of electron 1268.3615362 magnetization
augmentation part 396.1817050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
0.4638 0.4638 0.4896 0.4896 0.4850 0.3351 0.3351 0.3587 0.3587 0.3326
0.3326 0.2820 0.2820 0.2208 0.2208 0.2306 0.2306 0.1603 0.1603 0.0836
0.2147 0.2147 0.1929 0.1929 0.0941 0.0941 0.1477 0.1477 0.1472 0.1472
0.1568 0.1349 0.1030 0.1030 0.0691 0.0349 0.0156 0.0156 0.0059 0.0059
0.0012 0.0170 0.0170
free energy = -0.138238231908E+10 energy without entropy= -0.138238231907E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 100) ---------------------------------------
eigenvalue-minimisations : 6608
total energy-change (2. order) :-0.6051505E+11 (-0.6188174E+11)
number of electron 1580.0195573 magnetization
augmentation part 452.8549708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1996
0.4646 0.4646 0.4845 0.4845 0.4882 0.3486 0.3486 0.3601 0.3601 0.3319
0.3319 0.2439 0.2439 0.2715 0.2715 0.1669 0.1669 0.2342 0.2342 0.0839
0.2207 0.2207 0.1080 0.1080 0.1882 0.1882 0.1511 0.1511 0.1418 0.1418
0.1565 0.1407 0.1011 0.1011 0.0645 0.0645 0.0441 0.0441 0.0182 0.0182
0.0114 0.0022 0.0049 0.0049
free energy = -0.618974347428E+11 energy without entropy= -0.618974347428E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 101) ---------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.6181832E+11 (-0.1259414E+08)
number of electron 1206.1462955 magnetization
augmentation part 223.9871246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
0.4492 0.4492 0.4581 0.4581 0.2823 0.2823 0.3134 0.3134 0.3999 0.3143
0.3143 0.1705 0.1705 0.1925 0.1925 0.2604 0.2604 0.2089 0.2089 0.1907
0.1907 0.2133 0.2133 0.1569 0.1569 0.1175 0.1175 0.0823 0.0823 0.0259
0.0259 0.0011 0.0004 0.0190 0.0190 0.0636 0.0988 0.0988 0.1333 0.1040
free energy = -0.791181804590E+08 energy without entropy= -0.791181804479E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 102) ---------------------------------------
eigenvalue-minimisations : 7256
total energy-change (2. order) : 0.5475958E+08 (-0.2411561E+08)
number of electron 1674.6353319 magnetization
augmentation part 880.2319899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1935
0.4509 0.4509 0.4701 0.4701 0.4231 0.2771 0.2771 0.3178 0.3178 0.3077
0.3077 0.2179 0.2179 0.1588 0.1588 0.2337 0.2337 0.2340 0.1505 0.1505
0.2086 0.2086 0.1841 0.1841 0.1959 0.1625 0.1334 0.1334 0.0730 0.0730
0.0150 0.0150 0.0009 0.0009 0.0131 0.0227 0.0902 0.0902 0.0654 0.1314
0.1050
free energy = -0.243586036180E+08 energy without entropy= -0.243586036251E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 103) ---------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) : 0.2275038E+08 (-0.7411913E+06)
number of electron 1497.2591053 magnetization
augmentation part 829.5435320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1955
0.4568 0.4568 0.4690 0.4690 0.2750 0.2750 0.3204 0.3204 0.3779 0.3130
0.3130 0.2438 0.2438 0.1606 0.1606 0.1672 0.1672 0.2539 0.2539 0.2323
0.1990 0.1990 0.1940 0.1940 0.1961 0.1505 0.1505 0.1625 0.0775 0.0775
0.0214 0.0214 0.0010 0.0003 0.0186 0.0186 0.1024 0.1024 0.0657 0.1302
0.0846 0.1124
free energy = -0.160822131386E+07 energy without entropy= -0.160822129470E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 104) ---------------------------------------
eigenvalue-minimisations : 7000
total energy-change (2. order) :-0.1205261E+09 (-0.1712765E+06)
number of electron 1620.7178475 magnetization
augmentation part 999.2389445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1956
0.4628 0.4628 0.4728 0.4728 0.2710 0.2710 0.3201 0.3201 0.3827 0.3088
0.3088 0.2343 0.2343 0.1614 0.1614 0.1691 0.1691 0.2471 0.2471 0.2205
0.2205 0.2357 0.2098 0.2098 0.1958 0.1730 0.1489 0.1489 0.1213 0.1213
0.1339 0.1002 0.1002 0.1082 0.0742 0.0742 0.0599 0.0202 0.0202 0.0182
0.0182 0.0009 0.0002
free energy = -0.122134367592E+09 energy without entropy= -0.122134367564E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 105) ---------------------------------------
eigenvalue-minimisations : 7248
total energy-change (2. order) :-0.5037701E+09 (-0.6115758E+07)
number of electron 1483.0927629 magnetization
augmentation part 861.7420667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1964
0.4673 0.4673 0.4913 0.4913 0.2708 0.2708 0.3233 0.3233 0.3447 0.3019
0.3019 0.2402 0.2402 0.1646 0.1646 0.1772 0.1772 0.2652 0.2652 0.2232
0.2232 0.2148 0.2148 0.2240 0.1990 0.1448 0.1448 0.1698 0.1534 0.1534
0.0228 0.0228 0.0803 0.0803 0.0011 0.0003 0.0181 0.0181 0.1319 0.1062
0.1062 0.0687 0.0687 0.1024
free energy = -0.625904495751E+09 energy without entropy= -0.625904495745E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 106) ---------------------------------------
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.3806232E+09 (-0.9098109E+07)
number of electron 1591.7606514 magnetization
augmentation part 981.0775795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1949
0.4529 0.4529 0.4467 0.4467 0.3319 0.3319 0.2201 0.2201 0.3558 0.2853
0.2853 0.2853 0.2853 0.1976 0.1976 0.1452 0.1452 0.1230 0.1230 0.2101
0.2101 0.2433 0.1671 0.1671 0.1917 0.1917 0.1950 0.0030 0.0012 0.0156
0.0156 0.0715 0.0715 0.1264 0.1264 0.1421 0.1240 0.0626 0.0626 0.0674
free energy = -0.100652770932E+10 energy without entropy= -0.100652770931E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 107) ---------------------------------------
eigenvalue-minimisations : 5672
total energy-change (2. order) :-0.2766760E+07 (-0.4565566E+08)
number of electron 1629.2226514 magnetization
augmentation part 922.4466385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1984
0.4517 0.4517 0.4493 0.4493 0.3341 0.3341 0.4125 0.2226 0.2226 0.2835
0.2835 0.2040 0.2040 0.2417 0.2417 0.2649 0.2556 0.2556 0.1457 0.1457
0.1191 0.1191 0.2196 0.2196 0.2095 0.1802 0.1802 0.1458 0.1458 0.1272
0.1272 0.1063 0.1063 0.0030 0.0028 0.0186 0.0186 0.0344 0.0673 0.0673
0.0624
free energy = -0.100929446945E+10 energy without entropy= -0.100929446946E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 108) ---------------------------------------
eigenvalue-minimisations : 6808
total energy-change (2. order) : 0.3000284E+09 (-0.2501131E+08)
number of electron 1544.0790286 magnetization
augmentation part 866.0225523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.4512 0.4512 0.4953 0.4116 0.4116 0.3404 0.3404 0.2230 0.2230 0.2799
0.2799 0.3076 0.2206 0.2206 0.2525 0.2525 0.2253 0.2253 0.1484 0.1484
0.1175 0.1175 0.2357 0.2230 0.2230 0.1780 0.1780 0.1608 0.1608 0.0030
0.0018 0.0152 0.0152 0.1270 0.1270 0.0912 0.0912 0.1245 0.0968 0.0573
0.0573 0.0663
free energy = -0.709266036693E+09 energy without entropy= -0.709266036686E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 109) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.6332343E+08 (-0.7512081E+07)
number of electron 1444.3459230 magnetization
augmentation part 795.2849085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2019
0.5659 0.4541 0.4541 0.3417 0.3417 0.3980 0.3980 0.3825 0.2258 0.2258
0.2744 0.2744 0.2435 0.2435 0.2718 0.2610 0.2610 0.1462 0.1462 0.1161
0.1161 0.1998 0.1998 0.1809 0.1809 0.2051 0.2051 0.1691 0.1691 0.0030
0.0024 0.0164 0.0164 0.1643 0.1405 0.1274 0.1274 0.0897 0.0897 0.0490
0.0619 0.0715 0.0715
free energy = -0.772589467257E+09 energy without entropy= -0.772589467257E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 110) ---------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) :-0.5347494E+09 (-0.2201709E+08)
number of electron 1283.7966480 magnetization
augmentation part 660.1216691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
0.7456 0.4578 0.4578 0.3390 0.3390 0.4075 0.4075 0.2228 0.2228 0.3511
0.2639 0.2639 0.2665 0.2665 0.2755 0.2755 0.2612 0.1492 0.1492 0.1199
0.1199 0.1907 0.1907 0.2013 0.2013 0.1851 0.1851 0.1919 0.1919 0.1650
0.1650 0.1265 0.1265 0.1302 0.0942 0.0942 0.0029 0.0017 0.0162 0.0162
0.0714 0.0714 0.0505 0.0619
free energy = -0.130733888037E+10 energy without entropy= -0.130733888038E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 111) ---------------------------------------
eigenvalue-minimisations : 7096
total energy-change (2. order) :-0.3211753E+09 (-0.2224916E+09)
number of electron 1411.3437419 magnetization
augmentation part 674.4267625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2153
0.8148 0.4354 0.4354 0.4179 0.4179 0.3227 0.3227 0.2139 0.2139 0.2693
0.2693 0.3409 0.2379 0.2379 0.1938 0.1938 0.1189 0.1189 0.2553 0.2553
0.2486 0.2161 0.2161 0.0015 0.0145 0.0145 0.1579 0.1579 0.1864 0.1864
0.0604 0.0604 0.0821 0.0821 0.1497 0.1497 0.1545 0.1319 0.1319 0.1236
free energy = -0.162851420860E+10 energy without entropy= -0.162851420861E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 112) ---------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.5003638E+09 (-0.4694827E+07)
number of electron 1183.7011078 magnetization
augmentation part 550.1756155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2203
0.9313 0.4311 0.4311 0.4152 0.4152 0.3261 0.3261 0.2154 0.2154 0.2806
0.2806 0.3714 0.2365 0.2365 0.2093 0.2093 0.1207 0.1207 0.2581 0.2581
0.0013 0.0156 0.0156 0.2305 0.2305 0.2030 0.2030 0.1635 0.1635 0.2156
0.0540 0.0593 0.0948 0.0948 0.1429 0.1429 0.1649 0.1649 0.1182 0.1182
0.1484
free energy = -0.212887802913E+10 energy without entropy= -0.212887802914E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 113) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) :-0.3013177E+07 (-0.4259957E+08)
number of electron 1362.1054437 magnetization
augmentation part 679.5341964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2230
1.0128 0.4297 0.4297 0.3319 0.3319 0.4240 0.4240 0.2125 0.2125 0.2805
0.2805 0.3648 0.2278 0.2278 0.2284 0.2284 0.2576 0.2576 0.1217 0.1217
0.2598 0.2598 0.2592 0.0014 0.0151 0.0151 0.1620 0.1620 0.1635 0.1635
0.1674 0.1674 0.1693 0.1693 0.0780 0.0780 0.0580 0.0701 0.1282 0.1282
0.1489 0.1359
free energy = -0.213189120624E+10 energy without entropy= -0.213189120627E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 114) ---------------------------------------
eigenvalue-minimisations : 7176
total energy-change (2. order) : 0.4806163E+09 (-0.1626907E+09)
number of electron 1274.2695641 magnetization
augmentation part 432.6604402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2209
1.0971 0.4233 0.4233 0.3276 0.3276 0.4213 0.4213 0.2112 0.2112 0.2798
0.2798 0.3751 0.2374 0.2374 0.1240 0.1240 0.2535 0.2535 0.2187 0.2187
0.2639 0.2639 0.2595 0.0014 0.0156 0.0156 0.1539 0.1539 0.1651 0.1651
0.1880 0.1880 0.1670 0.1670 0.1447 0.1366 0.1366 0.0928 0.0928 0.0674
0.0674 0.0580 0.0677
free energy = -0.165127492912E+10 energy without entropy= -0.165127492909E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 115) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.7231886E+09 (-0.1132764E+05)
number of electron 1104.3897877 magnetization
augmentation part 348.9459274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2185
1.0930 0.4225 0.4225 0.3328 0.3328 0.4103 0.4103 0.2118 0.2118 0.3793
0.2773 0.2773 0.2220 0.2220 0.2517 0.2517 0.1267 0.1267 0.2103 0.2103
0.2621 0.2621 0.2589 0.1119 0.1119 0.0014 0.0160 0.0160 0.1537 0.1537
0.1858 0.1858 0.1732 0.1732 0.1643 0.1643 0.1066 0.1066 0.0564 0.0796
0.0796 0.0736 0.1568 0.1568
free energy = -0.237446354848E+10 energy without entropy= -0.237446354852E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 116) ---------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.2447552E+10 (-0.1618933E+10)
number of electron 1195.4755987 magnetization
augmentation part 356.5184802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1965
0.9308 0.3363 0.3363 0.3374 0.3374 0.2725 0.2725 0.2890 0.2890 0.3326
0.2207 0.2207 0.2579 0.2437 0.2437 0.2175 0.2175 0.1736 0.1736 0.1271
0.1271 0.1712 0.1712 0.0989 0.0989 0.0138 0.0045 0.0002 0.0242 0.1357
0.1357 0.1485 0.1485 0.1574 0.1574 0.0870 0.0870 0.0847 0.0847 0.0920
free energy = -0.482201596351E+10 energy without entropy= -0.482201596371E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 117) ---------------------------------------