vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 14:17:34
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
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
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
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 Sn_d 06Sep2000
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.084 0.200- 109 1.10 104 2.71 32 2.71 80 2.71 8 2.71 26 2.76
2 0.293 0.188 0.841- 38 0.95 14 2.73 43 2.88 74 2.99
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
50 2.96
4 0.249 0.251 0.472- 5 2.71 17 2.71 41 2.71 53 2.71 3 2.71 15 2.71 39 2.71 51 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
50 2.79
6 0.249 0.251 0.581- 3 2.71 15 2.71 39 2.71 51 2.71 11 2.71 47 2.71 23 2.71 59 2.71
7 0.099 0.067 0.732- 34 2.33 74 2.45 106 2.53 10 2.54 82 2.73 11 2.79 31 2.94 43 2.95
8 0.249 0.251 0.255- 9 2.71 21 2.71 45 2.71 57 2.71 1 2.71 13 2.71 37 2.71 49 2.71
109 2.73
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
109 2.83
10 0.249 0.251 0.690- 43 2.21 7 2.54 11 2.71 23 2.71 47 2.71 59 2.71
11 0.082 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
7 2.79
12 0.249 0.251 0.364- 9 2.71 21 2.71 45 2.71 57 2.71 5 2.71 17 2.71 41 2.71 53 2.71
13 0.082 0.418 0.200- 109 2.65 92 2.71 20 2.71 80 2.71 8 2.71
14 0.100 0.400 0.826- 91 2.41 19 2.41 74 2.47 2 2.73
15 0.082 0.418 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 27 2.71 63 2.71
50 2.99
17 0.082 0.418 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 23 2.71 59 2.71 35 2.71 71 2.71
19 0.196 0.537 0.763- 22 2.21 14 2.41 55 2.77 31 2.98
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 25 2.71 61 2.71
21 0.082 0.418 0.309- 67 2.51 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71
8 2.71
22 0.249 0.584 0.690- 19 2.21 55 2.30 23 2.71 59 2.71 35 2.71 71 2.71 103 2.94
23 0.082 0.418 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 29 2.71 65 2.71
25 0.082 0.751 0.200- 26 2.29 92 2.71 104 2.71 20 2.71 32 2.71
26 0.291 0.877 0.200- 32 1.66 61 1.66 37 2.27 25 2.29 1 2.76
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
50 2.81
28 0.249 0.918 0.472- 50 0.25 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 27 2.71
63 2.71
29 0.082 0.751 0.418- 50 2.62 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71
36 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 11 2.71 47 2.71 35 2.71 71 2.71
31 0.994 0.776 0.747- 106 2.24 86 2.41 94 2.54 98 2.91 7 2.94 19 2.98
32 0.249 0.918 0.255- 26 1.66 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 25 2.71
61 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.918 0.690- 7 2.33 11 2.71 47 2.71 35 2.71 71 2.71
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 29 2.71 65 2.71
50 2.98
37 0.416 0.084 0.200- 26 2.27 68 2.71 44 2.71 32 2.71 8 2.71
38 0.388 0.172 0.831- 2 0.95 43 2.43
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
50 2.82
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 50 2.64 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71
12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.390 0.178 0.746- 10 2.21 38 2.43 46 2.53 2 2.88 7 2.95 79 3.01
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
67 2.90
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 43 2.53 47 2.71 59 2.71 83 2.71 95 2.71
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
67 2.90
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.263 0.902 0.467- 28 0.25 65 2.46 29 2.62 41 2.64 63 2.65 5 2.79 27 2.81 39 2.82
3 2.96 36 2.98 16 2.99 64 3.01
51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.582 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.444 0.665 0.731- 103 0.76 58 1.91 22 2.30 19 2.77 71 2.87 70 2.96
56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 103 1.89 55 1.91 59 2.71 95 2.71 71 2.71 107 2.71
59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.582 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.751 0.200- 26 1.66 56 2.71 68 2.71 20 2.71 32 2.71
62 0.774 0.070 0.827- 91 2.34 74 2.40 79 2.47 98 2.67
63 0.416 0.751 0.527- 50 2.65 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71
28 2.71
64 0.582 0.918 0.472- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
50 3.01
65 0.416 0.751 0.418- 50 2.46 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71
36 2.71
66 0.582 0.918 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.829 0.332 0.309- 93 1.10 84 1.91 80 1.93 81 2.45 21 2.51 48 2.90 44 2.90 96 2.95
92 2.96
68 0.582 0.918 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.582 0.918 0.690- 79 2.19 103 2.31 47 2.71 83 2.71 71 2.71 107 2.71 55 2.96
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
103 2.86 55 2.87
72 0.582 0.918 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.200- 109 2.51 68 2.71 104 2.71 44 2.71 80 2.71
74 0.997 0.168 0.803- 91 2.01 62 2.40 7 2.45 14 2.47 98 2.99 2 2.99
75 0.749 0.084 0.527- 66 2.71 102 2.71 42 2.71 78 2.71 64 2.71 100 2.71 40 2.71 76 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 40 2.71 76 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.632 0.972 0.762- 70 2.19 62 2.47 103 2.81 43 3.01
80 0.916 0.251 0.255- 109 1.64 67 1.93 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71
73 2.71 85 2.71
81 0.749 0.084 0.309- 67 2.45 72 2.71 108 2.71 48 2.71 84 2.71 68 2.71 104 2.71 44 2.71
80 2.71
82 0.916 0.251 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 7 2.73
83 0.749 0.084 0.636- 70 2.71 106 2.71 46 2.71 82 2.71 66 2.71 102 2.71 42 2.71 78 2.71
84 0.916 0.251 0.364- 67 1.91 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71
89 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 44 2.71 80 2.71
86 0.995 0.779 0.831- 98 0.98 31 2.41
87 0.749 0.418 0.527- 54 2.71 90 2.71 42 2.71 78 2.71 52 2.71 88 2.71 40 2.71 76 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 40 2.71 76 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.881 0.285 0.848- 74 2.01 62 2.34 14 2.41
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
67 2.96
93 0.749 0.418 0.309- 67 1.10 60 2.71 96 2.71 48 2.71 84 2.71 56 2.71 92 2.71 44 2.71
80 2.71
94 0.916 0.584 0.690- 31 2.54 23 2.71 35 2.71 95 2.71 107 2.71
95 0.749 0.418 0.636- 58 2.71 94 2.71 46 2.71 82 2.71 54 2.71 90 2.71 42 2.71 78 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
67 2.95
97 0.749 0.751 0.200- 56 2.71 68 2.71 92 2.71 104 2.71
98 0.975 0.875 0.843- 86 0.98 62 2.67 31 2.91 74 2.99
99 0.749 0.751 0.527- 54 2.71 66 2.71 90 2.71 102 2.71 52 2.71 64 2.71 88 2.71 100 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 52 2.71 64 2.71 88 2.71 100 2.71 60 2.71 96 2.71 72 2.71 108 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.502 0.721 0.730- 55 0.76 58 1.89 70 2.31 79 2.81 71 2.86 22 2.94
104 0.916 0.918 0.255- 109 2.58 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71
97 2.71
105 0.749 0.751 0.309- 60 2.71 72 2.71 96 2.71 108 2.71 56 2.71 68 2.71 92 2.71 104 2.71
106 0.916 0.918 0.690- 31 2.24 7 2.53 11 2.71 35 2.71 83 2.71 107 2.71
107 0.749 0.751 0.636- 58 2.71 70 2.71 94 2.71 106 2.71 54 2.71 66 2.71 90 2.71 102 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.002 0.152 0.217- 1 1.10 80 1.64 73 2.51 104 2.58 13 2.65 8 2.73 9 2.83
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082376380 0.084277500 0.200419540
0.292914010 0.188158560 0.841347570
0.082376380 0.084277500 0.526771790
0.249043050 0.250944170 0.472380370
0.082376380 0.084277500 0.417988960
0.249043050 0.250944170 0.581163200
0.098842210 0.066921950 0.732125850
0.249043050 0.250944170 0.254814080
0.082376380 0.084277500 0.309206130
0.249043050 0.250944170 0.689946030
0.082376380 0.084277500 0.635554620
0.249043050 0.250944170 0.363597540
0.082376380 0.417610840 0.200419540
0.100299230 0.400093420 0.826303730
0.082376380 0.417610840 0.526771790
0.249043050 0.584277500 0.472380370
0.082376380 0.417610840 0.417988960
0.249043050 0.584277500 0.581163200
0.196494830 0.537377760 0.763059590
0.249043050 0.584277500 0.254814080
0.082376380 0.417610840 0.309206130
0.249043050 0.584277500 0.689946030
0.082376380 0.417610840 0.635554620
0.249043050 0.584277500 0.363597540
0.082376380 0.750944170 0.200419540
0.290976510 0.876785000 0.200356120
0.082376380 0.750944170 0.526771790
0.249043050 0.917610840 0.472380370
0.082376380 0.750944170 0.417988960
0.249043050 0.917610840 0.581163200
0.993689270 0.775674310 0.747068380
0.249043050 0.917610840 0.254814080
0.082376380 0.750944170 0.309206130
0.249043050 0.917610840 0.689946030
0.082376380 0.750944170 0.635554620
0.249043050 0.917610840 0.363597540
0.415709720 0.084277500 0.200419540
0.387547290 0.171951140 0.830721470
0.415709720 0.084277500 0.526771790
0.582376380 0.250944170 0.472380370
0.415709720 0.084277500 0.417988960
0.582376380 0.250944170 0.581163200
0.389834810 0.177545870 0.746380480
0.582376380 0.250944170 0.254814080
0.415709720 0.084277500 0.309206130
0.582376380 0.250944170 0.689946030
0.415709720 0.084277500 0.635554620
0.582376380 0.250944170 0.363597540
0.415709720 0.417610840 0.200419540
0.263144960 0.902203960 0.466908280
0.415709720 0.417610840 0.526771790
0.582376380 0.584277500 0.472380370
0.415709720 0.417610840 0.417988960
0.582376380 0.584277500 0.581163200
0.443587580 0.664741980 0.730856320
0.582376380 0.584277500 0.254814080
0.415709720 0.417610840 0.309206130
0.582376380 0.584277500 0.689946030
0.415709720 0.417610840 0.635554620
0.582376380 0.584277500 0.363597540
0.415709720 0.750944170 0.200419540
0.773566560 0.069537550 0.826965640
0.415709720 0.750944170 0.526771790
0.582376380 0.917610840 0.472380370
0.415709720 0.750944170 0.417988960
0.582376380 0.917610840 0.581163200
0.829313570 0.331798300 0.309471100
0.582376380 0.917610840 0.254814080
0.415709720 0.750944170 0.309206130
0.582376380 0.917610840 0.689946030
0.415709720 0.750944170 0.635554620
0.582376380 0.917610840 0.363597540
0.749043050 0.084277500 0.200419540
0.997210060 0.168454260 0.803253290
0.749043050 0.084277500 0.526771790
0.915709720 0.250944170 0.472380370
0.749043050 0.084277500 0.417988960
0.915709720 0.250944170 0.581163200
0.631581980 0.972320190 0.762124640
0.915709720 0.250944170 0.254814080
0.749043050 0.084277500 0.309206130
0.915709720 0.250944170 0.689946030
0.749043050 0.084277500 0.635554620
0.915709720 0.250944170 0.363597540
0.749043050 0.417610840 0.200419540
0.994608490 0.779458800 0.830787020
0.749043050 0.417610840 0.526771790
0.915709720 0.584277500 0.472380370
0.749043050 0.417610840 0.417988960
0.915709720 0.584277500 0.581163200
0.881404640 0.284859610 0.848045240
0.915709720 0.584277500 0.254814080
0.749043050 0.417610840 0.309206130
0.915709720 0.584277500 0.689946030
0.749043050 0.417610840 0.635554620
0.915709720 0.584277500 0.363597540
0.749043050 0.750944170 0.200419540
0.975057650 0.875033160 0.842570850
0.749043050 0.750944170 0.526771790
0.915709720 0.917610840 0.472380370
0.749043050 0.750944170 0.417988960
0.915709720 0.917610840 0.581163200
0.502466320 0.720727240 0.730246750
0.915709720 0.917610840 0.254814080
0.749043050 0.750944170 0.309206130
0.915709720 0.917610840 0.689946030
0.749043050 0.750944170 0.635554620
0.915709720 0.917610840 0.363597540
0.002156430 0.151781290 0.217148470
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 153
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 : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08237638 0.08427750 0.20041954
0.29291401 0.18815856 0.84134757
0.08237638 0.08427750 0.52677179
0.24904305 0.25094417 0.47238037
0.08237638 0.08427750 0.41798896
0.24904305 0.25094417 0.58116320
0.09884221 0.06692195 0.73212585
0.24904305 0.25094417 0.25481408
0.08237638 0.08427750 0.30920613
0.24904305 0.25094417 0.68994603
0.08237638 0.08427750 0.63555462
0.24904305 0.25094417 0.36359754
0.08237638 0.41761084 0.20041954
0.10029923 0.40009342 0.82630373
0.08237638 0.41761084 0.52677179
0.24904305 0.58427750 0.47238037
0.08237638 0.41761084 0.41798896
0.24904305 0.58427750 0.58116320
0.19649483 0.53737776 0.76305959
0.24904305 0.58427750 0.25481408
0.08237638 0.41761084 0.30920613
0.24904305 0.58427750 0.68994603
0.08237638 0.41761084 0.63555462
0.24904305 0.58427750 0.36359754
0.08237638 0.75094417 0.20041954
0.29097651 0.87678500 0.20035612
0.08237638 0.75094417 0.52677179
0.24904305 0.91761084 0.47238037
0.08237638 0.75094417 0.41798896
0.24904305 0.91761084 0.58116320
0.99368927 0.77567431 0.74706838
0.24904305 0.91761084 0.25481408
0.08237638 0.75094417 0.30920613
0.24904305 0.91761084 0.68994603
0.08237638 0.75094417 0.63555462
0.24904305 0.91761084 0.36359754
0.41570972 0.08427750 0.20041954
0.38754729 0.17195114 0.83072147
0.41570972 0.08427750 0.52677179
0.58237638 0.25094417 0.47238037
0.41570972 0.08427750 0.41798896
0.58237638 0.25094417 0.58116320
0.38983481 0.17754587 0.74638048
0.58237638 0.25094417 0.25481408
0.41570972 0.08427750 0.30920613
0.58237638 0.25094417 0.68994603
0.41570972 0.08427750 0.63555462
0.58237638 0.25094417 0.36359754
0.41570972 0.41761084 0.20041954
0.26314496 0.90220396 0.46690828
0.41570972 0.41761084 0.52677179
0.58237638 0.58427750 0.47238037
0.41570972 0.41761084 0.41798896
0.58237638 0.58427750 0.58116320
0.44358758 0.66474198 0.73085632
0.58237638 0.58427750 0.25481408
0.41570972 0.41761084 0.30920613
0.58237638 0.58427750 0.68994603
0.41570972 0.41761084 0.63555462
0.58237638 0.58427750 0.36359754
0.41570972 0.75094417 0.20041954
0.77356656 0.06953755 0.82696564
0.41570972 0.75094417 0.52677179
0.58237638 0.91761084 0.47238037
0.41570972 0.75094417 0.41798896
0.58237638 0.91761084 0.58116320
0.82931357 0.33179830 0.30947110
0.58237638 0.91761084 0.25481408
0.41570972 0.75094417 0.30920613
0.58237638 0.91761084 0.68994603
0.41570972 0.75094417 0.63555462
0.58237638 0.91761084 0.36359754
0.74904305 0.08427750 0.20041954
0.99721006 0.16845426 0.80325329
0.74904305 0.08427750 0.52677179
0.91570972 0.25094417 0.47238037
0.74904305 0.08427750 0.41798896
0.91570972 0.25094417 0.58116320
0.63158198 0.97232019 0.76212464
0.91570972 0.25094417 0.25481408
0.74904305 0.08427750 0.30920613
0.91570972 0.25094417 0.68994603
0.74904305 0.08427750 0.63555462
0.91570972 0.25094417 0.36359754
0.74904305 0.41761084 0.20041954
0.99460849 0.77945880 0.83078702
0.74904305 0.41761084 0.52677179
0.91570972 0.58427750 0.47238037
0.74904305 0.41761084 0.41798896
0.91570972 0.58427750 0.58116320
0.88140464 0.28485961 0.84804524
0.91570972 0.58427750 0.25481408
0.74904305 0.41761084 0.30920613
0.91570972 0.58427750 0.68994603
0.74904305 0.41761084 0.63555462
0.91570972 0.58427750 0.36359754
0.74904305 0.75094417 0.20041954
0.97505765 0.87503316 0.84257085
0.74904305 0.75094417 0.52677179
0.91570972 0.91761084 0.47238037
0.74904305 0.75094417 0.41798896
0.91570972 0.91761084 0.58116320
0.50246632 0.72072724 0.73024675
0.91570972 0.91761084 0.25481408
0.74904305 0.75094417 0.30920613
0.91570972 0.91761084 0.68994603
0.74904305 0.75094417 0.63555462
0.91570972 0.91761084 0.36359754
0.00215643 0.15178129 0.21714847
position of ions in cartesian coordinates (Angst):
0.77406283 0.79192701 5.77073994
2.75241336 1.76806201 24.22517299
0.77406283 0.79192701 15.16749818
2.34017287 2.35803704 13.60138971
0.77406283 0.79192701 12.03528152
2.34017287 2.35803704 16.73360637
0.92878664 0.62884281 21.08031924
2.34017287 2.35803704 7.33693825
0.77406283 0.79192701 8.90306486
2.34017287 2.35803704 19.86582303
0.77406283 0.79192701 18.29971484
2.34017287 2.35803704 10.46917305
0.77406283 3.92414708 5.77073994
0.94247776 3.75954184 23.79201119
0.77406283 3.92414708 15.16749818
2.34017287 5.49025701 13.60138971
0.77406283 3.92414708 12.03528152
2.34017287 5.49025701 16.73360637
1.84639511 5.04955610 21.97100369
2.34017287 5.49025701 7.33693825
0.77406283 3.92414708 8.90306486
2.34017287 5.49025701 19.86582303
0.77406283 3.92414708 18.29971484
2.34017287 5.49025701 10.46917305
0.77406283 7.05636704 5.77073994
2.73420733 8.23885054 5.76891387
0.77406283 7.05636704 15.16749818
2.34017287 8.62247708 13.60138971
0.77406283 7.05636704 12.03528152
2.34017287 8.62247708 16.73360637
9.33736022 7.28874776 21.51056399
2.34017287 8.62247708 7.33693825
0.77406283 7.05636704 8.90306486
2.34017287 8.62247708 19.86582303
0.77406283 7.05636704 18.29971484
2.34017287 8.62247708 10.46917305
3.90628290 0.79192701 5.77073994
3.64165012 1.61576640 23.91921250
3.90628290 0.79192701 15.16749818
5.47239283 2.35803704 13.60138971
3.90628290 0.79192701 12.03528152
5.47239283 2.35803704 16.73360637
3.66314517 1.66833817 21.49075707
5.47239283 2.35803704 7.33693825
3.90628290 0.79192701 8.90306486
5.47239283 2.35803704 19.86582303
3.90628290 0.79192701 18.29971484
5.47239283 2.35803704 10.46917305
3.90628290 3.92414708 5.77073994
2.47268372 8.47770386 13.44383018
3.90628290 3.92414708 15.16749818
5.47239283 5.49025701 13.60138971
3.90628290 3.92414708 12.03528152
5.47239283 5.49025701 16.73360637
4.16824167 6.24635437 21.04376528
5.47239283 5.49025701 7.33693825
3.90628290 3.92414708 8.90306486
5.47239283 5.49025701 19.86582303
3.90628290 3.92414708 18.29971484
5.47239283 5.49025701 10.46917305
3.90628290 7.05636704 5.77073994
7.26894195 0.65342071 23.81106976
3.90628290 7.05636704 15.16749818
5.47239283 8.62247708 13.60138971
3.90628290 7.05636704 12.03528152
5.47239283 8.62247708 16.73360637
7.79277765 3.11779581 8.91069422
5.47239283 8.62247708 7.33693825
3.90628290 7.05636704 8.90306486
5.47239283 8.62247708 19.86582303
3.90628290 7.05636704 18.29971484
5.47239283 8.62247708 10.46917305
7.03850287 0.79192701 5.77073994
9.37044388 1.58290741 23.12831295
7.03850287 0.79192701 15.16749818
8.60461290 2.35803704 13.60138971
7.03850287 0.79192701 12.03528152
8.60461290 2.35803704 16.73360637
5.93476113 9.13656224 21.94408340
8.60461290 2.35803704 7.33693825
7.03850287 0.79192701 8.90306486
8.60461290 2.35803704 19.86582303
7.03850287 0.79192701 18.29971484
8.60461290 2.35803704 10.46917305
7.03850287 3.92414708 5.77073994
9.34599781 7.32430933 23.92109990
7.03850287 3.92414708 15.16749818
8.60461290 5.49025701 13.60138971
7.03850287 3.92414708 12.03528152
8.60461290 5.49025701 16.73360637
8.28225972 2.67672890 24.41802101
8.60461290 5.49025701 7.33693825
7.03850287 3.92414708 8.90306486
8.60461290 5.49025701 19.86582303
7.03850287 3.92414708 18.29971484
8.60461290 5.49025701 10.46917305
7.03850287 7.05636704 5.77073994
9.16228522 8.22238909 24.26039526
7.03850287 7.05636704 15.16749818
8.60461290 8.62247708 13.60138971
7.03850287 7.05636704 12.03528152
8.60461290 8.62247708 16.73360637
4.72150517 6.77242883 21.02621375
8.60461290 8.62247708 7.33693825
7.03850287 7.05636704 8.90306486
8.60461290 8.62247708 19.86582303
7.03850287 7.05636704 18.29971484
8.60461290 8.62247708 10.46917305
0.02026324 1.42623718 6.25242104
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
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 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 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 435977. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22824. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1201
Maximum index for augmentation-charges 624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.1796: real time 0.1796
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2664: real time 0.2664
SETDIJ: cpu time 0.2620: real time 0.2619
EDDAV: cpu time 157.7639: real time 157.8210
DOS: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 158.3011: real time 158.3580
eigenvalue-minimisations : 9744
total energy-change (2. order) : 0.2276209E+05 (-0.7278007E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709351.83588653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.64333993
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00396516
eigenvalues EBANDS = -14704.13130884
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22762.08784133 eV
energy without entropy = 22762.09180650 energy(sigma->0) = 22762.08916306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 119.1711: real time 119.2520
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 119.1755: real time 119.2564
eigenvalue-minimisations : 7928
total energy-change (2. order) :-0.1417411E+05 (-0.1366323E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709351.83588653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.64333993
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01739811
eigenvalues EBANDS = -28878.22759879
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8587.97811843 eV
energy without entropy = 8587.99551654 energy(sigma->0) = 8587.98391780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 132.9061: real time 132.9448
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 132.9087: real time 132.9474
eigenvalue-minimisations : 9988
total energy-change (2. order) :-0.7275566E+03 (-0.6884864E+03)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709351.83588653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.64333993
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01531893
eigenvalues EBANDS = -29605.78626218
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7860.42153422 eV
energy without entropy = 7860.43685316 energy(sigma->0) = 7860.42664054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 119.6875: real time 119.7361
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 119.6909: real time 119.7394
eigenvalue-minimisations : 9496
total energy-change (2. order) :-0.3528581E+02 (-0.3364033E+02)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709351.83588653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.64333993
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02168269
eigenvalues EBANDS = -29641.06571320
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7825.13571944 eV
energy without entropy = 7825.15740213 energy(sigma->0) = 7825.14294700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 127.2945: real time 127.3465
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5775: real time 0.5835
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 127.8827: real time 127.9406
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2196687E+01 (-0.2144644E+01)
number of electron 1526.0005346 magnetization
augmentation part 279.8115016 magnetization
Broyden mixing:
rms(total) = 0.13701E+03 rms(broyden)= 0.13701E+03
rms(prec ) = 0.13706E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709351.83588653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7360.64333993
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01737550
eigenvalues EBANDS = -29643.26670768
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7822.93903215 eV
energy without entropy = 7822.95640765 energy(sigma->0) = 7822.94482399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1615: real time 0.1615
SETDIJ: cpu time 0.0622: real time 0.0622
EDDAV: cpu time 138.3418: real time 138.4287
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7748: real time 0.7798
MIXING: cpu time 0.0098: real time 0.0098
--------------------------------------------
LOOP: cpu time 139.3556: real time 139.4476
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.2306456E+03 (-0.1607737E+03)
number of electron 1526.0006314 magnetization
augmentation part 287.2528856 magnetization
Broyden mixing:
rms(total) = 0.38419E+02 rms(broyden)= 0.38417E+02
rms(prec ) = 0.41748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
1.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711575.23648733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7311.61066641
PAW double counting = 414855.13392814 -413052.18729460
entropy T*S EENTRO = 0.00589201
eigenvalues EBANDS = -27445.38028026
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7592.29339317 eV
energy without entropy = 7592.28750116 energy(sigma->0) = 7592.29142917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2026: real time 0.2025
SETDIJ: cpu time 0.1015: real time 0.1014
EDDAV: cpu time 151.2245: real time 151.2691
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5991: real time 0.6031
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 152.1419: real time 152.1905
eigenvalue-minimisations : 11432
total energy-change (2. order) :-0.1820029E+05 (-0.1774106E+05)
number of electron 1526.0008927 magnetization
augmentation part 296.1065817 magnetization
Broyden mixing:
rms(total) = 0.16799E+03 rms(broyden)= 0.16799E+03
rms(prec ) = 0.18766E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.2566 0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -695180.25207317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7302.65439325
PAW double counting = 510314.39444236 -508525.96122389
entropy T*S EENTRO = 0.03003473
eigenvalues EBANDS = -62017.21253616
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10607.99999407 eV
energy without entropy = -10608.03002880 energy(sigma->0) = -10608.01000564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1993
SETDIJ: cpu time 0.0838: real time 0.0838
EDDAV: cpu time 128.6400: real time 128.7108
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6145: real time 0.6222
MIXING: cpu time 0.0130: real time 0.0130
--------------------------------------------
LOOP: cpu time 129.5553: real time 129.6338
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.7483402E+04 (-0.1252628E+04)
number of electron 1526.0008975 magnetization
augmentation part 310.1006442 magnetization
Broyden mixing:
rms(total) = 0.15786E+03 rms(broyden)= 0.15786E+03
rms(prec ) = 0.17417E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4608
1.2489 0.0725 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -697476.27741310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7292.22269312
PAW double counting = 537675.83586053 -535902.05992948
entropy T*S EENTRO = 0.03223469
eigenvalues EBANDS = -52212.69889009
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3124.59847552 eV
energy without entropy = -3124.63071021 energy(sigma->0) = -3124.60922042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1950: real time 0.1950
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 132.2448: real time 132.3327
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6711: real time 0.6751
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 133.2088: real time 133.3006
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.3248845E+03 (-0.1994823E+03)
number of electron 1526.0008977 magnetization
augmentation part 307.9432638 magnetization
Broyden mixing:
rms(total) = 0.16361E+03 rms(broyden)= 0.16361E+03
rms(prec ) = 0.17913E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
1.1916 0.2058 0.2058 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -697301.73906051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7291.85052639
PAW double counting = 537020.93097990 -535249.78903657
entropy T*S EENTRO = -0.07043457
eigenvalues EBANDS = -52709.01292991
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3449.48298647 eV
energy without entropy = -3449.41255190 energy(sigma->0) = -3449.45950828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2285: real time 0.2285
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 150.5884: real time 150.6388
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7505: real time 0.7565
MIXING: cpu time 0.0132: real time 0.0132
--------------------------------------------
LOOP: cpu time 151.6673: real time 151.7237
eigenvalue-minimisations : 10896
total energy-change (2. order) : 0.7198225E+04 (-0.7798851E+03)
number of electron 1526.0009310 magnetization
augmentation part 309.9386290 magnetization
Broyden mixing:
rms(total) = 0.11825E+03 rms(broyden)= 0.11825E+03
rms(prec ) = 0.12808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4229
1.3664 0.2647 0.2647 0.1554 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -703740.26818876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7319.63015212
PAW double counting = 536903.43253227 -535046.76568601
entropy T*S EENTRO = -0.00085095
eigenvalues EBANDS = -39185.63310779
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3748.74181969 eV
energy without entropy = 3748.74267064 energy(sigma->0) = 3748.74210334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2131: real time 0.2131
SETDIJ: cpu time 0.2644: real time 0.2643
EDDAV: cpu time 123.4194: real time 123.4804
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7914: real time 0.7971
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 124.7079: real time 124.7745
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.2778833E+04 (-0.9163802E+03)
number of electron 1526.0008495 magnetization
augmentation part 299.1610978 magnetization
Broyden mixing:
rms(total) = 0.10693E+03 rms(broyden)= 0.10693E+03
rms(prec ) = 0.10991E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4181
1.4822 0.2686 0.2686 0.2126 0.2126 0.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -705892.47200540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7339.09466019
PAW double counting = 607101.90472610 -605204.14648150
entropy T*S EENTRO = -0.01669794
eigenvalues EBANDS = -34315.13659351
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6527.57457676 eV
energy without entropy = 6527.59127469 energy(sigma->0) = 6527.58014273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2007: real time 0.2008
SETDIJ: cpu time 0.0885: real time 0.0885
EDDAV: cpu time 124.7673: real time 124.8302
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5971: real time 0.6052
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 125.6728: real time 125.7437
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.1633758E+03 (-0.5365888E+03)
number of electron 1526.0008237 magnetization
augmentation part 297.5477202 magnetization
Broyden mixing:
rms(total) = 0.10780E+03 rms(broyden)= 0.10780E+03
rms(prec ) = 0.11406E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4043
1.5986 0.2740 0.2740 0.2614 0.2614 0.0657 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708958.90215857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7331.77064802
PAW double counting = 650274.23157229 -648390.36340643
entropy T*S EENTRO = -0.02335933
eigenvalues EBANDS = -31390.86150911
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6364.19875567 eV
energy without entropy = 6364.22211500 energy(sigma->0) = 6364.20654211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2156
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 120.2402: real time 120.2892
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6342: real time 0.6400
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 121.1893: real time 121.2440
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.1122342E+04 (-0.4179556E+03)
number of electron 1526.0005941 magnetization
augmentation part 285.8899716 magnetization
Broyden mixing:
rms(total) = 0.97168E+02 rms(broyden)= 0.97167E+02
rms(prec ) = 0.97741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
1.5800 0.3951 0.3951 0.3300 0.3300 0.2494 0.0654 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708506.33777191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7327.35337268
PAW double counting = 722443.50414241 -720565.87435461
entropy T*S EENTRO = -0.02483475
eigenvalues EBANDS = -30710.42667830
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7486.54084434 eV
energy without entropy = 7486.56567908 energy(sigma->0) = 7486.54912259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2217: real time 0.2217
SETDIJ: cpu time 0.0906: real time 0.0906
EDDAV: cpu time 127.4121: real time 127.4613
DOS: cpu time 0.0066: real time 0.0066
CHARGE: cpu time 0.6530: real time 0.6573
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 128.3994: real time 128.4527
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.6133997E+03 (-0.1489781E+03)
number of electron 1526.0006783 magnetization
augmentation part 300.8850111 magnetization
Broyden mixing:
rms(total) = 0.75872E+02 rms(broyden)= 0.75870E+02
rms(prec ) = 0.82374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
1.8556 0.5637 0.5637 0.2991 0.2991 0.2543 0.2543 0.0655 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -707456.87530370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7307.94344498
PAW double counting = 765528.23042225 -763693.89077892
entropy T*S EENTRO = -0.03164128
eigenvalues EBANDS = -32310.58199756
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6873.14111457 eV
energy without entropy = 6873.17275585 energy(sigma->0) = 6873.15166166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1956: real time 0.1956
SETDIJ: cpu time 0.0904: real time 0.0904
EDDAV: cpu time 125.4899: real time 125.5277
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.7729: real time 0.7846
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 126.5688: real time 126.6182
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.3957219E+03 (-0.1147469E+04)
number of electron 1526.0013171 magnetization
augmentation part 294.0036059 magnetization
Broyden mixing:
rms(total) = 0.57335E+02 rms(broyden)= 0.57334E+02
rms(prec ) = 0.63437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4769
2.0596 0.5844 0.5844 0.3004 0.3004 0.3112 0.3112 0.1524 0.0655 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711025.17111920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.24127616
PAW double counting = 854977.82071371 -853190.92024672
entropy T*S EENTRO = 0.01586411
eigenvalues EBANDS = -28277.47046179
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7268.86299508 eV
energy without entropy = 7268.84713097 energy(sigma->0) = 7268.85770704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1838: real time 0.1838
SETDIJ: cpu time 0.0809: real time 0.0808
EDDAV: cpu time 123.2196: real time 123.2874
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6100: real time 0.6172
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 124.1192: real time 124.1940
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.4396374E+03 (-0.2142470E+03)
number of electron 1525.9910171 magnetization
augmentation part 291.3615433 magnetization
Broyden mixing:
rms(total) = 0.41209E+02 rms(broyden)= 0.41208E+02
rms(prec ) = 0.44693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
1.9271 0.6530 0.6530 0.2991 0.2991 0.3539 0.3539 0.1902 0.1902 0.0655
0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709035.96111005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7291.93378100
PAW double counting = 953283.41586957 -951480.04334538
entropy T*S EENTRO = -0.04972402
eigenvalues EBANDS = -29849.14202473
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7708.50041520 eV
energy without entropy = 7708.55013922 energy(sigma->0) = 7708.51698987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3480: real time 0.3479
SETDIJ: cpu time 0.0733: real time 0.0732
EDDAV: cpu time 119.5710: real time 119.6140
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5899: real time 0.5933
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 120.6002: real time 120.6465
eigenvalue-minimisations : 9560
total energy-change (2. order) : 0.1558655E+03 (-0.3711672E+02)
number of electron 1526.0026865 magnetization
augmentation part 287.5717596 magnetization
Broyden mixing:
rms(total) = 0.31047E+02 rms(broyden)= 0.31045E+02
rms(prec ) = 0.32294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4736
1.8845 0.7531 0.7531 0.2987 0.2987 0.3899 0.3899 0.2792 0.2792 0.1912
0.0655 0.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709831.56821687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7290.37293424
PAW double counting = 959639.60387825 -957835.42936780
entropy T*S EENTRO = -0.01356988
eigenvalues EBANDS = -28896.94673286
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7864.36589389 eV
energy without entropy = 7864.37946377 energy(sigma->0) = 7864.37041718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1610: real time 0.1609
SETDIJ: cpu time 0.0662: real time 0.0662
EDDAV: cpu time 118.6058: real time 118.6499
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.5938: real time 0.5977
MIXING: cpu time 0.0139: real time 0.0139
--------------------------------------------
LOOP: cpu time 119.4461: real time 119.4940
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.5761558E+01 (-0.1923640E+02)
number of electron 1526.0005599 magnetization
augmentation part 289.7530903 magnetization
Broyden mixing:
rms(total) = 0.26806E+02 rms(broyden)= 0.26805E+02
rms(prec ) = 0.28090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
2.0583 0.7729 0.7729 0.4537 0.4537 0.2991 0.2991 0.3315 0.3315 0.1917
0.1917 0.0655 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708552.34356628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7282.25086964
PAW double counting = 968763.36977760 -966980.69379372
entropy T*S EENTRO = 0.00057639
eigenvalues EBANDS = -30140.80338094
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7870.12745150 eV
energy without entropy = 7870.12687511 energy(sigma->0) = 7870.12725937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1640
SETDIJ: cpu time 0.0667: real time 0.0666
EDDAV: cpu time 114.9244: real time 114.9859
DOS: cpu time 0.0034: real time 0.0035
CHARGE: cpu time 0.5911: real time 0.5964
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 115.7646: real time 115.8312
eigenvalue-minimisations : 9700
total energy-change (2. order) : 0.3754318E+02 (-0.1210601E+02)
number of electron 1525.9935273 magnetization
augmentation part 289.5490231 magnetization
Broyden mixing:
rms(total) = 0.19804E+02 rms(broyden)= 0.19803E+02
rms(prec ) = 0.20899E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
2.2449 0.9953 0.9953 0.4654 0.4654 0.2992 0.2992 0.4472 0.4472 0.2514
0.0655 0.2046 0.1898 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709551.17302560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7275.65491623
PAW double counting = 987783.66319115 -986018.48805989
entropy T*S EENTRO = -0.01707663
eigenvalues EBANDS = -29080.31628683
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7907.67062725 eV
energy without entropy = 7907.68770388 energy(sigma->0) = 7907.67631946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1605: real time 0.1606
SETDIJ: cpu time 0.0635: real time 0.0635
EDDAV: cpu time 109.2273: real time 109.2846
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5639: real time 0.5686
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 110.0331: real time 110.0952
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.3582748E+02 (-0.1048059E+02)
number of electron 1526.0187849 magnetization
augmentation part 290.6261385 magnetization
Broyden mixing:
rms(total) = 0.15258E+02 rms(broyden)= 0.15258E+02
rms(prec ) = 0.15650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
2.3906 1.2789 1.2789 0.2992 0.2992 0.4637 0.4637 0.4638 0.4638 0.3003
0.2652 0.0655 0.1010 0.1993 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709064.18647493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.83798612
PAW double counting = 1013868.25769570 -1012121.21007736
entropy T*S EENTRO = -0.00153937
eigenvalues EBANDS = -29507.54644859
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7943.49811038 eV
energy without entropy = 7943.49964975 energy(sigma->0) = 7943.49862351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.1576: real time 0.1576
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 113.7287: real time 113.7863
DOS: cpu time 0.0252: real time 0.0252
CHARGE: cpu time 0.5412: real time 0.5428
MIXING: cpu time 0.0165: real time 0.0165
--------------------------------------------
LOOP: cpu time 114.5214: real time 114.5805
eigenvalue-minimisations : 9720
total energy-change (2. order) :-0.1199899E+02 (-0.6259932E+01)
number of electron 1526.0044082 magnetization
augmentation part 290.4705375 magnetization
Broyden mixing:
rms(total) = 0.14775E+02 rms(broyden)= 0.14775E+02
rms(prec ) = 0.16400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
2.5316 1.5419 1.5419 0.2992 0.2992 0.4730 0.4730 0.5050 0.4296 0.4296
0.2742 0.2742 0.0655 0.1010 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709123.63427110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.45077836
PAW double counting = 1022308.03076122 -1020569.83811090
entropy T*S EENTRO = 0.02092513
eigenvalues EBANDS = -29450.87792727
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7931.49912426 eV
energy without entropy = 7931.47819913 energy(sigma->0) = 7931.49214921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1539: real time 0.1539
SETDIJ: cpu time 0.0606: real time 0.0606
EDDAV: cpu time 113.0646: real time 113.1379
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5846: real time 0.5893
MIXING: cpu time 0.0180: real time 0.0180
--------------------------------------------
LOOP: cpu time 113.8857: real time 113.9636
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.1707771E+02 (-0.4834420E+01)
number of electron 1526.0144633 magnetization
augmentation part 290.6124282 magnetization
Broyden mixing:
rms(total) = 0.12575E+02 rms(broyden)= 0.12574E+02
rms(prec ) = 0.13031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
2.5813 1.6998 1.6998 0.2992 0.2992 0.5564 0.4839 0.4839 0.4605 0.4605
0.2939 0.2939 0.0655 0.1010 0.2011 0.2011 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709040.46337894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.37405407
PAW double counting = 1026641.82458346 -1024909.64954854
entropy T*S EENTRO = -0.01597304
eigenvalues EBANDS = -29510.83987612
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7948.57682970 eV
energy without entropy = 7948.59280273 energy(sigma->0) = 7948.58215404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1577: real time 0.1577
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 112.5618: real time 112.6156
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6612: real time 0.6763
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 113.4564: real time 113.5253
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.1770743E+02 (-0.4909193E+01)
number of electron 1526.2218699 magnetization
augmentation part 290.5166874 magnetization
Broyden mixing:
rms(total) = 0.14743E+02 rms(broyden)= 0.14743E+02
rms(prec ) = 0.16120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
2.4470 1.7470 1.7470 0.2992 0.2992 0.5072 0.5072 0.4674 0.4674 0.4139
0.4139 0.3097 0.0655 0.1010 0.2360 0.2049 0.1849 0.1401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708980.73701559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7270.76923976
PAW double counting = 1022043.62563686 -1020314.53203059
entropy T*S EENTRO = -0.02612067
eigenvalues EBANDS = -29586.57728181
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7930.86939678 eV
energy without entropy = 7930.89551744 energy(sigma->0) = 7930.87810367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1541: real time 0.1541
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 116.1997: real time 116.2490
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5461: real time 0.5503
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 116.9764: real time 117.0299
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.1157444E+02 (-0.3669645E+01)
number of electron 1525.6043502 magnetization
augmentation part 289.6429123 magnetization
Broyden mixing:
rms(total) = 0.16612E+02 rms(broyden)= 0.16611E+02
rms(prec ) = 0.17343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.4052 1.7641 1.7641 0.5420 0.5420 0.2992 0.2992 0.4133 0.4133 0.4167
0.4167 0.0655 0.3019 0.1010 0.2212 0.2212 0.1812 0.2078 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709107.67728875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7273.90863458
PAW double counting = 1006567.98317502 -1004833.00095996
entropy T*S EENTRO = -0.04807974
eigenvalues EBANDS = -29457.06861302
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7942.44383694 eV
energy without entropy = 7942.49191667 energy(sigma->0) = 7942.45986351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1625: real time 0.1625
SETDIJ: cpu time 0.0612: real time 0.0611
EDDAV: cpu time 125.3490: real time 125.3870
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6509: real time 0.6540
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 126.2492: real time 126.2903
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.4205082E+01 ( 0.1528111E+01)
number of electron 1526.7109349 magnetization
augmentation part 289.8302580 magnetization
Broyden mixing:
rms(total) = 0.17141E+02 rms(broyden)= 0.17141E+02
rms(prec ) = 0.17818E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
2.3902 1.7891 1.7891 0.5334 0.5334 0.2992 0.2992 0.4143 0.4143 0.4332
0.4332 0.2992 0.2992 0.2913 0.0655 0.1010 0.2083 0.2083 0.1829 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709099.47317052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7271.80647712
PAW double counting = 1002103.89221574 -1000369.22852157
entropy T*S EENTRO = -0.04854355
eigenvalues EBANDS = -29467.05667130
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7938.23875472 eV
energy without entropy = 7938.28729827 energy(sigma->0) = 7938.25493591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2025: real time 0.2025
SETDIJ: cpu time 0.0665: real time 0.0664
EDDAV: cpu time 137.1609: real time 137.1990
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6174: real time 0.6237
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 138.0815: real time 138.1260
eigenvalue-minimisations : 12184
total energy-change (2. order) :-0.3754147E+00 (-0.6248882E+01)
number of electron 1526.6160081 magnetization
augmentation part 289.7846250 magnetization
Broyden mixing:
rms(total) = 0.17178E+02 rms(broyden)= 0.17177E+02
rms(prec ) = 0.17875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.4037 1.8113 1.8113 0.6329 0.6329 0.4841 0.4841 0.2992 0.2992 0.4212
0.4212 0.3952 0.3952 0.3046 0.0655 0.1010 0.2357 0.2047 0.1839 0.1654
0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709096.67879504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7275.15064224
PAW double counting = 1001298.56570208 -999564.24716001
entropy T*S EENTRO = -0.04584369
eigenvalues EBANDS = -29473.22817432
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7937.86334006 eV
energy without entropy = 7937.90918375 energy(sigma->0) = 7937.87862129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3568: real time 0.3567
SETDIJ: cpu time 0.0819: real time 0.0819
EDDAV: cpu time 125.7867: real time 125.8373
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6064: real time 0.6098
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 126.8583: real time 126.9122
eigenvalue-minimisations : 10764
total energy-change (2. order) :-0.4646971E+02 (-0.6690389E+01)
number of electron 1533.0876857 magnetization
augmentation part 291.6665102 magnetization
Broyden mixing:
rms(total) = 0.16187E+02 rms(broyden)= 0.16186E+02
rms(prec ) = 0.16860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
2.4959 1.7786 1.7786 0.8350 0.8350 0.5643 0.5643 0.2992 0.2992 0.4758
0.4758 0.4434 0.4434 0.3033 0.3033 0.0655 0.2637 0.1010 0.2016 0.1886
0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709076.76575971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7273.66483003
PAW double counting = 1002488.86725930 -1000757.55362922
entropy T*S EENTRO = -0.07911102
eigenvalues EBANDS = -29535.08692973
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7891.39362846 eV
energy without entropy = 7891.47273948 energy(sigma->0) = 7891.41999880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1709: real time 0.1708
SETDIJ: cpu time 0.0653: real time 0.0653
EDDAV: cpu time 120.4297: real time 120.4892
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5644: real time 0.5705
MIXING: cpu time 0.0227: real time 0.0227
--------------------------------------------
LOOP: cpu time 121.2560: real time 121.3215
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.7571119E+03 (-0.5913483E+03)
number of electron 1529.2536840 magnetization
augmentation part 289.7445519 magnetization
Broyden mixing:
rms(total) = 0.15260E+02 rms(broyden)= 0.15259E+02
rms(prec ) = 0.15648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
2.5272 1.7834 1.7834 0.8539 0.8539 0.5703 0.5703 0.2992 0.2992 0.4744
0.4744 0.4356 0.4356 0.3028 0.3028 0.2663 0.0655 0.1010 0.2010 0.1889
0.1694 0.1694 0.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709726.44096389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.80075342
PAW double counting = 1007557.16476970 -1005828.36305340
entropy T*S EENTRO = -0.02115135
eigenvalues EBANDS = -29661.20564301
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7134.28168028 eV
energy without entropy = 7134.30283163 energy(sigma->0) = 7134.28873073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1677: real time 0.1677
SETDIJ: cpu time 0.0486: real time 0.0486
EDDAV: cpu time 112.5745: real time 112.6297
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.8271: real time 0.8331
MIXING: cpu time 0.1106: real time 0.1105
--------------------------------------------
LOOP: cpu time 113.7322: real time 113.7932
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.3500142E+04 (-0.5965932E+03)
number of electron 1546.9401488 magnetization
augmentation part 296.1243098 magnetization
Broyden mixing:
rms(total) = 0.16459E+02 rms(broyden)= 0.16453E+02
rms(prec ) = 0.16875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
2.5341 1.7810 1.7810 0.8521 0.8521 0.5682 0.5682 0.2992 0.2992 0.4748
0.4748 0.4359 0.4359 0.3026 0.3026 0.2670 0.0655 0.1010 0.2010 0.1890
0.1694 0.1694 0.0162 0.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709735.99885206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.03686070
PAW double counting = 1010163.82034053 -1008434.25120714
entropy T*S EENTRO = 0.01890650
eigenvalues EBANDS = -33140.83353790
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3634.13947943 eV
energy without entropy = 3634.12057294 energy(sigma->0) = 3634.13317727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2210: real time 0.2210
SETDIJ: cpu time 0.1155: real time 0.1155
EDDAV: cpu time 117.2472: real time 117.3082
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6069: real time 0.6135
MIXING: cpu time 0.0306: real time 0.0306
--------------------------------------------
LOOP: cpu time 118.2263: real time 118.2938
eigenvalue-minimisations : 9484
total energy-change (2. order) :-0.4251440E+07 (-0.4211424E+07)
number of electron 1561.0437105 magnetization
augmentation part 295.8050964 magnetization
Broyden mixing:
rms(total) = 0.44473E+02 rms(broyden)= 0.44451E+02
rms(prec ) = 0.45050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5274
2.5020 1.7958 1.7958 0.8726 0.8726 0.5544 0.5544 0.4755 0.4755 0.2992
0.2992 0.4273 0.4273 0.3055 0.3055 0.2707 0.0655 0.1010 0.2005 0.1893
0.1694 0.1694 0.0021 0.0269 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709739.99818657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7339.71512796
PAW double counting = 1010446.47355398 -1008716.85500443
entropy T*S EENTRO = -0.01302492
eigenvalues EBANDS = -4284633.89932478
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4247806.22988996 eV
energy without entropy = -4247806.21686504 energy(sigma->0) = -4247806.22554832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2039: real time 0.2038
SETDIJ: cpu time 0.0787: real time 0.0788
EDDAV: cpu time 116.2372: real time 116.2945
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5729: real time 0.5796
MIXING: cpu time 0.0323: real time 0.0323
--------------------------------------------
LOOP: cpu time 117.1302: real time 117.1941
eigenvalue-minimisations : 9452
total energy-change (2. order) :-0.1122449E+07 (-0.4844307E+07)
number of electron 1502.5488334 magnetization
augmentation part 276.9752984 magnetization
Broyden mixing:
rms(total) = 0.75228E+02 rms(broyden)= 0.75198E+02
rms(prec ) = 0.77626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5064
2.4287 1.7934 1.7934 0.8936 0.8936 0.5565 0.5565 0.4740 0.4740 0.2992
0.2992 0.4357 0.4357 0.2989 0.2989 0.2686 0.0655 0.1010 0.2007 0.1892
0.1699 0.1699 0.0422 0.0033 0.0062 0.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709735.55482713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7386.89059683
PAW double counting = 1008929.63139139 -1007202.78463796
entropy T*S EENTRO = -0.02311493
eigenvalues EBANDS = -5407131.54235007
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5370255.03597307 eV
energy without entropy = -5370255.01285814 energy(sigma->0) = -5370255.02826809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1996: real time 0.1996
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 104.1293: real time 104.1899
DOS: cpu time 0.0073: real time 0.0073
CHARGE: cpu time 0.6380: real time 0.6445
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 105.1016: real time 105.1686
eigenvalue-minimisations : 8128
total energy-change (2. order) :-0.8186605E+08 (-0.2088525E+08)
number of electron 1420.7964942 magnetization
augmentation part 266.9348889 magnetization
Broyden mixing:
rms(total) = 0.73143E+02 rms(broyden)= 0.73116E+02
rms(prec ) = 0.77211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4882
2.4119 1.8019 1.8019 0.8970 0.8970 0.5564 0.5564 0.4739 0.4739 0.2992
0.2992 0.4355 0.4355 0.3005 0.3005 0.2677 0.0655 0.1010 0.2008 0.1891
0.1699 0.1699 0.0409 0.0036 0.0052 0.0052 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709725.67438115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.51034254
PAW double counting = 1006385.31929849 -1004660.46081421
entropy T*S EENTRO = -0.04500668
eigenvalues EBANDS = -87273014.52835490
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87236309.53194711 eV
energy without entropy =-87236309.48694043 energy(sigma->0) =-87236309.51694489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2300: real time 0.2300
SETDIJ: cpu time 0.2756: real time 0.2756
EDDAV: cpu time 104.3747: real time 104.4313
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5054: real time 0.5097
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 105.4166: real time 105.4774
eigenvalue-minimisations : 8320
total energy-change (2. order) : 0.6752671E+08 (-0.1677672E+08)
number of electron 1335.5577277 magnetization
augmentation part 238.3556697 magnetization
Broyden mixing:
rms(total) = 0.80498E+02 rms(broyden)= 0.80475E+02
rms(prec ) = 0.86275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
2.4075 1.8026 1.8026 0.8977 0.8977 0.5565 0.5565 0.4738 0.4738 0.2992
0.2992 0.4350 0.4350 0.3009 0.3009 0.2677 0.0655 0.1010 0.2008 0.1891
0.1698 0.1698 0.0374 0.0269 0.0036 0.0046 0.0046 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709718.93680219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6980.92645849
PAW double counting = 1005039.20676517 -1003318.24117044
entropy T*S EENTRO = -0.00372912
eigenvalues EBANDS = -19746085.31359870
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19709604.01510797 eV
energy without entropy =-19709604.01137886 energy(sigma->0) =-19709604.01386493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1357: real time 0.1356
SETDIJ: cpu time 0.0601: real time 0.0601
EDDAV: cpu time 103.0027: real time 103.0576
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5218: real time 0.5255
MIXING: cpu time 0.0312: real time 0.0312
--------------------------------------------
LOOP: cpu time 103.7554: real time 103.8139
eigenvalue-minimisations : 8808
total energy-change (2. order) :-0.3721958E+10 (-0.2411219E+09)
number of electron 1236.0347141 magnetization
augmentation part 220.6035364 magnetization
Broyden mixing:
rms(total) = 0.10316E+03 rms(broyden)= 0.10313E+03
rms(prec ) = 0.11035E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
2.4075 1.8026 1.8026 0.8976 0.8976 0.5565 0.5565 0.4738 0.4738 0.2992
0.2992 0.4351 0.4351 0.3009 0.3009 0.2677 0.0655 0.1010 0.2008 0.1891
0.1698 0.1698 0.0373 0.0270 0.0036 0.0046 0.0046 0.0057 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709716.58905341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6756.80969590
PAW double counting = 1004992.85958596 -1003275.89546258
entropy T*S EENTRO = 0.00975371
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1391: real time 0.1391
SETDIJ: cpu time 0.2462: real time 0.2462
EDDAV: cpu time 101.4279: real time 101.5268
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.7164: real time 0.7238
MIXING: cpu time 0.0321: real time 0.0320
--------------------------------------------
LOOP: cpu time 102.5661: real time 102.6724
eigenvalue-minimisations : 8464
total energy-change (2. order) : 0.1487703E+10 (-0.3907123E+09)
number of electron 1172.4996332 magnetization
augmentation part 182.6118897 magnetization
Broyden mixing:
rms(total) = 0.10162E+03 rms(broyden)= 0.10158E+03
rms(prec ) = 0.11213E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
2.4087 1.8032 1.8032 0.8973 0.8973 0.5572 0.5572 0.4737 0.4737 0.2992
0.2992 0.4361 0.4361 0.3014 0.3014 0.2669 0.0655 0.1010 0.2008 0.1891
0.1697 0.1697 0.0322 0.0322 0.0057 0.0049 0.0049 0.0036 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709715.05580525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6505.70403940
PAW double counting = 1005898.75224302 -1004178.46134708
entropy T*S EENTRO = 0.00820366
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1537: real time 0.1537
SETDIJ: cpu time 0.0654: real time 0.0654
EDDAV: cpu time 100.3647: real time 100.4182
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.5929: real time 0.6010
MIXING: cpu time 0.0444: real time 0.0444
--------------------------------------------
LOOP: cpu time 101.2242: real time 101.2856
eigenvalue-minimisations : 8440
total energy-change (2. order) :-0.3662321E+09 (-0.3573802E+09)
number of electron 1125.3287964 magnetization
augmentation part 176.2390478 magnetization
Broyden mixing:
rms(total) = 0.10697E+03 rms(broyden)= 0.10695E+03
rms(prec ) = 0.11839E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
2.3533 1.8263 1.8263 0.9110 0.9110 0.5458 0.5458 0.4745 0.4745 0.2992
0.2992 0.4264 0.4264 0.3029 0.3029 0.2690 0.2005 0.1894 0.1699 0.1699
0.1010 0.0655 0.0460 0.0279 0.0054 0.0054 0.0036 0.0032 0.0027 0.0025
0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709720.09975463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6355.72653772
PAW double counting = 1004535.07221253 -1002818.65764765
entropy T*S EENTRO = -0.02168781
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.3024: real time 0.3023
SETDIJ: cpu time 0.0906: real time 0.0906
EDDAV: cpu time 105.9485: real time 106.0049
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5587: real time 0.5661
MIXING: cpu time 0.0314: real time 0.0314
--------------------------------------------
LOOP: cpu time 106.9359: real time 106.9996
eigenvalue-minimisations : 8392
total energy-change (2. order) :-0.4760627E+09 (-0.3363710E+09)
number of electron 1106.9797458 magnetization
augmentation part 150.5831545 magnetization
Broyden mixing:
rms(total) = 0.11382E+03 rms(broyden)= 0.11380E+03
rms(prec ) = 0.12597E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.3533 1.8270 1.8270 0.9111 0.9111 0.5455 0.5455 0.4745 0.4745 0.2992
0.2992 0.4260 0.4260 0.3030 0.3030 0.2692 0.2005 0.1894 0.1698 0.1698
0.1010 0.0655 0.0469 0.0274 0.0053 0.0053 0.0036 0.0025 0.0025 0.0007
0.0019 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709660.15858862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6247.73707613
PAW double counting = 1000711.56520703 -999000.80890742
entropy T*S EENTRO = 0.02701035
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1294: real time 0.1294
SETDIJ: cpu time 0.0572: real time 0.0572
EDDAV: cpu time 107.9825: real time 108.0465
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.4937: real time 0.5018
MIXING: cpu time 0.0371: real time 0.0371
--------------------------------------------
LOOP: cpu time 108.7052: real time 108.7772
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.9034456E+10 (-0.1012616E+10)
number of electron 1094.9580033 magnetization
augmentation part 126.8035598 magnetization
Broyden mixing:
rms(total) = 0.11257E+03 rms(broyden)= 0.11255E+03
rms(prec ) = 0.12488E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3999
2.3544 1.8277 1.8277 0.9116 0.9116 0.5446 0.5446 0.4746 0.4746 0.2992
0.2992 0.4256 0.4256 0.3030 0.3030 0.2694 0.2005 0.1894 0.1698 0.1698
0.1010 0.0655 0.0491 0.0259 0.0054 0.0054 0.0042 0.0036 0.0027 0.0027
0.0019 0.0019 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709663.91477778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6209.82264877
PAW double counting = 1000791.91838735 -999089.53818302
entropy T*S EENTRO = -0.03068553
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1638: real time 0.1639
SETDIJ: cpu time 0.0659: real time 0.0659
EDDAV: cpu time 103.9430: real time 104.0222
DOS: cpu time 0.0079: real time 0.0079
CHARGE: cpu time 0.5874: real time 0.5929
MIXING: cpu time 0.0442: real time 0.0442
--------------------------------------------
LOOP: cpu time 104.8128: real time 104.8974
eigenvalue-minimisations : 8752
total energy-change (2. order) : 0.6542059E+10 (-0.1170444E+10)
number of electron 1106.9365335 magnetization
augmentation part 128.4253816 magnetization
Broyden mixing:
rms(total) = 0.12273E+03 rms(broyden)= 0.12273E+03
rms(prec ) = 0.13545E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.3585 1.8299 1.8299 0.9098 0.9098 0.5475 0.5475 0.4739 0.4739 0.2992
0.2992 0.4258 0.4258 0.3030 0.3030 0.2692 0.2004 0.1894 0.1698 0.1698
0.1010 0.0655 0.0506 0.0249 0.0055 0.0055 0.0042 0.0036 0.0028 0.0028
0.0011 0.0018 0.0018 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709668.42214499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6184.99203386
PAW double counting = 1000790.10695836 -999090.29681211
entropy T*S EENTRO = -0.03575069
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1762: real time 0.1762
SETDIJ: cpu time 0.0735: real time 0.0735
EDDAV: cpu time 102.9453: real time 103.0011
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.7563: real time 0.7600
MIXING: cpu time 0.1342: real time 0.1342
--------------------------------------------
LOOP: cpu time 104.0939: real time 104.1533
eigenvalue-minimisations : 8624
total energy-change (2. order) :-0.1535681E+10 (-0.5542173E+09)
number of electron 1119.2290292 magnetization
augmentation part 119.6473445 magnetization
Broyden mixing:
rms(total) = 0.12099E+03 rms(broyden)= 0.12097E+03
rms(prec ) = 0.13362E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
2.3607 1.8304 1.8304 0.9089 0.9089 0.5478 0.5478 0.4738 0.4738 0.2992
0.2992 0.4256 0.4256 0.3027 0.3027 0.2695 0.2003 0.1895 0.1698 0.1698
0.1010 0.0655 0.0511 0.0245 0.0056 0.0056 0.0044 0.0036 0.0028 0.0028
0.0018 0.0018 0.0020 0.0004 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709672.75959568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6212.84874629
PAW double counting = 1001207.44062598 -999509.38941406
entropy T*S EENTRO = -0.00939143
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1626: real time 0.1626
SETDIJ: cpu time 0.0730: real time 0.0730
EDDAV: cpu time 112.1925: real time 112.2444
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.6052: real time 0.6110
MIXING: cpu time 0.0482: real time 0.0482
--------------------------------------------
LOOP: cpu time 113.0890: real time 113.1467
eigenvalue-minimisations : 9144
total energy-change (2. order) :-0.6836607E+10 (-0.7519277E+10)
number of electron 1222.2871552 magnetization
augmentation part 121.2932443 magnetization
Broyden mixing:
rms(total) = 0.11597E+03 rms(broyden)= 0.11594E+03
rms(prec ) = 0.12786E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3671
2.3657 1.8294 1.8294 0.9091 0.9091 0.5468 0.5468 0.4739 0.4739 0.2992
0.2992 0.4253 0.4253 0.3026 0.3026 0.2697 0.2003 0.1895 0.1698 0.1698
0.1010 0.0655 0.0515 0.0248 0.0056 0.0056 0.0036 0.0032 0.0032 0.0026
0.0026 0.0018 0.0018 0.0015 0.0015 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709665.91003125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6235.57916363
PAW double counting = 1001792.43348106 -1000088.37404641
entropy T*S EENTRO = -0.02290166
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1731: real time 0.1730
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 111.1045: real time 111.1640
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.5775: real time 0.5837
MIXING: cpu time 0.0502: real time 0.0502
--------------------------------------------
LOOP: cpu time 111.9925: real time 112.0581
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.8165462E+10 (-0.1835418E+10)
number of electron 1253.1401199 magnetization
augmentation part 122.2970194 magnetization
Broyden mixing:
rms(total) = 0.11796E+03 rms(broyden)= 0.11795E+03
rms(prec ) = 0.12949E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3574
2.3740 1.8300 1.8300 0.9048 0.9048 0.5498 0.5498 0.4735 0.4735 0.2992
0.2992 0.4263 0.4263 0.3022 0.3022 0.2681 0.2005 0.1894 0.1700 0.1700
0.1010 0.0655 0.0492 0.0244 0.0052 0.0052 0.0047 0.0047 0.0030 0.0030
0.0030 0.0017 0.0017 0.0037 0.0023 0.0023 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709665.34105657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6475.49954303
PAW double counting = 1001972.88584120 -1000267.81359305
entropy T*S EENTRO = -0.02586937
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1769: real time 0.1769
SETDIJ: cpu time 0.0782: real time 0.0781
EDDAV: cpu time 116.2166: real time 116.2809
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4788: real time 0.4843
MIXING: cpu time 0.0443: real time 0.0443
--------------------------------------------
LOOP: cpu time 116.9986: real time 117.0684
eigenvalue-minimisations : 11096
total energy-change (2. order) :-0.6463269E+10 (-0.8603705E+10)
number of electron 1355.4863133 magnetization
augmentation part 146.5617253 magnetization
Broyden mixing:
rms(total) = 0.10444E+03 rms(broyden)= 0.10441E+03
rms(prec ) = 0.11370E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3482
2.4032 1.8179 1.8179 0.9045 0.9045 0.5479 0.5479 0.4735 0.4735 0.2992
0.2992 0.4257 0.4257 0.3024 0.3024 0.2694 0.2003 0.1896 0.1701 0.1701
0.1010 0.0655 0.0466 0.0265 0.0055 0.0055 0.0054 0.0054 0.0037 0.0023
0.0023 0.0028 0.0028 0.0027 0.0027 0.0016 0.0016 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709682.82276036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6552.75685988
PAW double counting = 1002628.49445101 -1000927.23738818
entropy T*S EENTRO = 0.01189297
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1592: real time 0.1592
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 105.0969: real time 105.1477
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.4872: real time 0.4941
MIXING: cpu time 0.0432: real time 0.0432
--------------------------------------------
LOOP: cpu time 105.8495: real time 105.9072
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.1000393E+11 (-0.5596830E+09)
number of electron 1370.9832675 magnetization
augmentation part 138.9456599 magnetization
Broyden mixing:
rms(total) = 0.11373E+03 rms(broyden)= 0.11373E+03
rms(prec ) = 0.12362E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
2.3897 1.8198 1.8198 0.9024 0.9024 0.5502 0.5502 0.4733 0.4733 0.2992
0.2992 0.4268 0.4268 0.3025 0.3025 0.2685 0.2004 0.1895 0.1700 0.1700
0.1010 0.0655 0.0352 0.0352 0.0058 0.0058 0.0054 0.0054 0.0040 0.0028
0.0028 0.0037 0.0028 0.0024 0.0024 0.0029 0.0017 0.0017 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709661.81345530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6806.28864573
PAW double counting = 1005015.47969176 -1003300.15377691
entropy T*S EENTRO = -0.00373006
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1334: real time 0.1333
SETDIJ: cpu time 0.0480: real time 0.0480
EDDAV: cpu time 122.2926: real time 122.3415
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5380: real time 0.5451
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 123.0623: real time 123.1183
eigenvalue-minimisations : 12240
total energy-change (2. order) :-0.1342948E+10 (-0.3025583E+09)
number of electron 1344.5472967 magnetization
augmentation part 149.1402133 magnetization
Broyden mixing:
rms(total) = 0.11176E+03 rms(broyden)= 0.11175E+03
rms(prec ) = 0.12098E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
2.3870 1.8202 1.8202 0.9022 0.9022 0.5499 0.5499 0.4734 0.4734 0.2992
0.2992 0.4266 0.4266 0.3023 0.3023 0.2688 0.2004 0.1895 0.1700 0.1700
0.1010 0.0655 0.0355 0.0355 0.0055 0.0055 0.0054 0.0054 0.0046 0.0036
0.0036 0.0037 0.0029 0.0029 0.0023 0.0023 0.0029 0.0017 0.0017 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709621.72416244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6846.67779475
PAW double counting = 1003431.85370456 -1001723.88743987
entropy T*S EENTRO = 0.01846361
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1464: real time 0.1464
SETDIJ: cpu time 0.0472: real time 0.0472
EDDAV: cpu time 105.9015: real time 105.9510
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5217: real time 0.5260
MIXING: cpu time 0.0476: real time 0.0476
--------------------------------------------
LOOP: cpu time 106.6682: real time 106.7220
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3794095E+10 (-0.2630738E+09)
number of electron 1336.9720457 magnetization
augmentation part 150.7251418 magnetization
Broyden mixing:
rms(total) = 0.11012E+03 rms(broyden)= 0.11011E+03
rms(prec ) = 0.11909E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3240
2.4796 1.7972 1.7972 0.8989 0.8989 0.5432 0.5432 0.4740 0.4740 0.2992
0.2992 0.4294 0.4294 0.3033 0.3033 0.2681 0.0655 0.1010 0.2008 0.1892
0.1698 0.1698 0.0353 0.0353 0.0096 0.0096 0.0073 0.0073 0.0070 0.0070
0.0056 0.0056 0.0037 0.0028 0.0028 0.0029 0.0017 0.0017 0.0024 0.0024
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709617.91875712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6776.51701794
PAW double counting = 1002373.55979729 -1000660.23644841
entropy T*S EENTRO = 0.01849875
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1431: real time 0.1430
SETDIJ: cpu time 0.0631: real time 0.0631
EDDAV: cpu time 110.7840: real time 110.8389
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.4982: real time 0.5045
MIXING: cpu time 0.0514: real time 0.0514
--------------------------------------------
LOOP: cpu time 111.5428: real time 111.6040
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.1062095E+11 (-0.5256184E+09)
number of electron 1306.0156109 magnetization
augmentation part 149.7729440 magnetization
Broyden mixing:
rms(total) = 0.10395E+03 rms(broyden)= 0.10394E+03
rms(prec ) = 0.11202E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
2.4665 1.8022 1.8022 0.8998 0.8998 0.5377 0.5377 0.4746 0.4746 0.2992
0.2992 0.4273 0.4273 0.3055 0.3055 0.2639 0.2016 0.1887 0.1694 0.1694
0.1010 0.0655 0.0394 0.0288 0.0143 0.0143 0.0084 0.0082 0.0082 0.0078
0.0078 0.0055 0.0055 0.0029 0.0028 0.0028 0.0017 0.0017 0.0037 0.0024
0.0024 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709548.85626925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6755.41249980
PAW double counting = 1009402.12030331 -1007690.19061304
entropy T*S EENTRO = 0.04598514
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1474: real time 0.1474
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 98.8746: real time 98.9191
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.4946: real time 0.5013
MIXING: cpu time 0.0505: real time 0.0505
--------------------------------------------
LOOP: cpu time 99.6218: real time 99.6730
eigenvalue-minimisations : 9416
total energy-change (2. order) : 0.1430392E+11 (-0.2919078E+09)
number of electron 1341.3274104 magnetization
augmentation part 127.3616624 magnetization
Broyden mixing:
rms(total) = 0.14696E+03 rms(broyden)= 0.14694E+03
rms(prec ) = 0.15764E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3089
2.4581 1.7973 1.7973 0.8999 0.8999 0.5391 0.5391 0.4748 0.4748 0.2992
0.2992 0.4298 0.4298 0.3056 0.3056 0.2629 0.0655 0.1010 0.2017 0.1886
0.1694 0.1694 0.0337 0.0337 0.0152 0.0152 0.0086 0.0077 0.0077 0.0080
0.0080 0.0056 0.0056 0.0029 0.0028 0.0028 0.0017 0.0017 0.0037 0.0024
0.0024 0.0026 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709414.83135989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6672.16464072
PAW double counting = 1008969.86808478 -1007259.92879744
entropy T*S EENTRO = 0.00417795
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1489
SETDIJ: cpu time 0.0496: real time 0.0496
EDDAV: cpu time 91.0520: real time 91.1045
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5727: real time 0.5759
MIXING: cpu time 0.0542: real time 0.0542
--------------------------------------------
LOOP: cpu time 91.8809: real time 91.9366
eigenvalue-minimisations : 8424
total energy-change (2. order) :-0.3631473E+10 (-0.4562823E+10)
number of electron 1239.4252942 magnetization
augmentation part 114.7328017 magnetization
Broyden mixing:
rms(total) = 0.14706E+03 rms(broyden)= 0.14704E+03
rms(prec ) = 0.15946E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3017
2.4628 1.7912 1.7912 0.9023 0.9023 0.5342 0.5342 0.4766 0.4766 0.2992
0.2992 0.4287 0.4287 0.3062 0.3062 0.2626 0.0655 0.1010 0.2018 0.1886
0.1697 0.1697 0.0316 0.0316 0.0165 0.0165 0.0081 0.0081 0.0079 0.0079
0.0083 0.0056 0.0056 0.0045 0.0028 0.0028 0.0029 0.0017 0.0017 0.0042
0.0037 0.0024 0.0024 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709420.93740280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6770.47411788
PAW double counting = 1011874.34303141 -1010193.83543070
entropy T*S EENTRO = -0.01974778
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1503: real time 0.1503
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 92.8305: real time 92.8855
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.4778: real time 0.4870
MIXING: cpu time 0.0517: real time 0.0517
--------------------------------------------
LOOP: cpu time 93.5663: real time 93.6305
eigenvalue-minimisations : 8600
total energy-change (2. order) : 0.2484057E+10 (-0.1304012E+10)
number of electron 1185.0941022 magnetization
augmentation part 119.6258973 magnetization
Broyden mixing:
rms(total) = 0.12791E+03 rms(broyden)= 0.12790E+03
rms(prec ) = 0.14023E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
1.8211 1.2019 1.2019 0.8025 0.5459 0.5459 0.4114 0.4114 0.3137 0.3137
0.2751 0.2751 0.2207 0.1766 0.1766 0.0553 0.0356 0.0356 0.0215 0.0215
0.0162 0.0162 0.0087 0.0087 0.0075 0.0075 0.0068 0.0068 0.0048 0.0048
0.0031 0.0016 0.0016 0.0036 0.0036 0.0021 0.0021 0.0017 0.0017 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709383.77239469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6514.58887687
PAW double counting = 1011577.62229840 -1009902.07698066
entropy T*S EENTRO = 0.00648658
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1370: real time 0.1369
SETDIJ: cpu time 0.0501: real time 0.0501
EDDAV: cpu time 100.5182: real time 100.5667
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5058: real time 0.5108
MIXING: cpu time 0.0488: real time 0.0489
--------------------------------------------
LOOP: cpu time 101.2634: real time 101.3170
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.1892430E+10 (-0.1063820E+10)
number of electron 1143.4167151 magnetization
augmentation part 118.9088823 magnetization
Broyden mixing:
rms(total) = 0.12995E+03 rms(broyden)= 0.12994E+03
rms(prec ) = 0.14165E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2207
1.8095 1.2037 1.2037 0.8244 0.5394 0.5394 0.4098 0.4098 0.3081 0.3081
0.2684 0.2684 0.2214 0.1767 0.1767 0.0766 0.0766 0.0278 0.0278 0.0291
0.0291 0.0145 0.0145 0.0088 0.0088 0.0087 0.0087 0.0078 0.0078 0.0050
0.0050 0.0028 0.0016 0.0016 0.0022 0.0022 0.0032 0.0032 0.0018 0.0018
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709111.32262645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6389.82287760
PAW double counting = 991474.59620162 -989797.21367315
entropy T*S EENTRO = -0.01153297
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1806: real time 0.1807
SETDIJ: cpu time 0.0495: real time 0.0497
EDDAV: cpu time 99.0602: real time 99.1323
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6138: real time 0.6287
MIXING: cpu time 0.0472: real time 0.0472
--------------------------------------------
LOOP: cpu time 99.9553: real time 100.0424
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.5463114E+10 (-0.2305946E+10)
number of electron 1130.7786541 magnetization
augmentation part 106.5138835 magnetization
Broyden mixing:
rms(total) = 0.12162E+03 rms(broyden)= 0.12161E+03
rms(prec ) = 0.13330E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2168
1.8049 1.2079 1.2079 0.8524 0.5365 0.5365 0.4052 0.4052 0.3050 0.3050
0.2642 0.2642 0.2217 0.1764 0.1764 0.0705 0.0705 0.0543 0.0362 0.0362
0.0278 0.0278 0.0158 0.0158 0.0087 0.0087 0.0080 0.0080 0.0076 0.0076
0.0050 0.0050 0.0029 0.0016 0.0016 0.0022 0.0022 0.0033 0.0033 0.0022
0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -709162.67624299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6293.87267092
PAW double counting = 989204.80353147 -987524.83666836
entropy T*S EENTRO = 0.03086871
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1256: real time 0.1256
SETDIJ: cpu time 0.0514: real time 0.0513
EDDAV: cpu time 105.1381: real time 105.1861
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5146: real time 0.5224
MIXING: cpu time 0.0531: real time 0.0531
--------------------------------------------
LOOP: cpu time 105.8860: real time 105.9416
eigenvalue-minimisations : 10216
total energy-change (2. order) : 0.1307437E+10 (-0.6469023E+09)
number of electron 1141.5285432 magnetization
augmentation part 112.9241935 magnetization
Broyden mixing:
rms(total) = 0.12804E+03 rms(broyden)= 0.12803E+03
rms(prec ) = 0.13983E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2141
1.7994 1.2048 1.2048 0.8532 0.5349 0.5349 0.4045 0.4045 0.3071 0.3071
0.2657 0.2657 0.2247 0.1765 0.1765 0.0964 0.0964 0.0733 0.0456 0.0325
0.0325 0.0275 0.0275 0.0151 0.0151 0.0084 0.0084 0.0087 0.0087 0.0076
0.0076 0.0050 0.0050 0.0029 0.0016 0.0016 0.0022 0.0022 0.0030 0.0030
0.0028 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708929.61919232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6263.30941254
PAW double counting = 987150.74165952 -985478.81962170
entropy T*S EENTRO = 0.01730442
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1404: real time 0.1403
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 102.5216: real time 102.5788
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 0.5459: real time 0.5589
MIXING: cpu time 0.0519: real time 0.0519
--------------------------------------------
LOOP: cpu time 103.3172: real time 103.3872
eigenvalue-minimisations : 9808
total energy-change (2. order) : 0.3547127E+10 (-0.1227767E+10)
number of electron 1155.0625190 magnetization
augmentation part 103.8220778 magnetization
Broyden mixing:
rms(total) = 0.13302E+03 rms(broyden)= 0.13300E+03
rms(prec ) = 0.14514E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2117
1.7866 1.2030 1.2030 0.8966 0.5344 0.5344 0.4100 0.4100 0.3114 0.3114
0.2825 0.2140 0.2140 0.1768 0.1768 0.0897 0.1065 0.1065 0.0743 0.0448
0.0404 0.0404 0.0179 0.0179 0.0122 0.0122 0.0092 0.0092 0.0081 0.0081
0.0078 0.0078 0.0066 0.0045 0.0045 0.0028 0.0028 0.0024 0.0017 0.0017
0.0034 0.0022 0.0022 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708794.92637331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6289.63445580
PAW double counting = 986361.07932571 -984686.86474141
entropy T*S EENTRO = 0.01154388
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1291: real time 0.1291
SETDIJ: cpu time 0.0523: real time 0.0522
EDDAV: cpu time 99.1718: real time 99.2386
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5315: real time 0.5384
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 99.9409: real time 100.0146
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.1280208E+10 (-0.1853010E+10)
number of electron 1220.0581349 magnetization
augmentation part 109.2015409 magnetization
Broyden mixing:
rms(total) = 0.12549E+03 rms(broyden)= 0.12547E+03
rms(prec ) = 0.13711E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1785
1.9947 1.3292 0.7331 0.4359 0.4359 0.2998 0.2998 0.2879 0.2879 0.1886
0.1383 0.1340 0.1340 0.0742 0.0810 0.0810 0.0378 0.0378 0.0140 0.0119
0.0119 0.0090 0.0090 0.0092 0.0092 0.0067 0.0067 0.0058 0.0053 0.0053
0.0046 0.0037 0.0037 0.0023 0.0018 0.0018 0.0030 0.0024 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -708805.17969951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6317.60879892
PAW double counting = 988491.53939324 -986822.34853428
entropy T*S EENTRO = -0.01048215
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1414: real time 0.1413
SETDIJ: cpu time 0.0537: real time 0.0537
EDDAV: cpu time 108.8121: real time 108.8653
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.4912: real time 0.4934
MIXING: cpu time 0.0455: real time 0.0455
--------------------------------------------
LOOP: cpu time 109.5486: real time 109.6040
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.3330890E+10 (-0.6699483E+10)
number of electron 1313.9021536 magnetization
augmentation part 118.2379285 magnetization
Broyden mixing:
rms(total) = 0.11483E+03 rms(broyden)= 0.11481E+03
rms(prec ) = 0.12625E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1824
1.9953 1.3582 0.7367 0.4662 0.4662 0.3037 0.3037 0.2882 0.2882 0.1981
0.1981 0.1766 0.1388 0.1012 0.0907 0.0907 0.0698 0.0378 0.0378 0.0136
0.0112 0.0112 0.0100 0.0100 0.0092 0.0092 0.0069 0.0069 0.0059 0.0054
0.0054 0.0046 0.0036 0.0036 0.0024 0.0017 0.0017 0.0034 0.0020 0.0020
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -710751.33665138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6485.71216392
PAW double counting = 1050465.50900043 -1048743.59920215
entropy T*S EENTRO = -0.02189009
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1301: real time 0.1301
SETDIJ: cpu time 0.0493: real time 0.0493
EDDAV: cpu time 111.4060: real time 111.4915
DOS: cpu time 0.0047: real time 0.0048
CHARGE: cpu time 0.4634: real time 0.4670
MIXING: cpu time 0.0473: real time 0.0473
--------------------------------------------
LOOP: cpu time 112.1015: real time 112.1905
eigenvalue-minimisations : 10932
total energy-change (2. order) : 0.4643874E+10 (-0.1483113E+10)
number of electron 1345.7830089 magnetization
augmentation part 137.3181805 magnetization
Broyden mixing:
rms(total) = 0.11785E+03 rms(broyden)= 0.11785E+03
rms(prec ) = 0.12933E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1854
1.9839 1.3377 0.7375 0.4825 0.4825 0.3082 0.3082 0.2907 0.2907 0.2525
0.2525 0.1889 0.1376 0.1376 0.1028 0.1028 0.1080 0.0697 0.0382 0.0382
0.0154 0.0122 0.0122 0.0095 0.0095 0.0091 0.0091 0.0065 0.0065 0.0060
0.0060 0.0060 0.0047 0.0036 0.0036 0.0026 0.0017 0.0017 0.0035 0.0021
0.0021 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711211.82877992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6729.58460159
PAW double counting = 1055092.98749828 -1053330.88721760
entropy T*S EENTRO = -0.01309491
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1337: real time 0.1336
SETDIJ: cpu time 0.0495: real time 0.0495
EDDAV: cpu time 101.6133: real time 101.6909
DOS: cpu time 0.0162: real time 0.0162
CHARGE: cpu time 0.4458: real time 0.4464
MIXING: cpu time 0.0558: real time 0.0558
--------------------------------------------
LOOP: cpu time 102.3147: real time 102.3929
eigenvalue-minimisations : 11092
total energy-change (2. order) :-0.2322836E+10 (-0.3096833E+10)
number of electron 1309.6060010 magnetization
augmentation part 143.4677624 magnetization
Broyden mixing:
rms(total) = 0.94517E+02 rms(broyden)= 0.94504E+02
rms(prec ) = 0.10432E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1846
1.9869 1.3166 0.7315 0.4795 0.4795 0.2756 0.2756 0.3083 0.3083 0.2897
0.2897 0.1886 0.1372 0.1372 0.1424 0.1017 0.1017 0.1064 0.0710 0.0402
0.0402 0.0130 0.0106 0.0106 0.0106 0.0106 0.0091 0.0091 0.0066 0.0066
0.0057 0.0057 0.0060 0.0049 0.0037 0.0037 0.0024 0.0017 0.0017 0.0035
0.0021 0.0021 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711682.24287601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6814.59718316
PAW double counting = 1062797.81776342 -1061054.67755170
entropy T*S EENTRO = 0.00535132
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1469: real time 0.1470
SETDIJ: cpu time 0.0542: real time 0.0541
EDDAV: cpu time 79.6659: real time 79.7327
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.3434: real time 0.3517
MIXING: cpu time 0.0605: real time 0.0605
--------------------------------------------
LOOP: cpu time 80.2735: real time 80.3487
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.6982379E+10 (-0.6587990E+09)
number of electron 1322.0690286 magnetization
augmentation part 127.3885491 magnetization
Broyden mixing:
rms(total) = 0.11375E+03 rms(broyden)= 0.11374E+03
rms(prec ) = 0.12332E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1816
1.9925 1.3152 0.7279 0.4842 0.4842 0.2749 0.2749 0.3101 0.3101 0.2885
0.2885 0.1882 0.1017 0.1017 0.1523 0.1329 0.1329 0.1094 0.0711 0.0395
0.0402 0.0402 0.0128 0.0106 0.0106 0.0098 0.0098 0.0091 0.0091 0.0076
0.0076 0.0060 0.0048 0.0048 0.0037 0.0037 0.0049 0.0039 0.0024 0.0017
0.0017 0.0021 0.0021 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711102.72319271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6717.40187622
PAW double counting = 1064501.06946020 -1062740.39376817
entropy T*S EENTRO = 0.01294601
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1494: real time 0.1494
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 48.1710: real time 48.2376
DOS: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 48.3729: real time 48.4394
eigenvalue-minimisations : 10008
total energy-change (2. order) : 0.9994134E+10 (-0.6134635E+09)
number of electron 1322.0690286 magnetization
augmentation part 127.3885491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 525911.87495826
-Hartree energ DENC = -711159.06748098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6747.08138616
PAW double counting = 1065281.47908807 -1063521.49821662
entropy T*S EENTRO = 0.01885373
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
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 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -76.3416 2 -92.9234 3 -72.6081 4 -71.5964 5 -71.4325
6 -74.1196 7 -75.5142 8 -74.6356 9 -72.6508 10 -75.7807
11 -76.0642 12 -72.0817 13 -73.1164 14 -75.1251 15 -72.9480
16 -71.1413 17 -71.6835 18 -74.4044 19 -74.9043 20 -75.5672
21 -72.0273 22 -75.7154 23 -75.1694 24 -70.9802 25 -72.5723
26 -73.9018 27 -71.9459 28-132.8340 29 -71.4567 30 -74.1618
31 -75.4304 32 -74.0530 33 -74.5973 34 -75.8802 35 -75.1850
36 -71.0796 37 -72.9424 38 -93.0603 39 -71.9478 40 -70.6601
41 -71.4684 42 -73.3486 43 -74.2177 44 -74.6615 45 -74.3288
46 -74.2482 47 -75.1250 48 -70.9884 49 -71.5873 50-131.7122
51 -72.4445 52 -70.8911 53 -71.1269 54 -73.7864 55 -99.9442
56 -74.1553 57 -73.7200 58 -77.8316 59 -75.3786 60 -71.2002
61 -71.9854 62 -71.3194 63 -71.5307 64 -71.2836 65 -70.5489
66 -73.6411 67 -78.5818 68 -75.6612 69 -73.5898 70 -75.3714
71 -77.0715 72 -71.2656 73 -72.4961 74 -75.6589 75 -72.4679
76 -70.7205 77 -71.5592 78 -73.5503 79 -74.6835 80 -72.8042
81 -71.0018 82 -75.8278 83 -74.6417 84 -72.5882 85 -70.5410
86 -91.5870 87 -72.6357 88 -71.2178 89 -71.6332 90 -72.4722
91 -74.0080 92 -75.1723 93 -78.2091 94 -74.8532 95 -74.0126
96 -72.0202 97 -70.5686 98 -91.2184 99 -72.2762 100 -70.9512
101 -70.9889 102 -73.7719 103 -99.9165 104 -74.6168 105 -74.2552
106 -76.5891 107 -75.3601 108 -71.9072 109-108.7925
E-fermi : 15.4446 XC(G=0): -7.9679 alpha+bet :-13.4148
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 -8218.5647 2.00000
8 -6486.0791 2.00000
9 -6088.5798 2.00000
10 -6025.6145 2.00000
11 -4214.5180 2.00000
12 -3250.7138 2.00000
13 -2542.6117 2.00000
14 -2387.8156 2.00000
15 -2233.2711 2.00000
16 -1714.6533 2.00000
17 -1634.8247 2.00000
18 -1439.2039 2.00000
19 -1357.2051 2.00000
20 -1196.1008 2.00000
21 -1063.5665 2.00000
22 -883.1168 2.00000
23 -786.5894 2.00000
24 -779.7573 2.00000
25 -746.9199 2.00000
26 -692.7588 2.00000
27 -625.2826 2.00000
28 -608.7290 2.00000
29 -570.2059 2.00000
30 -539.1673 2.00000
31 -528.5511 2.00000
32 -506.7951 2.00000
33 -475.9259 2.00000
34 -421.9780 2.00000
35 -390.9980 2.00000
36 -359.4181 2.00000
37 -330.8181 2.00000
38 -323.9640 2.00000
39 -308.5380 2.00000
40 -301.9000 2.00000
41 -296.2999 2.00000
42 -286.4330 2.00000
43 -282.0494 2.00000
44 -263.7268 2.00000
45 -254.0886 2.00000
46 -241.6756 2.00000
47 -233.4041 2.00000
48 -226.3936 2.00000
49 -216.2141 2.00000
50 -213.2725 2.00000
51 -209.1192 2.00000
52 -194.4148 2.00000
53 -188.5093 2.00000
54 -183.1961 2.00000
55 -177.6742 2.00000
56 -174.4662 2.00000
57 -169.3781 2.00000
58 -167.3835 2.00000
59 -163.0551 2.00000
60 -150.0238 2.00000
61 -146.1984 2.00000
62 -142.2459 2.00000
63 -139.8650 2.00000
64 -138.5485 2.00000
65 -134.1423 2.00000
66 -131.7735 2.00000
67 -127.9366 2.00000
68 -126.9493 2.00000
69 -121.7365 2.00000
70 -115.7571 2.00000
71 -111.3455 2.00000
72 -110.1284 2.00000
73 -105.9632 2.00000
74 -105.1426 2.00000
75 -102.2422 2.00000
76 -99.5683 2.00000
77 -99.0135 2.00000
78 -98.2037 2.00000
79 -96.6748 2.00000
80 -94.5966 2.00000
81 -93.3347 2.00000
82 -90.4788 2.00000
83 -89.0291 2.00000
84 -88.4550 2.00000
85 -87.5933 2.00000
86 -86.0968 2.00000
87 -84.5669 2.00000
88 -83.9758 2.00000
89 -81.2037 2.00000
90 -80.7459 2.00000
91 -78.8599 2.00000
92 -76.7617 2.00000
93 -76.2541 2.00000
94 -75.6282 2.00000
95 -74.6044 2.00000
96 -72.6167 2.00000
97 -71.0395 2.00000
98 -70.7199 2.00000
99 -69.7040 2.00000
100 -69.0361 2.00000
101 -67.7215 2.00000
102 -67.4085 2.00000
103 -66.8661 2.00000
104 -65.7129 2.00000
105 -65.0326 2.00000
106 -64.7168 2.00000
107 -63.9411 2.00000
108 -63.1667 2.00000
109 -61.9959 2.00000
110 -61.6886 2.00000
111 -60.8383 2.00000
112 -60.3194 2.00000
113 -59.8738 2.00000
114 -59.1995 2.00000
115 -58.8849 2.00000
116 -58.0174 2.00000
117 -57.6201 2.00000
118 -56.9732 2.00000
119 -56.9007 2.00000
120 -56.6281 2.00000
121 -56.3718 2.00000
122 -56.0928 2.00000
123 -55.8900 2.00000
124 -55.8502 2.00000
125 -55.6553 2.00000
126 -55.4657 2.00000
127 -55.2311 2.00000
128 -55.1579 2.00000
129 -54.9808 2.00000
130 -54.8559 2.00000
131 -54.7188 2.00000
132 -54.6554 2.00000
133 -54.6087 2.00000
134 -54.5606 2.00000
135 -54.4824 2.00000
136 -54.4180 2.00000
137 -54.3681 2.00000
138 -54.3135 2.00000
139 -54.2410 2.00000
140 -54.1516 2.00000
141 -53.9833 2.00000
142 -53.8915 2.00000
143 -53.8667 2.00000
144 -53.8453 2.00000
145 -53.8230 2.00000
146 -53.7815 2.00000
147 -53.7116 2.00000
148 -53.6319 2.00000
149 -53.5833 2.00000
150 -53.5065 2.00000
151 -53.4640 2.00000
152 -53.3864 2.00000
153 -53.3104 2.00000
154 -53.2188 2.00000
155 -53.1420 2.00000
156 -53.0956 2.00000
157 -53.0339 2.00000
158 -52.9784 2.00000
159 -52.9043 2.00000
160 -52.8066 2.00000
161 -52.6781 2.00000
162 -52.4461 2.00000
163 -52.3615 2.00000
164 -52.2524 2.00000
165 -52.1571 2.00000
166 -51.9573 2.00000
167 -51.9202 2.00000
168 -51.7953 2.00000
169 -51.6952 2.00000
170 -51.6058 2.00000
171 -51.5721 2.00000
172 -51.5214 2.00000
173 -51.3198 2.00000
174 -51.2918 2.00000
175 -51.1785 2.00000
176 -51.1027 2.00000
177 -50.9938 2.00000
178 -50.8853 2.00000
179 -50.8436 2.00000
180 -50.8070 2.00000
181 -50.7331 2.00000
182 -50.6166 2.00000
183 -50.5256 2.00000
184 -50.5015 2.00000
185 -50.3469 2.00000
186 -50.2636 2.00000
187 -50.1919 2.00000
188 -50.1352 2.00000
189 -50.0055 2.00000
190 -49.8110 2.00000
191 -49.6646 2.00000
192 -49.4350 2.00000
193 -48.8489 2.00000
194 -48.6153 2.00000
195 -48.4587 2.00000
196 -47.8916 2.00000
197 -47.5843 2.00000
198 -47.1449 2.00000
199 -46.8796 2.00000
200 -46.4656 2.00000
201 -46.3213 2.00000
202 -45.8599 2.00000
203 -45.6169 2.00000
204 -45.3396 2.00000
205 -45.0383 2.00000
206 -44.7869 2.00000
207 -43.9886 2.00000
208 -43.8036 2.00000
209 -43.5338 2.00000
210 -42.7102 2.00000
211 -42.3093 2.00000
212 -41.9665 2.00000
213 -41.7637 2.00000
214 -41.2232 2.00000
215 -41.0178 2.00000
216 -40.7358 2.00000
217 -40.5652 2.00000
218 -40.1165 2.00000
219 -39.9659 2.00000
220 -39.8004 2.00000
221 -39.3058 2.00000
222 -38.8579 2.00000
223 -38.7625 2.00000
224 -38.5182 2.00000
225 -38.2392 2.00000
226 -38.0458 2.00000
227 -37.8611 2.00000
228 -37.6953 2.00000
229 -37.3123 2.00000
230 -37.1070 2.00000
231 -36.9515 2.00000
232 -36.5325 2.00000
233 -36.4085 2.00000
234 -36.1511 2.00000
235 -35.5438 2.00000
236 -35.3875 2.00000
237 -35.1208 2.00000
238 -34.7258 2.00000
239 -34.5937 2.00000
240 -34.3149 2.00000
241 -34.0947 2.00000
242 -33.7366 2.00000
243 -33.6237 2.00000
244 -33.4184 2.00000
245 -33.1994 2.00000
246 -33.0191 2.00000
247 -32.8192 2.00000
248 -32.6888 2.00000
249 -32.6050 2.00000
250 -32.4334 2.00000
251 -32.2260 2.00000
252 -32.0477 2.00000
253 -31.9269 2.00000
254 -31.5910 2.00000
255 -31.4242 2.00000
256 -31.1460 2.00000
257 -31.0968 2.00000
258 -31.0465 2.00000
259 -30.9246 2.00000
260 -30.8202 2.00000
261 -30.7160 2.00000
262 -30.6736 2.00000
263 -30.5400 2.00000
264 -30.4034 2.00000
265 -30.3059 2.00000
266 -30.2303 2.00000
267 -30.1323 2.00000
268 -30.0793 2.00000
269 -30.0011 2.00000
270 -29.9493 2.00000
271 -29.8780 2.00000
272 -29.7884 2.00000
273 -29.7012 2.00000
274 -29.6360 2.00000
275 -29.5656 2.00000
276 -29.4751 2.00000
277 -29.4336 2.00000
278 -29.3597 2.00000
279 -29.3183 2.00000
280 -29.2510 2.00000
281 -29.1952 2.00000
282 -29.1653 2.00000
283 -29.1188 2.00000
284 -29.0720 2.00000
285 -29.0471 2.00000
286 -29.0028 2.00000
287 -28.9396 2.00000
288 -28.9067 2.00000
289 -28.8667 2.00000
290 -28.8545 2.00000
291 -28.8431 2.00000
292 -28.8063 2.00000
293 -28.7954 2.00000
294 -28.7768 2.00000
295 -28.7528 2.00000
296 -28.7349 2.00000
297 -28.7081 2.00000
298 -28.6758 2.00000
299 -28.6489 2.00000
300 -28.6215 2.00000
301 -28.5806 2.00000
302 -28.5609 2.00000
303 -28.5453 2.00000
304 -28.5231 2.00000
305 -28.4938 2.00000
306 -28.4692 2.00000
307 -28.4471 2.00000
308 -28.4260 2.00000
309 -28.4080 2.00000
310 -28.3825 2.00000
311 -28.3710 2.00000
312 -28.3368 2.00000
313 -28.3241 2.00000
314 -28.2828 2.00000
315 -28.2346 2.00000
316 -28.1939 2.00000
317 -28.1871 2.00000
318 -28.1593 2.00000
319 -28.1505 2.00000
320 -28.1135 2.00000
321 -28.0931 2.00000
322 -28.0647 2.00000
323 -28.0450 2.00000
324 -28.0215 2.00000
325 -28.0125 2.00000
326 -27.9781 2.00000
327 -27.9580 2.00000
328 -27.9313 2.00000
329 -27.8789 2.00000
330 -27.8603 2.00000
331 -27.8363 2.00000
332 -27.8340 2.00000
333 -27.8038 2.00000
334 -27.7736 2.00000
335 -27.7409 2.00000
336 -27.7274 2.00000
337 -27.7073 2.00000
338 -27.6844 2.00000
339 -27.6562 2.00000
340 -27.6392 2.00000
341 -27.6145 2.00000
342 -27.5931 2.00000
343 -27.5799 2.00000
344 -27.5697 2.00000
345 -27.5582 2.00000
346 -27.5362 2.00000
347 -27.5207 2.00000
348 -27.5104 2.00000
349 -27.4928 2.00000
350 -27.4825 2.00000
351 -27.4625 2.00000
352 -27.4410 2.00000
353 -27.4232 2.00000
354 -27.3798 2.00000
355 -27.3642 2.00000
356 -27.3492 2.00000
357 -27.3175 2.00000
358 -27.2893 2.00000
359 -27.2695 2.00000
360 -27.2627 2.00000
361 -27.2144 2.00000
362 -27.1822 2.00000
363 -27.1701 2.00000
364 -27.1442 2.00000
365 -27.1044 2.00000
366 -27.0954 2.00000
367 -27.0267 2.00000
368 -27.0146 2.00000
369 -26.9702 2.00000
370 -26.9561 2.00000
371 -26.9411 2.00000
372 -26.9234 2.00000
373 -26.8744 2.00000
374 -26.8284 2.00000
375 -26.8086 2.00000
376 -26.7700 2.00000
377 -26.7445 2.00000
378 -26.6562 2.00000
379 -26.6484 2.00000
380 -26.5677 2.00000
381 -26.5206 2.00000
382 -26.5053 2.00000
383 -26.4575 2.00000
384 -26.4261 2.00000
385 -26.3920 2.00000
386 -26.3676 2.00000
387 -26.3466 2.00000
388 -26.3072 2.00000
389 -26.2530 2.00000
390 -26.2009 2.00000
391 -26.1810 2.00000
392 -26.1536 2.00000
393 -26.1311 2.00000
394 -26.0894 2.00000
395 -26.0648 2.00000
396 -26.0633 2.00000
397 -26.0317 2.00000
398 -26.0250 2.00000
399 -26.0026 2.00000
400 -25.9586 2.00000
401 -25.9489 2.00000
402 -25.9251 2.00000
403 -25.9030 2.00000
404 -25.8833 2.00000
405 -25.8627 2.00000
406 -25.8440 2.00000
407 -25.7970 2.00000
408 -25.7646 2.00000
409 -25.7342 2.00000
410 -25.7259 2.00000
411 -25.7002 2.00000
412 -25.6866 2.00000
413 -25.6489 2.00000
414 -25.6185 2.00000
415 -25.5999 2.00000
416 -25.5722 2.00000
417 -25.5526 2.00000
418 -25.5229 2.00000
419 -25.4956 2.00000
420 -25.4774 2.00000
421 -25.4577 2.00000
422 -25.4361 2.00000
423 -25.4168 2.00000
424 -25.3624 2.00000
425 -25.3485 2.00000
426 -25.3166 2.00000
427 -25.2874 2.00000
428 -25.2545 2.00000
429 -25.2268 2.00000
430 -25.2117 2.00000
431 -25.1830 2.00000
432 -25.1731 2.00000
433 -25.1421 2.00000
434 -25.1247 2.00000
435 -25.1044 2.00000
436 -25.0942 2.00000
437 -25.0567 2.00000
438 -25.0272 2.00000
439 -25.0048 2.00000
440 -24.9850 2.00000
441 -24.9710 2.00000
442 -24.9486 2.00000
443 -24.9310 2.00000
444 -24.9148 2.00000
445 -24.8590 2.00000
446 -24.8503 2.00000
447 -24.8304 2.00000
448 -24.7817 2.00000
449 -24.7726 2.00000
450 -24.7470 2.00000
451 -24.7269 2.00000
452 -24.6665 2.00000
453 -24.6530 2.00000
454 -24.6288 2.00000
455 -24.6164 2.00000
456 -24.5694 2.00000
457 -24.5457 2.00000
458 -24.5064 2.00000
459 -24.4919 2.00000
460 -24.4488 2.00000
461 -24.4351 2.00000
462 -24.4121 2.00000
463 -24.3851 2.00000
464 -24.3541 2.00000
465 -24.3135 2.00000
466 -24.2927 2.00000
467 -24.2423 2.00000
468 -24.2106 2.00000
469 -24.1865 2.00000
470 -24.1502 2.00000
471 -24.1207 2.00000
472 -24.0571 2.00000
473 -23.9986 2.00000
474 -23.9860 2.00000
475 -23.8592 2.00000
476 -23.7463 2.00000
477 -23.6198 2.00000
478 -23.5834 2.00000
479 -23.4524 2.00000
480 -23.2214 2.00000
481 -23.1228 2.00000
482 -23.0103 2.00000
483 -22.9126 2.00000
484 -22.7966 2.00000
485 -22.7033 2.00000
486 -22.6052 2.00000
487 -22.4536 2.00000
488 -22.3143 2.00000
489 -22.2052 2.00000
490 -22.0748 2.00000
491 -21.8084 2.00000
492 -21.7000 2.00000
493 -21.6728 2.00000
494 -21.5467 2.00000
495 -21.4495 2.00000
496 -21.3138 2.00000
497 -21.0386 2.00000
498 -20.9735 2.00000
499 -20.7813 2.00000
500 -20.6542 2.00000
501 -20.4892 2.00000
502 -20.4545 2.00000
503 -20.1657 2.00000
504 -20.0024 2.00000
505 -19.8008 2.00000
506 -19.4263 2.00000
507 -19.2711 2.00000
508 -19.1617 2.00000
509 -18.9132 2.00000
510 -18.7033 2.00000
511 -18.5293 2.00000
512 -18.3163 2.00000
513 -17.8914 2.00000
514 -17.5007 2.00000
515 -17.4221 2.00000
516 -17.1197 2.00000
517 -16.7817 2.00000
518 -16.7181 2.00000
519 -16.4997 2.00000
520 -16.1760 2.00000
521 -15.9906 2.00000
522 -15.6564 2.00000
523 -15.4349 2.00000
524 -15.1903 2.00000
525 -14.9932 2.00000
526 -14.8848 2.00000
527 -14.5944 2.00000
528 -14.3935 2.00000
529 -13.9824 2.00000
530 -13.8175 2.00000
531 -13.5992 2.00000
532 -13.2855 2.00000
533 -12.7524 2.00000
534 -12.4757 2.00000
535 -12.2674 2.00000
536 -11.9877 2.00000
537 -11.7749 2.00000
538 -11.3755 2.00000
539 -11.1261 2.00000
540 -10.9714 2.00000
541 -10.5922 2.00000
542 -10.4473 2.00000
543 -10.2521 2.00000
544 -10.1249 2.00000
545 -9.9149 2.00000
546 -9.5801 2.00000
547 -9.3507 2.00000
548 -9.1392 2.00000
549 -8.9913 2.00000
550 -8.6828 2.00000
551 -8.4591 2.00000
552 -8.3194 2.00000
553 -8.2141 2.00000
554 -7.9628 2.00000
555 -7.7698 2.00000
556 -7.5065 2.00000
557 -7.2722 2.00000
558 -7.1183 2.00000
559 -7.0201 2.00000
560 -6.8851 2.00000
561 -6.6673 2.00000
562 -6.3493 2.00000
563 -6.0769 2.00000
564 -5.8884 2.00000
565 -5.7281 2.00000
566 -5.6766 2.00000
567 -5.5239 2.00000
568 -5.2635 2.00000
569 -5.0956 2.00000
570 -4.9402 2.00000
571 -4.8113 2.00000
572 -4.6234 2.00000
573 -4.5110 2.00000
574 -4.3716 2.00000
575 -4.2076 2.00000
576 -4.0058 2.00000
577 -3.9115 2.00000
578 -3.8496 2.00000
579 -3.6912 2.00000
580 -3.5382 2.00000
581 -3.4635 2.00000
582 -3.2680 2.00000
583 -3.1830 2.00000
584 -2.9822 2.00000
585 -2.8892 2.00000
586 -2.6780 2.00000
587 -2.6002 2.00000
588 -2.4304 2.00000
589 -2.3465 2.00000
590 -2.2309 2.00000
591 -2.0656 2.00000
592 -2.0117 2.00000
593 -1.8885 2.00000
594 -1.7934 2.00000
595 -1.7164 2.00000
596 -1.6156 2.00000
597 -1.5351 2.00000
598 -1.4382 2.00000
599 -1.3709 2.00000
600 -1.2705 2.00000
601 -1.1931 2.00000
602 -1.1257 2.00000
603 -0.9781 2.00000
604 -0.9046 2.00000
605 -0.8490 2.00000
606 -0.7921 2.00000
607 -0.7581 2.00000
608 -0.6873 2.00000
609 -0.6447 2.00000
610 -0.5494 2.00000
611 -0.4719 2.00000
612 -0.4267 2.00000
613 -0.3466 2.00000
614 -0.3092 2.00000
615 -0.2215 2.00000
616 -0.1247 2.00000
617 -0.0807 2.00000
618 -0.0554 2.00000
619 0.0145 2.00000
620 0.0465 2.00000
621 0.1241 2.00000
622 0.1706 2.00000
623 0.1819 2.00000
624 0.2622 2.00000
625 0.3785 2.00000
626 0.4283 2.00000
627 0.4494 2.00000
628 0.4923 2.00000
629 0.5500 2.00000
630 0.5701 2.00000
631 0.6173 2.00000
632 0.6595 2.00000
633 0.6972 2.00000
634 0.7204 2.00000
635 0.7417 2.00000
636 0.7696 2.00000
637 0.8223 2.00000
638 0.8696 2.00000
639 0.8908 2.00000
640 0.9153 2.00000
641 0.9518 2.00000
642 0.9710 2.00000
643 1.0028 2.00000
644 1.0302 2.00000
645 1.0443 2.00000
646 1.0855 2.00000
647 1.1040 2.00000
648 1.1380 2.00000
649 1.1462 2.00000
650 1.1727 2.00000
651 1.1953 2.00000
652 1.2226 2.00000
653 1.2382 2.00000
654 1.2702 2.00000
655 1.3146 2.00000
656 1.3384 2.00000
657 1.3545 2.00000
658 1.3709 2.00000
659 1.4087 2.00000
660 1.4314 2.00000
661 1.4667 2.00000
662 1.4783 2.00000
663 1.5058 2.00000
664 1.5255 2.00000
665 1.5554 2.00000
666 1.5693 2.00000
667 1.6011 2.00000
668 1.6206 2.00000
669 1.6644 2.00000
670 1.6974 2.00000
671 1.7146 2.00000
672 1.7581 2.00000
673 1.7812 2.00000
674 1.7946 2.00000
675 1.8129 2.00000
676 1.8434 2.00000
677 1.8833 2.00000
678 1.9088 2.00000
679 1.9427 2.00000
680 1.9630 2.00000
681 2.0055 2.00000
682 2.0243 2.00000
683 2.0665 2.00000
684 2.1155 2.00000
685 2.1668 2.00000
686 2.1990 2.00000
687 2.2280 2.00000
688 2.2604 2.00000
689 2.3168 2.00000
690 2.4062 2.00000
691 2.4379 2.00000
692 2.4711 2.00000
693 2.4894 2.00000
694 2.5552 2.00000
695 2.6012 2.00000
696 2.6735 2.00000
697 2.7110 2.00000
698 2.8163 2.00000
699 2.8518 2.00000
700 2.9012 2.00000
701 2.9418 2.00000
702 3.0862 2.00000
703 3.0937 2.00000
704 3.1512 2.00000
705 3.1975 2.00000
706 3.3070 2.00000
707 3.3563 2.00000
708 3.4267 2.00000
709 3.5193 2.00000
710 3.5614 2.00000
711 3.7173 2.00000
712 3.7963 2.00000
713 3.8971 2.00000
714 3.9308 2.00000
715 3.9640 2.00000
716 4.1064 2.00000
717 4.1838 2.00000
718 4.3810 2.00000
719 4.4374 2.00000
720 4.4794 2.00000
721 4.6162 2.00000
722 4.6951 2.00000
723 4.7689 2.00000
724 4.8635 2.00000
725 4.9723 2.00000
726 5.0853 2.00000
727 5.1394 2.00000
728 5.3348 2.00000
729 5.4017 2.00000
730 5.5439 2.00000
731 5.6396 2.00000
732 5.7533 2.00000
733 5.8724 2.00000
734 6.1263 2.00000
735 6.2417 2.00000
736 6.4091 2.00000
737 6.5489 2.00000
738 6.6015 2.00000
739 6.8256 2.00000
740 6.9405 2.00000
741 7.1272 2.00000
742 7.3315 2.00000
743 7.5078 2.00000
744 7.6347 2.00000
745 7.7573 2.00000
746 8.0812 2.00000
747 8.1921 2.00000
748 8.5110 2.00000
749 8.6261 2.00000
750 8.8537 2.00000
751 9.1006 2.00000
752 9.3393 2.00000
753 9.6964 2.00000
754 9.9327 2.00000
755 10.2061 2.00000
756 10.4054 2.00000
757 10.6162 2.00000
758 10.9293 2.00000
759 11.1428 2.00000
760 11.2712 2.00000
761 11.5041 2.00000
762 11.7684 2.00000
763 12.1695 2.00000
764 12.3678 2.00000
765 12.8962 2.00000
766 13.1249 2.00000
767 13.4111 2.00000
768 13.9493 2.00000
769 14.1404 2.00000
770 14.3331 2.00000
771 14.8011 2.00005
772 15.1936 2.07065
773 15.3405 1.76205
774 15.7917 -0.03402
775 16.2819 -0.00000
776 16.5725 -0.00000
777 16.8920 -0.00000
778 17.1421 -0.00000
779 17.5989 -0.00000
780 17.7465 -0.00000
781 18.3407 -0.00000
782 19.0076 -0.00000
783 19.5062 -0.00000
784 20.4473 -0.00000
785 21.2820 0.00000
786 21.5674 0.00000
787 22.1076 0.00000
788 22.9967 0.00000
789 23.1064 0.00000
790 24.3456 0.00000
791 24.7018 0.00000
792 25.3864 0.00000
793 26.1078 0.00000
794 26.9721 0.00000
795 28.8111 0.00000
796 29.5009 0.00000
797 29.7329 0.00000
798 30.6962 0.00000
799 31.2106 0.00000
800 32.7104 0.00000
801 33.4442 0.00000
802 33.8209 0.00000
803 34.6640 0.00000
804 35.7043 0.00000
805 36.6702 0.00000
806 37.0885 0.00000
807 38.0000 0.00000
808 39.2280 0.00000
809 40.0357 0.00000
810 40.4267 0.00000
811 41.5133 0.00000
812 43.0544 0.00000
813 44.8160 0.00000
814 46.5967 0.00000
815 47.3546 0.00000
816 47.9023 0.00000
817 48.0134 0.00000
818 50.4127 0.00000
819 50.8803 0.00000
820 51.8323 0.00000
821 53.9675 0.00000
822 54.3215 0.00000
823 56.0714 0.00000
824 57.3695 0.00000
825 59.9281 0.00000
826 61.6214 0.00000
827 63.5972 0.00000
828 64.2552 0.00000
829 65.6397 0.00000
830 66.9038 0.00000
831 69.1595 0.00000
832 70.7237 0.00000
833 73.5945 0.00000
834 74.2080 0.00000
835 75.1352 0.00000
836 78.1860 0.00000
837 80.6135 0.00000
838 82.4571 0.00000
839 84.6639 0.00000
840 86.6978 0.00000
841 91.2446 0.00000
842 93.2889 0.00000
843 95.3071 0.00000
844 96.6745 0.00000
845 100.7898 0.00000
846 101.8114 0.00000
847 103.5674 0.00000
848 107.1682 0.00000
849 110.8474 0.00000
850 112.4360 0.00000
851 116.3218 0.00000
852 122.8730 0.00000
853 124.7700 0.00000
854 127.0206 0.00000
855 128.1622 0.00000
856 131.7915 0.00000
857 134.3963 0.00000
858 138.3913 0.00000
859 142.1110 0.00000
860 149.9551 0.00000
861 152.8835 0.00000
862 157.8314 0.00000
863 164.5684 0.00000
864 167.9376 0.00000
865 175.7198 0.00000
866 178.4962 0.00000
867 184.1060 0.00000
868 194.0680 0.00000
869 204.7011 0.00000
870 211.4258 0.00000
871 222.9191 0.00000
872 224.5970 0.00000
873 241.5306 0.00000
874 245.0995 0.00000
875 252.0246 0.00000
876 261.4597 0.00000
877 270.2986 0.00000
878 277.7320 0.00000
879 305.1164 0.00000
880 320.1418 0.00000
881 343.0394 0.00000
882 348.5101 0.00000
883 398.6727 0.00000
884 416.6371 0.00000
885 452.8455 0.00000
886 471.8899 0.00000
887 490.1727 0.00000
888 510.2293 0.00000
889 549.8481 0.00000
890 583.1268 0.00000
891 633.4158 0.00000
892 638.8102 0.00000
893 673.4174 0.00000
894 718.3579 0.00000
895 767.2123 0.00000
896 788.3875 0.00000
897 921.0361 0.00000
898 967.1200 0.00000
899 992.3853 0.00000
900 1049.4272 0.00000
901 1119.6441 0.00000
902 1249.1924 0.00000
903 1420.3938 0.00000
904 1551.9257 0.00000
905 1998.4790 0.00000
906 2277.7838 0.00000
907 2538.9090 0.00000
908 3639.4103 0.00000
909 3907.2136 0.00000
910 5787.7031 0.00000
911 6659.4900 0.00000
912 9784.7173 0.00000
913 10992.2288 0.00000
914 11872.9510 0.00000
915 53916.9707 0.00000
916 ********** 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 ********** 2.00000
65 ********** 2.00000
66 ********** 2.00000
67 ********** 2.00000
68 ********** 2.00000
69 ********** 2.00000
70 ********** 2.00000
71 ********** 2.00000
72 ********** 2.00000
73 ********** 2.00000
74 ********** 2.00000
75 ********** 2.00000
76 ********** 2.00000
77 ********** 2.00000
78 ********** 2.00000
79 ********** 2.00000
80 ********** 2.00000
81 ********** 2.00000
82 ********** 2.00000
83 ********** 2.00000
84 ********** 2.00000
85 ********** 2.00000
86 ********** 2.00000
87 ********** 2.00000
88 ********** 2.00000
89 ********** 2.00000
90 ********** 2.00000
91 ********** 2.00000
92 ********** 2.00000
93 ********** 2.00000
94 ********** 2.00000
95 ********** 2.00000
96 ********** 2.00000
97 ********** 2.00000
98 ********** 2.00000
99 ********** 2.00000
100 ********** 2.00000
101 ********** 2.00000
102 ********** 2.00000
103 ********** 2.00000
104 ********** 2.00000
105 ********** 2.00000
106 ********** 2.00000
107 ********** 2.00000
108 ********** 2.00000
109 ********** 2.00000
110 ********** 2.00000
111 ********** 2.00000
112 ********** 2.00000
113 ********** 2.00000
114 ********** 2.00000
115 ********** 2.00000
116 ********** 2.00000
117 ********** 2.00000
118 ********** 2.00000
119 ********** 2.00000
120 ********** 2.00000
121 ********** 2.00000
122 ********** 2.00000
123 ********** 2.00000
124 ********** 2.00000
125 ********** 2.00000
126 ********** 2.00000
127 ********** 2.00000
128 ********** 2.00000
129 ********** 2.00000
130 ********** 2.00000
131 ********** 2.00000
132 ********** 2.00000
133 ********** 2.00000
134 ********** 2.00000
135 ********** 2.00000
136 ********** 2.00000
137 ********** 2.00000
138 ********** 2.00000
139 ********** 2.00000
140 ********** 2.00000
141 ********** 2.00000
142 ********** 2.00000
143 ********** 2.00000
144 ********** 2.00000
145 ********** 2.00000
146 ********** 2.00000
147 ********** 2.00000
148 ********** 2.00000
149 ********** 2.00000
150 ********** 2.00000
151 ********** 2.00000
152 ********** 2.00000
153 ********** 2.00000
154 ********** 2.00000
155 ********** 2.00000
156 ********** 2.00000
157 ********** 2.00000
158 ********** 2.00000
159 ********** 2.00000
160 ********** 2.00000
161 ********** 2.00000
162 ********** 2.00000
163 ********** 2.00000
164 ********** 2.00000
165 ********** 2.00000
166 ********** 2.00000
167 ********** 2.00000
168 ********** 2.00000
169 ********** 2.00000
170 ********** 2.00000
171 ********** 2.00000
172 ********** 2.00000
173 ********** 2.00000
174 ********** 2.00000
175 ********** 2.00000
176 ********** 2.00000
177 ********** 2.00000
178 ********** 2.00000
179 ********** 2.00000
180 ********** 2.00000
181 ********** 2.00000
182 ********** 2.00000
183 ********** 2.00000
184 ********** 2.00000
185 ********** 2.00000
186 ********** 2.00000
187 ********** 2.00000
188 ********** 2.00000
189 ********** 2.00000
190 ********** 2.00000
191 ********** 2.00000
192 ********** 2.00000
193 ********** 2.00000
194 ********** 2.00000
195 ********** 2.00000
196 ********** 2.00000
197 ********** 2.00000
198 ********** 2.00000
199 ********** 2.00000
200 ********** 2.00000
201 ********** 2.00000
202 ********** 2.00000
203 ********** 2.00000
204 ********** 2.00000
205 ********** 2.00000
206 ********** 2.00000
207 ********** 2.00000
208 ********** 2.00000
209 ********** 2.00000
210 ********** 2.00000
211 ********** 2.00000
212 ********** 2.00000
213 ********** 2.00000
214 ********** 2.00000
215 ********** 2.00000
216 ********** 2.00000
217 ********** 2.00000
218 ********** 2.00000
219 ********** 2.00000
220 ********** 2.00000
221 ********** 2.00000
222 ********** 2.00000
223 ********** 2.00000
224 ********** 2.00000
225 ********** 2.00000
226 ********** 2.00000
227 ********** 2.00000
228 ********** 2.00000
229 ********** 2.00000
230 ********** 2.00000
231 ********** 2.00000
232 ********** 2.00000
233 ********** 2.00000
234 ********** 2.00000
235 ********** 2.00000
236 ********** 2.00000
237 ********** 2.00000
238 ********** 2.00000
239 ********** 2.00000
240 ********** 2.00000
241 ********** 2.00000
242 ********** 2.00000
243 ********** 2.00000
244 ********** 2.00000
245 ********** 2.00000
246 ********** 2.00000
247 ********** 2.00000
248 ********** 2.00000
249 ********** 2.00000
250 ********** 2.00000
251 ********** 2.00000
252 ********** 2.00000
253 ********** 2.00000
254 -9649.7297 2.00000
255 -9467.8055 2.00000
256 -9448.5330 2.00000
257 -9020.0397 2.00000
258 -8938.4982 2.00000
259 -8811.5914 2.00000
260 -8681.8333 2.00000
261 -8565.2778 2.00000
262 -7421.5363 2.00000
263 -7194.3054 2.00000
264 -7026.7423 2.00000
265 -6922.6904 2.00000
266 -6688.9723 2.00000
267 -6538.2721 2.00000
268 -6366.8956 2.00000
269 -6055.7176 2.00000
270 -5923.2581 2.00000
271 -5837.0483 2.00000
272 -5208.7259 2.00000
273 -5152.6368 2.00000
274 -5003.8083 2.00000
275 -4847.3409 2.00000
276 -4480.1036 2.00000
277 -4222.0107 2.00000
278 -4125.7030 2.00000
279 -4048.9018 2.00000
280 -4001.0853 2.00000
281 -3858.1629 2.00000
282 -3826.0376 2.00000
283 -3758.7847 2.00000
284 -3603.2904 2.00000
285 -3515.6971 2.00000
286 -3447.3970 2.00000
287 -3393.8595 2.00000
288 -3341.2230 2.00000
289 -3280.8833 2.00000
290 -3085.9538 2.00000
291 -3070.9671 2.00000
292 -3005.1586 2.00000
293 -2925.4524 2.00000
294 -2869.9624 2.00000
295 -2785.0999 2.00000
296 -2708.2436 2.00000
297 -2542.3453 2.00000
298 -2518.3142 2.00000
299 -2405.8099 2.00000
300 -2368.1672 2.00000
301 -2297.8407 2.00000
302 -2258.1006 2.00000
303 -2212.1775 2.00000
304 -2172.9826 2.00000
305 -2147.9960 2.00000
306 -2073.8713 2.00000
307 -1999.3231 2.00000
308 -1984.5240 2.00000
309 -1920.5459 2.00000
310 -1803.8274 2.00000
311 -1674.7606 2.00000
312 -1606.5403 2.00000
313 -1567.5040 2.00000
314 -1533.7590 2.00000
315 -1465.2907 2.00000
316 -1439.8769 2.00000
317 -1376.6178 2.00000
318 -1347.3711 2.00000
319 -1340.2285 2.00000
320 -1312.7199 2.00000
321 -1207.9746 2.00000
322 -1159.5064 2.00000
323 -1112.8492 2.00000
324 -1097.6866 2.00000
325 -1084.2184 2.00000
326 -951.0788 2.00000
327 -916.3994 2.00000
328 -888.7199 2.00000
329 -842.4693 2.00000
330 -802.3625 2.00000
331 -759.3400 2.00000
332 -703.2414 2.00000
333 -682.8228 2.00000
334 -665.7946 2.00000
335 -646.9047 2.00000
336 -612.2453 2.00000
337 -602.1185 2.00000
338 -558.3629 2.00000
339 -529.9083 2.00000
340 -501.2064 2.00000
341 -499.6683 2.00000
342 -494.2176 2.00000
343 -449.7564 2.00000
344 -436.4863 2.00000
345 -424.7305 2.00000
346 -415.6756 2.00000
347 -398.7133 2.00000
348 -394.2134 2.00000
349 -390.4205 2.00000
350 -380.2920 2.00000
351 -359.4647 2.00000
352 -348.2515 2.00000
353 -325.1482 2.00000
354 -316.8659 2.00000
355 -310.0678 2.00000
356 -283.9666 2.00000
357 -274.7170 2.00000
358 -249.9355 2.00000
359 -242.2357 2.00000
360 -236.8074 2.00000
361 -217.8511 2.00000
362 -204.3785 2.00000
363 -193.4296 2.00000
364 -184.2849 2.00000
365 -178.9509 2.00000
366 -171.8899 2.00000
367 -170.6616 2.00000
368 -162.6119 2.00000
369 -154.6637 2.00000
370 -148.0149 2.00000
371 -146.1865 2.00000
372 -136.3652 2.00000
373 -135.0476 2.00000
374 -126.3991 2.00000
375 -120.8413 2.00000
376 -115.9325 2.00000
377 -113.6653 2.00000
378 -106.6727 2.00000
379 -102.5951 2.00000
380 -99.5816 2.00000
381 -99.1049 2.00000
382 -92.7758 2.00000
383 -89.0841 2.00000
384 -85.6452 2.00000
385 -80.9588 2.00000
386 -80.0685 2.00000
387 -78.5283 2.00000
388 -76.3533 2.00000
389 -74.9199 2.00000
390 -73.5873 2.00000
391 -69.6719 2.00000
392 -67.5369 2.00000
393 -63.0943 2.00000
394 -60.5291 2.00000
395 -59.9012 2.00000
396 -58.0451 2.00000
397 -55.8364 2.00000
398 -55.1308 2.00000
399 -52.4160 2.00000
400 -49.8947 2.00000
401 -49.4875 2.00000
402 -48.4474 2.00000
403 -44.0854 2.00000
404 -43.6758 2.00000
405 -43.1978 2.00000
406 -40.0566 2.00000
407 -39.2295 2.00000
408 -37.7391 2.00000
409 -36.9445 2.00000
410 -36.0264 2.00000
411 -35.0362 2.00000
412 -33.6468 2.00000
413 -32.4745 2.00000
414 -31.8858 2.00000
415 -30.8587 2.00000
416 -30.6376 2.00000
417 -28.8890 2.00000
418 -28.4990 2.00000
419 -27.1702 2.00000
420 -26.4533 2.00000
421 -26.0180 2.00000
422 -25.6405 2.00000
423 -25.1883 2.00000
424 -24.3477 2.00000
425 -23.0340 2.00000
426 -22.3446 2.00000
427 -20.9987 2.00000
428 -20.8049 2.00000
429 -20.0184 2.00000
430 -19.6089 2.00000
431 -18.9413 2.00000
432 -17.9668 2.00000
433 -17.6249 2.00000
434 -17.4541 2.00000
435 -17.0732 2.00000
436 -16.2387 2.00000
437 -16.0313 2.00000
438 -15.4772 2.00000
439 -14.6273 2.00000
440 -14.2735 2.00000
441 -13.8447 2.00000
442 -13.4123 2.00000
443 -13.0365 2.00000
444 -12.8604 2.00000
445 -12.5133 2.00000
446 -12.0082 2.00000
447 -11.4456 2.00000
448 -11.1790 2.00000
449 -10.8629 2.00000
450 -10.5702 2.00000
451 -10.5128 2.00000
452 -10.2436 2.00000
453 -10.1008 2.00000
454 -9.8041 2.00000
455 -9.6108 2.00000
456 -9.4495 2.00000
457 -9.2003 2.00000
458 -9.0347 2.00000
459 -8.8812 2.00000
460 -8.6723 2.00000
461 -8.4511 2.00000
462 -8.3021 2.00000
463 -8.1649 2.00000
464 -7.9702 2.00000
465 -7.8405 2.00000
466 -7.7215 2.00000
467 -7.5464 2.00000
468 -7.3388 2.00000
469 -7.2160 2.00000
470 -7.0342 2.00000
471 -6.7034 2.00000
472 -6.6415 2.00000
473 -6.4510 2.00000
474 -6.3698 2.00000
475 -6.3043 2.00000
476 -6.1170 2.00000
477 -5.9740 2.00000
478 -5.8813 2.00000
479 -5.7941 2.00000
480 -5.6244 2.00000
481 -5.4744 2.00000
482 -5.3815 2.00000
483 -5.3156 2.00000
484 -5.2151 2.00000
485 -5.1520 2.00000
486 -5.0526 2.00000
487 -4.9946 2.00000
488 -4.9350 2.00000
489 -4.8158 2.00000
490 -4.6731 2.00000
491 -4.5941 2.00000
492 -4.5024 2.00000
493 -4.4187 2.00000
494 -4.3646 2.00000
495 -4.2037 2.00000
496 -4.1876 2.00000
497 -4.1036 2.00000
498 -3.9948 2.00000
499 -3.9778 2.00000
500 -3.8925 2.00000
501 -3.8061 2.00000
502 -3.7181 2.00000
503 -3.6222 2.00000
504 -3.5680 2.00000
505 -3.5002 2.00000
506 -3.4024 2.00000
507 -3.2794 2.00000
508 -3.1690 2.00000
509 -3.1076 2.00000
510 -3.0054 2.00000
511 -2.9646 2.00000
512 -2.8701 2.00000
513 -2.8010 2.00000
514 -2.7574 2.00000
515 -2.7217 2.00000
516 -2.6486 2.00000
517 -2.5754 2.00000
518 -2.5244 2.00000
519 -2.4674 2.00000
520 -2.4186 2.00000
521 -2.3933 2.00000
522 -2.2581 2.00000
523 -2.2113 2.00000
524 -2.1548 2.00000
525 -2.0517 2.00000
526 -1.9996 2.00000
527 -1.9872 2.00000
528 -1.9233 2.00000
529 -1.8944 2.00000
530 -1.8438 2.00000
531 -1.7817 2.00000
532 -1.7303 2.00000
533 -1.6746 2.00000
534 -1.6001 2.00000
535 -1.5796 2.00000
536 -1.5424 2.00000
537 -1.5008 2.00000
538 -1.4089 2.00000
539 -1.3712 2.00000
540 -1.3258 2.00000
541 -1.2790 2.00000
542 -1.2486 2.00000
543 -1.2197 2.00000
544 -1.1574 2.00000
545 -1.1216 2.00000
546 -1.0623 2.00000
547 -1.0052 2.00000
548 -0.9829 2.00000
549 -0.9554 2.00000
550 -0.8950 2.00000
551 -0.8335 2.00000
552 -0.7849 2.00000
553 -0.7697 2.00000
554 -0.7088 2.00000
555 -0.6656 2.00000
556 -0.6372 2.00000
557 -0.6235 2.00000
558 -0.5967 2.00000
559 -0.5464 2.00000
560 -0.5229 2.00000
561 -0.4931 2.00000
562 -0.4613 2.00000
563 -0.4161 2.00000
564 -0.3581 2.00000
565 -0.3428 2.00000
566 -0.3030 2.00000
567 -0.2616 2.00000
568 -0.2322 2.00000
569 -0.1797 2.00000
570 -0.1527 2.00000
571 -0.1229 2.00000
572 -0.0610 2.00000
573 -0.0197 2.00000
574 0.0117 2.00000
575 0.0629 2.00000
576 0.0855 2.00000
577 0.1586 2.00000
578 0.1745 2.00000
579 0.2077 2.00000
580 0.2269 2.00000
581 0.2795 2.00000
582 0.3208 2.00000
583 0.3745 2.00000
584 0.4080 2.00000
585 0.4393 2.00000
586 0.4971 2.00000
587 0.5224 2.00000
588 0.5605 2.00000
589 0.5913 2.00000
590 0.6046 2.00000
591 0.6549 2.00000
592 0.6971 2.00000
593 0.7329 2.00000
594 0.7905 2.00000
595 0.8534 2.00000
596 0.8767 2.00000
597 0.9121 2.00000
598 0.9406 2.00000
599 0.9890 2.00000
600 1.0539 2.00000
601 1.0789 2.00000
602 1.1416 2.00000
603 1.2023 2.00000
604 1.2313 2.00000
605 1.3234 2.00000
606 1.3574 2.00000
607 1.4470 2.00000
608 1.5090 2.00000
609 1.5490 2.00000
610 1.6003 2.00000
611 1.6454 2.00000
612 1.6828 2.00000
613 1.7417 2.00000
614 1.8198 2.00000
615 1.9119 2.00000
616 1.9547 2.00000
617 2.0123 2.00000
618 2.0497 2.00000
619 2.0897 2.00000
620 2.1606 2.00000
621 2.1946 2.00000
622 2.3179 2.00000
623 2.3805 2.00000
624 2.4771 2.00000
625 2.5058 2.00000
626 2.6122 2.00000
627 2.6632 2.00000
628 2.6992 2.00000
629 2.8252 2.00000
630 2.9334 2.00000
631 2.9962 2.00000
632 3.0846 2.00000
633 3.1836 2.00000
634 3.2658 2.00000
635 3.3046 2.00000
636 3.4045 2.00000
637 3.4930 2.00000
638 3.5917 2.00000
639 3.7272 2.00000
640 3.7722 2.00000
641 3.8889 2.00000
642 4.0271 2.00000
643 4.1641 2.00000
644 4.2930 2.00000
645 4.3796 2.00000
646 4.6468 2.00000
647 4.7757 2.00000
648 4.9977 2.00000
649 5.1367 2.00000
650 5.3997 2.00000
651 5.4491 2.00000
652 5.5944 2.00000
653 5.7271 2.00000
654 5.9162 2.00000
655 6.0697 2.00000
656 6.1435 2.00000
657 6.4173 2.00000
658 6.6585 2.00000
659 6.6982 2.00000
660 6.9233 2.00000
661 7.1868 2.00000
662 7.3763 2.00000
663 7.5188 2.00000
664 7.6754 2.00000
665 8.0914 2.00000
666 8.3085 2.00000
667 8.4403 2.00000
668 8.7767 2.00000
669 9.2320 2.00000
670 9.3229 2.00000
671 9.6108 2.00000
672 9.7237 2.00000
673 9.9602 2.00000
674 10.3977 2.00000
675 10.4665 2.00000
676 11.0962 2.00000
677 11.5708 2.00000
678 12.0413 2.00000
679 12.3836 2.00000
680 13.2034 2.00000
681 13.5526 2.00000
682 13.8149 2.00000
683 14.1518 2.00000
684 14.3317 2.00000
685 15.0318 2.01294
686 15.7787 -0.03969
687 16.2415 -0.00000
688 16.7527 -0.00000
689 17.0967 -0.00000
690 17.7488 -0.00000
691 17.9199 -0.00000
692 18.4306 -0.00000
693 19.1264 -0.00000
694 20.6555 -0.00000
695 21.8859 0.00000
696 22.4676 0.00000
697 23.3104 0.00000
698 23.5420 0.00000
699 24.1378 0.00000
700 25.0498 0.00000
701 25.7320 0.00000
702 26.7938 0.00000
703 27.4469 0.00000
704 28.2522 0.00000
705 28.6333 0.00000
706 31.4216 0.00000
707 32.2627 0.00000
708 33.0689 0.00000
709 33.9350 0.00000
710 35.2521 0.00000
711 38.1314 0.00000
712 38.5269 0.00000
713 42.1436 0.00000
714 43.9025 0.00000
715 46.1620 0.00000
716 47.7128 0.00000
717 48.5862 0.00000
718 50.8040 0.00000
719 51.7233 0.00000
720 54.0896 0.00000
721 56.0168 0.00000
722 56.7967 0.00000
723 59.6067 0.00000
724 63.0621 0.00000
725 65.1402 0.00000
726 70.0171 0.00000
727 72.6063 0.00000
728 75.4792 0.00000
729 77.5386 0.00000
730 79.4857 0.00000
731 82.8264 0.00000
732 85.4005 0.00000
733 87.8838 0.00000
734 90.0430 0.00000
735 91.7136 0.00000
736 92.6903 0.00000
737 98.1431 0.00000
738 101.1822 0.00000
739 104.1513 0.00000
740 106.5172 0.00000
741 109.4664 0.00000
742 122.7315 0.00000
743 124.2106 0.00000
744 130.2297 0.00000
745 131.6414 0.00000
746 137.3691 0.00000
747 139.7833 0.00000
748 142.4475 0.00000
749 152.4720 0.00000
750 158.5509 0.00000
751 165.5263 0.00000
752 174.9157 0.00000
753 181.9643 0.00000
754 183.5115 0.00000
755 206.2226 0.00000
756 213.5047 0.00000
757 240.7496 0.00000
758 243.7604 0.00000
759 250.3143 0.00000
760 275.6375 0.00000
761 282.7292 0.00000
762 294.7839 0.00000
763 304.1167 0.00000
764 320.7462 0.00000
765 348.1015 0.00000
766 356.1469 0.00000
767 359.8748 0.00000
768 386.6349 0.00000
769 402.9611 0.00000
770 408.9385 0.00000
771 428.7308 0.00000
772 447.4272 0.00000
773 466.0004 0.00000
774 492.3761 0.00000
775 498.8849 0.00000
776 523.1118 0.00000
777 532.5507 0.00000
778 573.0193 0.00000
779 585.9238 0.00000
780 619.4708 0.00000
781 641.3002 0.00000
782 655.6854 0.00000
783 746.7412 0.00000
784 756.3878 0.00000
785 838.9580 0.00000
786 878.3275 0.00000
787 889.1941 0.00000
788 936.8512 0.00000
789 960.4638 0.00000
790 1024.3370 0.00000
791 1069.0474 0.00000
792 1197.4446 0.00000
793 1228.1566 0.00000
794 1303.0424 0.00000
795 1330.6606 0.00000
796 1373.6407 0.00000
797 1417.9512 0.00000
798 1492.7143 0.00000
799 1528.8859 0.00000
800 1568.8696 0.00000
801 1616.6970 0.00000
802 1644.8901 0.00000
803 1667.5805 0.00000
804 1751.7917 0.00000
805 1900.9533 0.00000
806 1964.4250 0.00000
807 1999.0421 0.00000
808 2053.9064 0.00000
809 2106.1271 0.00000
810 2221.8466 0.00000
811 2249.8975 0.00000
812 2363.8779 0.00000
813 2668.5074 0.00000
814 2835.5039 0.00000
815 2858.4607 0.00000
816 2973.2906 0.00000
817 3060.8247 0.00000
818 3086.8789 0.00000
819 3093.4361 0.00000
820 3380.0425 0.00000
821 3478.8835 0.00000
822 3764.6646 0.00000
823 4001.8068 0.00000
824 4141.1808 0.00000
825 4174.7331 0.00000
826 4260.7484 0.00000
827 4447.4882 0.00000
828 4566.2248 0.00000
829 4757.7725 0.00000
830 4818.3247 0.00000
831 4860.4204 0.00000
832 4968.9469 0.00000
833 5204.6529 0.00000
834 5602.6108 0.00000
835 5757.0367 0.00000
836 6292.1987 0.00000
837 6587.0378 0.00000
838 6774.0052 0.00000
839 6902.2188 0.00000
840 7038.3680 0.00000
841 8086.6106 0.00000
842 8407.5900 0.00000
843 8713.5953 0.00000
844 8866.9996 0.00000
845 9344.2386 0.00000
846 9521.8760 0.00000
847 9721.8115 0.00000
848 10899.2585 0.00000
849 11079.7971 0.00000
850 11294.5102 0.00000
851 12153.2253 0.00000
852 12259.1446 0.00000
853 13014.4415 0.00000
854 13805.7678 0.00000
855 14073.7572 0.00000
856 14718.3786 0.00000
857 15015.9344 0.00000
858 15294.6226 0.00000
859 16445.6217 0.00000
860 16907.7171 0.00000
861 17440.4691 0.00000
862 17678.7199 0.00000
863 18089.7112 0.00000
864 18491.3289 0.00000
865 21000.1151 0.00000
866 21398.7392 0.00000
867 21657.2687 0.00000
868 22740.7972 0.00000
869 23006.1700 0.00000
870 26175.0398 0.00000
871 26715.8725 0.00000
872 28054.9805 0.00000
873 29039.6377 0.00000
874 29918.8392 0.00000
875 30794.5838 0.00000
876 31311.9301 0.00000
877 32534.9544 0.00000
878 33919.9009 0.00000
879 35286.1829 0.00000
880 37064.9330 0.00000
881 37477.7124 0.00000
882 39423.4100 0.00000
883 39888.8806 0.00000
884 40021.2800 0.00000
885 40453.7637 0.00000
886 44684.6245 0.00000
887 49955.3602 0.00000
888 54083.7649 0.00000
889 57471.8266 0.00000
890 58581.7793 0.00000
891 63270.3096 0.00000
892 64501.0791 0.00000
893 65571.7342 0.00000
894 71435.4059 0.00000
895 76443.6432 0.00000
896 83442.2067 0.00000
897 89717.8104 0.00000
898 95135.6605 0.00000
899 ********** 0.00000
900 ********** 0.00000
901 ********** 0.00000
902 ********** 0.00000
903 ********** 0.00000
904 ********** 0.00000
905 ********** 0.00000
906 ********** 0.00000
907 ********** 0.00000
908 ********** 0.00000
909 ********** 0.00000
910 ********** 0.00000
911 ********** 0.00000
912 ********** 0.00000
913 ********** 0.00000
914 ********** 0.00000
915 ********** 0.00000
916 ********** 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 -5123.1841 2.00000
4 -4074.9603 2.00000
5 -3648.8581 2.00000
6 -3156.3997 2.00000
7 -2797.5842 2.00000
8 -2608.4319 2.00000
9 -2397.5849 2.00000
10 -2126.4779 2.00000
11 -2011.3220 2.00000
12 -1493.3731 2.00000
13 -1235.5362 2.00000
14 -1186.7760 2.00000
15 -840.7094 2.00000
16 -763.1883 2.00000
17 -703.1977 2.00000
18 -481.7584 2.00000
19 -460.2625 2.00000
20 -387.1925 2.00000
21 -371.2693 2.00000
22 -341.2475 2.00000
23 -296.8453 2.00000
24 -287.3185 2.00000
25 -269.2950 2.00000
26 -250.1158 2.00000
27 -236.4294 2.00000
28 -227.5448 2.00000
29 -215.4620 2.00000
30 -202.3707 2.00000
31 -193.8860 2.00000
32 -181.5578 2.00000
33 -165.5929 2.00000
34 -163.8423 2.00000
35 -157.2233 2.00000
36 -151.1498 2.00000
37 -144.8897 2.00000
38 -139.4510 2.00000
39 -135.2323 2.00000
40 -132.9585 2.00000
41 -127.1226 2.00000
42 -124.2419 2.00000
43 -117.8960 2.00000
44 -113.7786 2.00000
45 -111.9410 2.00000
46 -109.7386 2.00000
47 -108.2321 2.00000
48 -106.3542 2.00000
49 -101.4766 2.00000
50 -100.9691 2.00000
51 -97.8632 2.00000
52 -97.5532 2.00000
53 -96.4825 2.00000
54 -96.1948 2.00000
55 -94.1802 2.00000
56 -93.2090 2.00000
57 -92.8269 2.00000
58 -91.7226 2.00000
59 -90.2200 2.00000
60 -89.4591 2.00000
61 -87.0634 2.00000
62 -85.8281 2.00000
63 -84.5730 2.00000
64 -83.0728 2.00000
65 -82.7450 2.00000
66 -81.1790 2.00000
67 -80.7331 2.00000
68 -78.5024 2.00000
69 -77.4894 2.00000
70 -76.7490 2.00000
71 -75.4538 2.00000
72 -74.3602 2.00000
73 -72.8886 2.00000
74 -71.9909 2.00000
75 -70.1925 2.00000
76 -68.7063 2.00000
77 -67.0232 2.00000
78 -66.2930 2.00000
79 -65.8811 2.00000
80 -65.2115 2.00000
81 -64.9352 2.00000
82 -63.6713 2.00000
83 -62.9250 2.00000
84 -62.6168 2.00000
85 -61.1834 2.00000
86 -60.4608 2.00000
87 -60.0044 2.00000
88 -59.3150 2.00000
89 -58.2319 2.00000
90 -57.5269 2.00000
91 -57.4116 2.00000
92 -57.0911 2.00000
93 -56.8050 2.00000
94 -56.4837 2.00000
95 -56.1635 2.00000
96 -55.9923 2.00000
97 -55.7991 2.00000
98 -55.7723 2.00000
99 -55.6241 2.00000
100 -55.3416 2.00000
101 -55.2706 2.00000
102 -55.2297 2.00000
103 -55.1092 2.00000
104 -55.0846 2.00000
105 -54.9215 2.00000
106 -54.8371 2.00000
107 -54.7243 2.00000
108 -54.6720 2.00000
109 -54.6081 2.00000
110 -54.5790 2.00000
111 -54.4470 2.00000
112 -54.3783 2.00000
113 -54.2609 2.00000
114 -54.2159 2.00000
115 -54.0784 2.00000
116 -54.0089 2.00000
117 -53.9465 2.00000
118 -53.9107 2.00000
119 -53.8403 2.00000
120 -53.7588 2.00000
121 -53.6894 2.00000
122 -53.6450 2.00000
123 -53.6191 2.00000
124 -53.4857 2.00000
125 -53.4011 2.00000
126 -53.3295 2.00000
127 -53.3066 2.00000
128 -53.0819 2.00000
129 -53.0501 2.00000
130 -52.9047 2.00000
131 -52.8736 2.00000
132 -52.7074 2.00000
133 -52.4461 2.00000
134 -52.3460 2.00000
135 -52.2759 2.00000
136 -52.2192 2.00000
137 -52.1099 2.00000
138 -52.0085 2.00000
139 -51.9808 2.00000
140 -51.9138 2.00000
141 -51.8949 2.00000
142 -51.8493 2.00000
143 -51.7515 2.00000
144 -51.7230 2.00000
145 -51.6240 2.00000
146 -51.5642 2.00000
147 -51.5192 2.00000
148 -51.4607 2.00000
149 -51.3973 2.00000
150 -51.3227 2.00000
151 -51.3099 2.00000
152 -51.2603 2.00000
153 -51.1738 2.00000
154 -51.0169 2.00000
155 -50.9967 2.00000
156 -50.9530 2.00000
157 -50.9440 2.00000
158 -50.8989 2.00000
159 -50.8874 2.00000
160 -50.8519 2.00000
161 -50.8191 2.00000
162 -50.7817 2.00000
163 -50.7438 2.00000
164 -50.7100 2.00000
165 -50.6289 2.00000
166 -50.5855 2.00000
167 -50.5729 2.00000
168 -50.5173 2.00000
169 -50.4724 2.00000
170 -50.4255 2.00000
171 -50.3720 2.00000
172 -50.3335 2.00000
173 -50.2958 2.00000
174 -50.2669 2.00000
175 -50.2086 2.00000
176 -50.1509 2.00000
177 -50.0899 2.00000
178 -50.0179 2.00000
179 -50.0093 2.00000
180 -49.9429 2.00000
181 -49.7964 2.00000
182 -49.0559 2.00000
183 -48.4972 2.00000
184 -47.9550 2.00000
185 -47.5187 2.00000
186 -46.9099 2.00000
187 -46.4774 2.00000
188 -46.2830 2.00000
189 -45.7118 2.00000
190 -45.6666 2.00000
191 -45.2815 2.00000
192 -44.4570 2.00000
193 -44.2088 2.00000
194 -43.4201 2.00000
195 -43.1558 2.00000
196 -42.7080 2.00000
197 -42.2962 2.00000
198 -41.8594 2.00000
199 -41.6875 2.00000
200 -41.1509 2.00000
201 -40.7651 2.00000
202 -40.4786 2.00000
203 -40.2397 2.00000
204 -39.7860 2.00000
205 -39.4773 2.00000
206 -39.2943 2.00000
207 -38.6853 2.00000
208 -38.4374 2.00000
209 -37.9466 2.00000
210 -37.7991 2.00000
211 -37.1152 2.00000
212 -36.7441 2.00000
213 -36.4065 2.00000
214 -36.1180 2.00000
215 -36.0725 2.00000
216 -35.4843 2.00000
217 -35.0665 2.00000
218 -34.9918 2.00000
219 -34.6769 2.00000
220 -34.5301 2.00000
221 -34.1554 2.00000
222 -33.9615 2.00000
223 -33.7524 2.00000
224 -33.4950 2.00000
225 -33.3473 2.00000
226 -33.0952 2.00000
227 -32.8948 2.00000
228 -32.6802 2.00000
229 -32.4546 2.00000
230 -31.8476 2.00000
231 -31.6756 2.00000
232 -31.5430 2.00000
233 -31.2671 2.00000
234 -31.1991 2.00000
235 -31.1197 2.00000
236 -31.0343 2.00000
237 -30.8640 2.00000
238 -30.7741 2.00000
239 -30.6896 2.00000
240 -30.4912 2.00000
241 -30.3762 2.00000
242 -30.3357 2.00000
243 -30.2361 2.00000
244 -30.2165 2.00000
245 -30.1548 2.00000
246 -30.1075 2.00000
247 -30.0606 2.00000
248 -30.0085 2.00000
249 -29.9737 2.00000
250 -29.9218 2.00000
251 -29.8238 2.00000
252 -29.8001 2.00000
253 -29.7167 2.00000
254 -29.6185 2.00000
255 -29.5624 2.00000
256 -29.5115 2.00000
257 -29.4688 2.00000
258 -29.3998 2.00000
259 -29.2803 2.00000
260 -29.2244 2.00000
261 -29.2021 2.00000
262 -29.1545 2.00000
263 -29.1083 2.00000
264 -29.0646 2.00000
265 -29.0229 2.00000
266 -29.0069 2.00000
267 -28.9847 2.00000
268 -28.9279 2.00000
269 -28.9031 2.00000
270 -28.8896 2.00000
271 -28.8705 2.00000
272 -28.8510 2.00000
273 -28.8154 2.00000
274 -28.7899 2.00000
275 -28.7631 2.00000
276 -28.7449 2.00000
277 -28.7202 2.00000
278 -28.7062 2.00000
279 -28.6743 2.00000
280 -28.6359 2.00000
281 -28.6144 2.00000
282 -28.6017 2.00000
283 -28.5737 2.00000
284 -28.5408 2.00000
285 -28.5261 2.00000
286 -28.5037 2.00000
287 -28.4646 2.00000
288 -28.4449 2.00000
289 -28.4367 2.00000
290 -28.3778 2.00000
291 -28.3651 2.00000
292 -28.3201 2.00000
293 -28.3056 2.00000
294 -28.2841 2.00000
295 -28.2350 2.00000
296 -28.2172 2.00000
297 -28.1789 2.00000
298 -28.1523 2.00000
299 -28.1374 2.00000
300 -28.1182 2.00000
301 -28.0945 2.00000
302 -28.0726 2.00000
303 -28.0610 2.00000
304 -28.0375 2.00000
305 -28.0282 2.00000
306 -28.0175 2.00000
307 -27.9807 2.00000
308 -27.9546 2.00000
309 -27.9454 2.00000
310 -27.9331 2.00000
311 -27.9148 2.00000
312 -27.8921 2.00000
313 -27.8724 2.00000
314 -27.8416 2.00000
315 -27.8175 2.00000
316 -27.7978 2.00000
317 -27.7709 2.00000
318 -27.7446 2.00000
319 -27.7208 2.00000
320 -27.6949 2.00000
321 -27.6754 2.00000
322 -27.6553 2.00000
323 -27.6304 2.00000
324 -27.6132 2.00000
325 -27.6027 2.00000
326 -27.5907 2.00000
327 -27.5657 2.00000
328 -27.5555 2.00000
329 -27.5383 2.00000
330 -27.5148 2.00000
331 -27.5052 2.00000
332 -27.4964 2.00000
333 -27.4744 2.00000
334 -27.4638 2.00000
335 -27.4330 2.00000
336 -27.4033 2.00000
337 -27.3675 2.00000
338 -27.3220 2.00000
339 -27.3109 2.00000
340 -27.3006 2.00000
341 -27.2412 2.00000
342 -27.2204 2.00000
343 -27.1958 2.00000
344 -27.1684 2.00000
345 -27.1280 2.00000
346 -27.1218 2.00000
347 -27.0988 2.00000
348 -27.0755 2.00000
349 -27.0455 2.00000
350 -27.0322 2.00000
351 -27.0161 2.00000
352 -26.9982 2.00000
353 -26.9721 2.00000
354 -26.9403 2.00000
355 -26.9222 2.00000
356 -26.8901 2.00000
357 -26.8307 2.00000
358 -26.8053 2.00000
359 -26.7608 2.00000
360 -26.6930 2.00000
361 -26.6419 2.00000
362 -26.6131 2.00000
363 -26.5632 2.00000
364 -26.5434 2.00000
365 -26.4818 2.00000
366 -26.4721 2.00000
367 -26.4128 2.00000
368 -26.3646 2.00000
369 -26.3467 2.00000
370 -26.3367 2.00000
371 -26.3102 2.00000
372 -26.2815 2.00000
373 -26.2711 2.00000
374 -26.2634 2.00000
375 -26.1973 2.00000
376 -26.1666 2.00000
377 -26.1583 2.00000
378 -26.0846 2.00000
379 -26.0652 2.00000
380 -26.0420 2.00000
381 -26.0223 2.00000
382 -26.0177 2.00000
383 -25.9866 2.00000
384 -25.9547 2.00000
385 -25.9318 2.00000
386 -25.9036 2.00000
387 -25.8898 2.00000
388 -25.8649 2.00000
389 -25.8414 2.00000
390 -25.8197 2.00000
391 -25.7929 2.00000
392 -25.7783 2.00000
393 -25.7473 2.00000
394 -25.7192 2.00000
395 -25.6952 2.00000
396 -25.6721 2.00000
397 -25.6601 2.00000
398 -25.6259 2.00000
399 -25.6184 2.00000
400 -25.5806 2.00000
401 -25.5644 2.00000
402 -25.5398 2.00000
403 -25.5223 2.00000
404 -25.5008 2.00000
405 -25.4595 2.00000
406 -25.4472 2.00000
407 -25.4220 2.00000
408 -25.4054 2.00000
409 -25.3791 2.00000
410 -25.3669 2.00000
411 -25.3371 2.00000
412 -25.3000 2.00000
413 -25.2676 2.00000
414 -25.2558 2.00000
415 -25.2355 2.00000
416 -25.2252 2.00000
417 -25.2127 2.00000
418 -25.1828 2.00000
419 -25.1701 2.00000
420 -25.1625 2.00000
421 -25.1425 2.00000
422 -25.1252 2.00000
423 -25.0965 2.00000
424 -25.0802 2.00000
425 -25.0648 2.00000
426 -25.0432 2.00000
427 -25.0266 2.00000
428 -25.0183 2.00000
429 -25.0050 2.00000
430 -24.9907 2.00000
431 -24.9550 2.00000
432 -24.9215 2.00000
433 -24.8916 2.00000
434 -24.8873 2.00000
435 -24.8385 2.00000
436 -24.8170 2.00000
437 -24.7987 2.00000
438 -24.7643 2.00000
439 -24.7477 2.00000
440 -24.7304 2.00000
441 -24.7248 2.00000
442 -24.6992 2.00000
443 -24.6682 2.00000
444 -24.6573 2.00000
445 -24.6273 2.00000
446 -24.6017 2.00000
447 -24.5861 2.00000
448 -24.5712 2.00000
449 -24.5413 2.00000
450 -24.5282 2.00000
451 -24.5099 2.00000
452 -24.4856 2.00000
453 -24.4678 2.00000
454 -24.4521 2.00000
455 -24.4235 2.00000
456 -24.4071 2.00000
457 -24.3803 2.00000
458 -24.3451 2.00000
459 -24.3292 2.00000
460 -24.2930 2.00000
461 -24.2912 2.00000
462 -24.2579 2.00000
463 -24.2294 2.00000
464 -24.2157 2.00000
465 -24.1972 2.00000
466 -24.1877 2.00000
467 -24.1604 2.00000
468 -24.1473 2.00000
469 -24.1241 2.00000
470 -24.0879 2.00000
471 -24.0756 2.00000
472 -24.0008 2.00000
473 -23.9395 2.00000
474 -23.8636 2.00000
475 -23.8047 2.00000
476 -23.6400 2.00000
477 -23.4838 2.00000
478 -23.2583 2.00000
479 -23.1645 2.00000
480 -23.1256 2.00000
481 -22.9110 2.00000
482 -22.6362 2.00000
483 -22.4373 2.00000
484 -22.1496 2.00000
485 -22.0026 2.00000
486 -21.5530 2.00000
487 -21.4941 2.00000
488 -21.2849 2.00000
489 -21.0950 2.00000
490 -20.9860 2.00000
491 -20.7749 2.00000
492 -20.6063 2.00000
493 -20.3036 2.00000
494 -20.1567 2.00000
495 -20.0335 2.00000
496 -19.7619 2.00000
497 -19.3621 2.00000
498 -19.1821 2.00000
499 -18.8308 2.00000
500 -18.4832 2.00000
501 -18.3849 2.00000
502 -18.1490 2.00000
503 -17.9607 2.00000
504 -17.4895 2.00000
505 -17.2070 2.00000
506 -16.9305 2.00000
507 -16.7032 2.00000
508 -16.6151 2.00000
509 -16.4141 2.00000
510 -16.1595 2.00000
511 -15.8359 2.00000
512 -15.5301 2.00000
513 -15.3376 2.00000
514 -15.2884 2.00000
515 -14.9983 2.00000
516 -14.8362 2.00000
517 -14.5529 2.00000
518 -14.4254 2.00000
519 -14.0058 2.00000
520 -13.9548 2.00000
521 -13.3420 2.00000
522 -13.0440 2.00000
523 -12.6918 2.00000
524 -12.5781 2.00000
525 -12.5063 2.00000
526 -12.0060 2.00000
527 -11.7193 2.00000
528 -11.5032 2.00000
529 -11.3309 2.00000
530 -11.0019 2.00000
531 -10.8240 2.00000
532 -10.6566 2.00000
533 -10.3152 2.00000
534 -10.0170 2.00000
535 -9.8899 2.00000
536 -9.4928 2.00000
537 -9.2253 2.00000
538 -9.1843 2.00000
539 -8.8921 2.00000
540 -8.6401 2.00000
541 -8.4732 2.00000
542 -8.3852 2.00000
543 -8.2450 2.00000
544 -8.0396 2.00000
545 -7.9090 2.00000
546 -7.4656 2.00000
547 -7.2429 2.00000
548 -7.1542 2.00000
549 -6.9949 2.00000
550 -6.5907 2.00000
551 -6.4973 2.00000
552 -6.3947 2.00000
553 -6.2493 2.00000
554 -6.1847 2.00000
555 -6.0270 2.00000
556 -5.8075 2.00000
557 -5.5334 2.00000
558 -5.2710 2.00000
559 -4.9820 2.00000
560 -4.8624 2.00000
561 -4.5826 2.00000
562 -4.2997 2.00000
563 -4.2033 2.00000
564 -4.0894 2.00000
565 -3.9493 2.00000
566 -3.8959 2.00000
567 -3.6861 2.00000
568 -3.6307 2.00000
569 -3.3389 2.00000
570 -3.2098 2.00000
571 -3.1349 2.00000
572 -3.0417 2.00000
573 -2.6873 2.00000
574 -2.5918 2.00000
575 -2.4460 2.00000
576 -2.3411 2.00000
577 -2.2209 2.00000
578 -2.1391 2.00000
579 -2.0279 2.00000
580 -1.9059 2.00000
581 -1.8442 2.00000
582 -1.6796 2.00000
583 -1.6108 2.00000
584 -1.5024 2.00000
585 -1.4027 2.00000
586 -1.2093 2.00000
587 -1.1770 2.00000
588 -1.0007 2.00000
589 -0.9329 2.00000
590 -0.8275 2.00000
591 -0.7722 2.00000
592 -0.6633 2.00000
593 -0.6056 2.00000
594 -0.5187 2.00000
595 -0.4280 2.00000
596 -0.3788 2.00000
597 -0.2976 2.00000
598 -0.2614 2.00000
599 -0.1726 2.00000
600 -0.1297 2.00000
601 -0.0422 2.00000
602 0.0253 2.00000
603 0.0977 2.00000
604 0.1964 2.00000
605 0.2470 2.00000
606 0.2872 2.00000
607 0.3927 2.00000
608 0.4175 2.00000
609 0.5308 2.00000
610 0.5694 2.00000
611 0.6243 2.00000
612 0.6781 2.00000
613 0.7173 2.00000
614 0.7923 2.00000
615 0.8344 2.00000
616 0.8792 2.00000
617 0.8955 2.00000
618 0.9741 2.00000
619 0.9836 2.00000
620 1.0693 2.00000
621 1.0843 2.00000
622 1.1119 2.00000
623 1.1527 2.00000
624 1.1917 2.00000
625 1.2564 2.00000
626 1.2972 2.00000
627 1.3439 2.00000
628 1.4047 2.00000
629 1.4582 2.00000
630 1.4839 2.00000
631 1.4954 2.00000
632 1.5486 2.00000
633 1.6030 2.00000
634 1.6597 2.00000
635 1.7116 2.00000
636 1.7238 2.00000
637 1.7645 2.00000
638 1.7873 2.00000
639 1.8296 2.00000
640 1.8359 2.00000
641 1.9029 2.00000
642 1.9149 2.00000
643 1.9603 2.00000
644 2.0195 2.00000
645 2.0396 2.00000
646 2.0573 2.00000
647 2.0868 2.00000
648 2.1062 2.00000
649 2.1337 2.00000
650 2.1729 2.00000
651 2.2091 2.00000
652 2.2332 2.00000
653 2.2845 2.00000
654 2.3113 2.00000
655 2.3375 2.00000
656 2.3869 2.00000
657 2.4147 2.00000
658 2.4293 2.00000
659 2.4812 2.00000
660 2.5022 2.00000
661 2.5296 2.00000
662 2.5614 2.00000
663 2.6016 2.00000
664 2.6212 2.00000
665 2.6566 2.00000
666 2.6905 2.00000
667 2.7201 2.00000
668 2.7660 2.00000
669 2.7821 2.00000
670 2.8262 2.00000
671 2.8533 2.00000
672 2.8849 2.00000
673 2.9030 2.00000
674 2.9390 2.00000
675 2.9551 2.00000
676 3.0328 2.00000
677 3.0593 2.00000
678 3.0978 2.00000
679 3.1383 2.00000
680 3.1699 2.00000
681 3.1969 2.00000
682 3.2349 2.00000
683 3.2948 2.00000
684 3.3155 2.00000
685 3.3527 2.00000
686 3.4015 2.00000
687 3.4354 2.00000
688 3.4581 2.00000
689 3.4936 2.00000
690 3.5387 2.00000
691 3.5960 2.00000
692 3.6275 2.00000
693 3.6466 2.00000
694 3.7016 2.00000
695 3.7422 2.00000
696 3.8213 2.00000
697 3.8481 2.00000
698 3.8944 2.00000
699 3.9148 2.00000
700 4.0337 2.00000
701 4.0729 2.00000
702 4.1457 2.00000
703 4.1764 2.00000
704 4.2309 2.00000
705 4.2947 2.00000
706 4.3688 2.00000
707 4.4286 2.00000
708 4.5026 2.00000
709 4.5714 2.00000
710 4.6140 2.00000
711 4.6641 2.00000
712 4.7229 2.00000
713 4.7994 2.00000
714 4.8686 2.00000
715 4.9622 2.00000
716 5.0476 2.00000
717 5.1216 2.00000
718 5.1482 2.00000
719 5.2910 2.00000
720 5.3254 2.00000
721 5.4913 2.00000
722 5.5542 2.00000
723 5.5701 2.00000
724 5.7198 2.00000
725 5.7590 2.00000
726 5.8910 2.00000
727 5.9819 2.00000
728 6.0903 2.00000
729 6.1200 2.00000
730 6.3076 2.00000
731 6.3761 2.00000
732 6.4746 2.00000
733 6.5863 2.00000
734 6.8101 2.00000
735 6.9223 2.00000
736 7.0458 2.00000
737 7.1542 2.00000
738 7.3041 2.00000
739 7.3923 2.00000
740 7.5363 2.00000
741 7.7341 2.00000
742 7.8100 2.00000
743 7.8536 2.00000
744 8.0745 2.00000
745 8.1902 2.00000
746 8.2633 2.00000
747 8.4770 2.00000
748 8.6335 2.00000
749 8.8639 2.00000
750 9.2019 2.00000
751 9.3485 2.00000
752 9.5112 2.00000
753 9.6281 2.00000
754 9.7967 2.00000
755 10.0240 2.00000
756 10.2049 2.00000
757 10.4633 2.00000
758 10.5376 2.00000
759 10.7688 2.00000
760 10.9043 2.00000
761 11.1352 2.00000
762 11.4235 2.00000
763 11.4991 2.00000
764 11.6674 2.00000
765 11.8887 2.00000
766 12.0510 2.00000
767 12.4261 2.00000
768 12.5552 2.00000
769 13.0197 2.00000
770 13.2371 2.00000
771 13.4521 2.00000
772 13.6340 2.00000
773 13.9627 2.00000
774 14.2005 2.00000
775 14.4437 2.00000
776 14.7229 2.00000
777 14.7442 2.00001
778 14.9728 2.00426
779 15.1964 2.07084
780 15.5517 0.22173
781 15.7100 -0.06810
782 16.0125 -0.00044
783 16.1308 -0.00001
784 16.4892 -0.00000
785 16.7654 -0.00000
786 16.9603 -0.00000
787 17.1682 -0.00000
788 17.2776 -0.00000
789 17.6551 -0.00000
790 18.2720 -0.00000
791 18.4095 -0.00000
792 18.6871 -0.00000
793 18.9877 -0.00000
794 19.2751 -0.00000
795 19.6028 -0.00000
796 20.0010 -0.00000
797 20.2819 -0.00000
798 20.8024 0.00000
799 21.3518 0.00000
800 21.6062 0.00000
801 22.0309 0.00000
802 22.2449 0.00000
803 22.4455 0.00000
804 22.9377 0.00000
805 23.1312 0.00000
806 23.2635 0.00000
807 23.9241 0.00000
808 24.4860 0.00000
809 24.8410 0.00000
810 25.5623 0.00000
811 25.9177 0.00000
812 26.9138 0.00000
813 27.3389 0.00000
814 28.0892 0.00000
815 28.7160 0.00000
816 29.1892 0.00000
817 30.1493 0.00000
818 30.8717 0.00000
819 31.5909 0.00000
820 32.1757 0.00000
821 32.8012 0.00000
822 33.3319 0.00000
823 34.3730 0.00000
824 34.9353 0.00000
825 35.4976 0.00000
826 35.8717 0.00000
827 36.9726 0.00000
828 37.8459 0.00000
829 38.2944 0.00000
830 39.4434 0.00000
831 39.6541 0.00000
832 40.7584 0.00000
833 41.9410 0.00000
834 42.8774 0.00000
835 43.2419 0.00000
836 45.1741 0.00000
837 45.6913 0.00000
838 46.7658 0.00000
839 48.0772 0.00000
840 48.3384 0.00000
841 50.0265 0.00000
842 51.5161 0.00000
843 52.8371 0.00000
844 53.8704 0.00000
845 55.3981 0.00000
846 56.6360 0.00000
847 58.4006 0.00000
848 60.0855 0.00000
849 60.8017 0.00000
850 63.2367 0.00000
851 65.0499 0.00000
852 67.4589 0.00000
853 69.8228 0.00000
854 71.8459 0.00000
855 73.5565 0.00000
856 74.4381 0.00000
857 76.2201 0.00000
858 77.9366 0.00000
859 80.6667 0.00000
860 82.8222 0.00000
861 83.6787 0.00000
862 87.6295 0.00000
863 89.0318 0.00000
864 91.6560 0.00000
865 94.4156 0.00000
866 96.2108 0.00000
867 98.9396 0.00000
868 100.6661 0.00000
869 103.0510 0.00000
870 106.6199 0.00000
871 111.9672 0.00000
872 114.1040 0.00000
873 116.3132 0.00000
874 122.3312 0.00000
875 125.4646 0.00000
876 128.6366 0.00000
877 135.9245 0.00000
878 141.6488 0.00000
879 145.0579 0.00000
880 153.2365 0.00000
881 159.3058 0.00000
882 170.6551 0.00000
883 178.0311 0.00000
884 188.8584 0.00000
885 195.3942 0.00000
886 204.6131 0.00000
887 207.3810 0.00000
888 226.6356 0.00000
889 234.4865 0.00000
890 242.9446 0.00000
891 250.3418 0.00000
892 263.4691 0.00000
893 274.9176 0.00000
894 289.4980 0.00000
895 311.1844 0.00000
896 367.8394 0.00000
897 385.6361 0.00000
898 434.0519 0.00000
899 448.7528 0.00000
900 462.2725 0.00000
901 534.9519 0.00000
902 591.1937 0.00000
903 612.9676 0.00000
904 652.5581 0.00000
905 807.5355 0.00000
906 854.1377 0.00000
907 921.8872 0.00000
908 1122.6431 0.00000
909 1230.7198 0.00000
910 1347.8896 0.00000
911 1905.5148 0.00000
912 2232.4298 0.00000
913 2612.2805 0.00000
914 2820.3612 0.00000
915 3580.4639 0.00000
916 7167.0389 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 ********** 2.00000
25 ********** 2.00000
26 ********** 2.00000
27 ********** 2.00000
28 ********** 2.00000
29 ********** 2.00000
30 ********** 2.00000
31 ********** 2.00000
32 ********** 2.00000
33 ********** 2.00000
34 ********** 2.00000
35 ********** 2.00000
36 ********** 2.00000
37 ********** 2.00000
38 ********** 2.00000
39 ********** 2.00000
40 ********** 2.00000
41 ********** 2.00000
42 ********** 2.00000
43 ********** 2.00000
44 ********** 2.00000
45 ********** 2.00000
46 ********** 2.00000
47 ********** 2.00000
48 ********** 2.00000
49 ********** 2.00000
50 ********** 2.00000
51 ********** 2.00000
52 ********** 2.00000
53 ********** 2.00000
54 ********** 2.00000
55 ********** 2.00000
56 ********** 2.00000
57 ********** 2.00000
58 ********** 2.00000
59 ********** 2.00000
60 ********** 2.00000
61 ********** 2.00000
62 ********** 2.00000
63 ********** 2.00000
64 -8932.2231 2.00000
65 -8281.9707 2.00000
66 -7638.6369 2.00000
67 -7560.7997 2.00000
68 -5980.4517 2.00000
69 -5908.8838 2.00000
70 -4952.1978 2.00000
71 -4411.2496 2.00000
72 -4358.4529 2.00000
73 -3775.8447 2.00000
74 -3578.8464 2.00000
75 -3426.9965 2.00000
76 -2504.8105 2.00000
77 -2310.1605 2.00000
78 -2001.1915 2.00000
79 -1934.0689 2.00000
80 -1743.9017 2.00000
81 -1576.3509 2.00000
82 -1419.2138 2.00000
83 -1355.4946 2.00000
84 -1306.9034 2.00000
85 -1217.7941 2.00000
86 -1151.2215 2.00000
87 -954.1984 2.00000
88 -947.5605 2.00000
89 -874.6651 2.00000
90 -726.4715 2.00000
91 -715.6740 2.00000
92 -664.4504 2.00000
93 -659.7790 2.00000
94 -475.9343 2.00000
95 -472.9503 2.00000
96 -450.5986 2.00000
97 -418.5326 2.00000
98 -374.6388 2.00000
99 -314.3991 2.00000
100 -281.3764 2.00000
101 -269.6997 2.00000
102 -252.9952 2.00000
103 -228.7794 2.00000
104 -212.3642 2.00000
105 -183.9357 2.00000
106 -181.9363 2.00000
107 -173.0055 2.00000
108 -152.4174 2.00000
109 -134.5229 2.00000
110 -129.7685 2.00000
111 -112.7931 2.00000
112 -106.1217 2.00000
113 -98.8963 2.00000
114 -73.5247 2.00000
115 -72.1709 2.00000
116 -63.7259 2.00000
117 -61.4219 2.00000
118 -53.7883 2.00000
119 -49.0144 2.00000
120 -41.9670 2.00000
121 -40.0716 2.00000
122 -28.8976 2.00000
123 -25.3629 2.00000
124 -22.2308 2.00000
125 -20.0669 2.00000
126 -19.6406 2.00000
127 -18.3974 2.00000
128 -15.2167 2.00000
129 -14.8497 2.00000
130 -14.7362 2.00000
131 -14.3369 2.00000
132 -11.7176 2.00000
133 -11.4124 2.00000
134 -11.2427 2.00000
135 -10.8580 2.00000
136 -10.2205 2.00000
137 -10.1414 2.00000
138 -9.6414 2.00000
139 -8.9335 2.00000
140 -8.3107 2.00000
141 -7.7244 2.00000
142 -7.5326 2.00000
143 -7.0763 2.00000
144 -6.4880 2.00000
145 -6.2614 2.00000
146 -6.1954 2.00000
147 -6.0454 2.00000
148 -5.8315 2.00000
149 -5.6339 2.00000
150 -5.5408 2.00000
151 -5.3469 2.00000
152 -4.8711 2.00000
153 -4.7719 2.00000
154 -4.5878 2.00000
155 -4.2250 2.00000
156 -3.9979 2.00000
157 -3.9148 2.00000
158 -3.7786 2.00000
159 -3.6221 2.00000
160 -3.4862 2.00000
161 -3.1689 2.00000
162 -3.1319 2.00000
163 -3.1049 2.00000
164 -3.0365 2.00000
165 -2.9857 2.00000
166 -2.8860 2.00000
167 -2.7295 2.00000
168 -2.6255 2.00000
169 -2.5645 2.00000
170 -2.5121 2.00000
171 -2.4483 2.00000
172 -2.4292 2.00000
173 -2.3617 2.00000
174 -2.1223 2.00000
175 -2.0191 2.00000
176 -1.9309 2.00000
177 -1.8671 2.00000
178 -1.7330 2.00000
179 -1.7024 2.00000
180 -1.6200 2.00000
181 -1.5884 2.00000
182 -1.5484 2.00000
183 -1.5239 2.00000
184 -1.4928 2.00000
185 -1.4697 2.00000
186 -1.4289 2.00000
187 -1.3956 2.00000
188 -1.3758 2.00000
189 -1.3433 2.00000
190 -1.3113 2.00000
191 -1.2368 2.00000
192 -1.1945 2.00000
193 -1.1633 2.00000
194 -1.1405 2.00000
195 -1.1231 2.00000
196 -1.1099 2.00000
197 -1.0784 2.00000
198 -1.0554 2.00000
199 -1.0337 2.00000
200 -1.0224 2.00000
201 -1.0037 2.00000
202 -0.9778 2.00000
203 -0.9565 2.00000
204 -0.9329 2.00000
205 -0.9144 2.00000
206 -0.8892 2.00000
207 -0.8713 2.00000
208 -0.8304 2.00000
209 -0.8018 2.00000
210 -0.7908 2.00000
211 -0.7682 2.00000
212 -0.7618 2.00000
213 -0.7368 2.00000
214 -0.7111 2.00000
215 -0.6834 2.00000
216 -0.6786 2.00000
217 -0.6539 2.00000
218 -0.6476 2.00000
219 -0.6254 2.00000
220 -0.6193 2.00000
221 -0.6005 2.00000
222 -0.5935 2.00000
223 -0.5725 2.00000
224 -0.5625 2.00000
225 -0.5555 2.00000
226 -0.5384 2.00000
227 -0.5324 2.00000
228 -0.5241 2.00000
229 -0.5165 2.00000
230 -0.5102 2.00000
231 -0.5026 2.00000
232 -0.4928 2.00000
233 -0.4760 2.00000
234 -0.4732 2.00000
235 -0.4661 2.00000
236 -0.4571 2.00000
237 -0.4451 2.00000
238 -0.4404 2.00000
239 -0.4320 2.00000
240 -0.4274 2.00000
241 -0.4154 2.00000
242 -0.4119 2.00000
243 -0.4031 2.00000
244 -0.4021 2.00000
245 -0.3874 2.00000
246 -0.3838 2.00000
247 -0.3763 2.00000
248 -0.3725 2.00000
249 -0.3644 2.00000
250 -0.3597 2.00000
251 -0.3543 2.00000
252 -0.3512 2.00000
253 -0.3467 2.00000
254 -0.3425 2.00000
255 -0.3343 2.00000
256 -0.3307 2.00000
257 -0.3260 2.00000
258 -0.3218 2.00000
259 -0.3186 2.00000
260 -0.3126 2.00000
261 -0.3065 2.00000
262 -0.3039 2.00000
263 -0.3004 2.00000
264 -0.2968 2.00000
265 -0.2915 2.00000
266 -0.2878 2.00000
267 -0.2833 2.00000
268 -0.2784 2.00000
269 -0.2748 2.00000
270 -0.2692 2.00000
271 -0.2656 2.00000
272 -0.2637 2.00000
273 -0.2602 2.00000
274 -0.2581 2.00000
275 -0.2517 2.00000
276 -0.2499 2.00000
277 -0.2480 2.00000
278 -0.2440 2.00000
279 -0.2412 2.00000
280 -0.2376 2.00000
281 -0.2340 2.00000
282 -0.2316 2.00000
283 -0.2295 2.00000
284 -0.2241 2.00000
285 -0.2220 2.00000
286 -0.2181 2.00000
287 -0.2158 2.00000
288 -0.2127 2.00000
289 -0.2096 2.00000
290 -0.2064 2.00000
291 -0.2050 2.00000
292 -0.2016 2.00000
293 -0.2002 2.00000
294 -0.1973 2.00000
295 -0.1956 2.00000
296 -0.1917 2.00000
297 -0.1876 2.00000
298 -0.1854 2.00000
299 -0.1846 2.00000
300 -0.1792 2.00000
301 -0.1774 2.00000
302 -0.1759 2.00000
303 -0.1731 2.00000
304 -0.1722 2.00000
305 -0.1711 2.00000
306 -0.1684 2.00000
307 -0.1657 2.00000
308 -0.1642 2.00000
309 -0.1637 2.00000
310 -0.1607 2.00000
311 -0.1569 2.00000
312 -0.1562 2.00000
313 -0.1539 2.00000
314 -0.1524 2.00000
315 -0.1515 2.00000
316 -0.1483 2.00000
317 -0.1446 2.00000
318 -0.1440 2.00000
319 -0.1423 2.00000
320 -0.1409 2.00000
321 -0.1391 2.00000
322 -0.1360 2.00000
323 -0.1338 2.00000
324 -0.1323 2.00000
325 -0.1303 2.00000
326 -0.1268 2.00000
327 -0.1252 2.00000
328 -0.1228 2.00000
329 -0.1204 2.00000
330 -0.1201 2.00000
331 -0.1181 2.00000
332 -0.1167 2.00000
333 -0.1145 2.00000
334 -0.1127 2.00000
335 -0.1110 2.00000
336 -0.1098 2.00000
337 -0.1083 2.00000
338 -0.1072 2.00000
339 -0.1053 2.00000
340 -0.1041 2.00000
341 -0.1028 2.00000
342 -0.1019 2.00000
343 -0.0997 2.00000
344 -0.0982 2.00000
345 -0.0975 2.00000
346 -0.0964 2.00000
347 -0.0946 2.00000
348 -0.0939 2.00000
349 -0.0918 2.00000
350 -0.0896 2.00000
351 -0.0883 2.00000
352 -0.0869 2.00000
353 -0.0860 2.00000
354 -0.0842 2.00000
355 -0.0826 2.00000
356 -0.0817 2.00000
357 -0.0809 2.00000
358 -0.0797 2.00000
359 -0.0781 2.00000
360 -0.0769 2.00000
361 -0.0756 2.00000
362 -0.0746 2.00000
363 -0.0725 2.00000
364 -0.0717 2.00000
365 -0.0706 2.00000
366 -0.0690 2.00000
367 -0.0676 2.00000
368 -0.0674 2.00000
369 -0.0666 2.00000
370 -0.0648 2.00000
371 -0.0633 2.00000
372 -0.0627 2.00000
373 -0.0622 2.00000
374 -0.0605 2.00000
375 -0.0590 2.00000
376 -0.0584 2.00000
377 -0.0579 2.00000
378 -0.0567 2.00000
379 -0.0563 2.00000
380 -0.0550 2.00000
381 -0.0543 2.00000
382 -0.0525 2.00000
383 -0.0516 2.00000
384 -0.0502 2.00000
385 -0.0493 2.00000
386 -0.0485 2.00000
387 -0.0471 2.00000
388 -0.0462 2.00000
389 -0.0445 2.00000
390 -0.0437 2.00000
391 -0.0430 2.00000
392 -0.0417 2.00000
393 -0.0411 2.00000
394 -0.0408 2.00000
395 -0.0398 2.00000
396 -0.0389 2.00000
397 -0.0380 2.00000
398 -0.0372 2.00000
399 -0.0365 2.00000
400 -0.0355 2.00000
401 -0.0344 2.00000
402 -0.0336 2.00000
403 -0.0323 2.00000
404 -0.0318 2.00000
405 -0.0308 2.00000
406 -0.0299 2.00000
407 -0.0290 2.00000
408 -0.0287 2.00000
409 -0.0281 2.00000
410 -0.0274 2.00000
411 -0.0264 2.00000
412 -0.0257 2.00000
413 -0.0251 2.00000
414 -0.0244 2.00000
415 -0.0238 2.00000
416 -0.0229 2.00000
417 -0.0224 2.00000
418 -0.0216 2.00000
419 -0.0213 2.00000
420 -0.0203 2.00000
421 -0.0201 2.00000
422 -0.0196 2.00000
423 -0.0192 2.00000
424 -0.0182 2.00000
425 -0.0170 2.00000
426 -0.0160 2.00000
427 -0.0157 2.00000
428 -0.0148 2.00000
429 -0.0146 2.00000
430 -0.0141 2.00000
431 -0.0136 2.00000
432 -0.0128 2.00000
433 -0.0125 2.00000
434 -0.0119 2.00000
435 -0.0115 2.00000
436 -0.0108 2.00000
437 -0.0102 2.00000
438 -0.0099 2.00000
439 -0.0093 2.00000
440 -0.0089 2.00000
441 -0.0082 2.00000
442 -0.0076 2.00000
443 -0.0073 2.00000
444 -0.0068 2.00000
445 -0.0064 2.00000
446 -0.0058 2.00000
447 -0.0054 2.00000
448 -0.0048 2.00000
449 -0.0043 2.00000
450 -0.0036 2.00000
451 -0.0032 2.00000
452 -0.0029 2.00000
453 -0.0023 2.00000
454 -0.0019 2.00000
455 -0.0013 2.00000
456 -0.0008 2.00000
457 -0.0006 2.00000
458 -0.0003 2.00000
459 0.0001 2.00000
460 0.0003 2.00000
461 0.0013 2.00000
462 0.0020 2.00000
463 0.0023 2.00000
464 0.0028 2.00000
465 0.0031 2.00000
466 0.0034 2.00000
467 0.0039 2.00000
468 0.0041 2.00000
469 0.0045 2.00000
470 0.0053 2.00000
471 0.0055 2.00000
472 0.0060 2.00000
473 0.0063 2.00000
474 0.0069 2.00000
475 0.0076 2.00000
476 0.0080 2.00000
477 0.0082 2.00000
478 0.0084 2.00000
479 0.0087 2.00000
480 0.0091 2.00000
481 0.0101 2.00000
482 0.0105 2.00000
483 0.0109 2.00000
484 0.0115 2.00000
485 0.0118 2.00000
486 0.0122 2.00000
487 0.0128 2.00000
488 0.0131 2.00000
489 0.0133 2.00000
490 0.0144 2.00000
491 0.0145 2.00000
492 0.0150 2.00000
493 0.0154 2.00000
494 0.0157 2.00000
495 0.0159 2.00000
496 0.0167 2.00000
497 0.0173 2.00000
498 0.0177 2.00000
499 0.0183 2.00000
500 0.0185 2.00000
501 0.0191 2.00000
502 0.0193 2.00000
503 0.0199 2.00000
504 0.0204 2.00000
505 0.0213 2.00000
506 0.0217 2.00000
507 0.0221 2.00000
508 0.0228 2.00000
509 0.0234 2.00000
510 0.0237 2.00000
511 0.0241 2.00000
512 0.0246 2.00000
513 0.0247 2.00000
514 0.0255 2.00000
515 0.0266 2.00000
516 0.0272 2.00000
517 0.0275 2.00000
518 0.0277 2.00000
519 0.0280 2.00000
520 0.0289 2.00000
521 0.0290 2.00000
522 0.0299 2.00000
523 0.0304 2.00000
524 0.0311 2.00000
525 0.0315 2.00000
526 0.0319 2.00000
527 0.0325 2.00000
528 0.0337 2.00000
529 0.0342 2.00000
530 0.0348 2.00000
531 0.0352 2.00000
532 0.0356 2.00000
533 0.0359 2.00000
534 0.0364 2.00000
535 0.0371 2.00000
536 0.0376 2.00000
537 0.0387 2.00000
538 0.0396 2.00000
539 0.0399 2.00000
540 0.0404 2.00000
541 0.0413 2.00000
542 0.0423 2.00000
543 0.0427 2.00000
544 0.0439 2.00000
545 0.0443 2.00000
546 0.0450 2.00000
547 0.0457 2.00000
548 0.0461 2.00000
549 0.0468 2.00000
550 0.0477 2.00000
551 0.0478 2.00000
552 0.0486 2.00000
553 0.0493 2.00000
554 0.0506 2.00000
555 0.0511 2.00000
556 0.0516 2.00000
557 0.0524 2.00000
558 0.0535 2.00000
559 0.0541 2.00000
560 0.0547 2.00000
561 0.0558 2.00000
562 0.0571 2.00000
563 0.0577 2.00000
564 0.0584 2.00000
565 0.0591 2.00000
566 0.0601 2.00000
567 0.0613 2.00000
568 0.0620 2.00000
569 0.0628 2.00000
570 0.0633 2.00000
571 0.0640 2.00000
572 0.0655 2.00000
573 0.0660 2.00000
574 0.0676 2.00000
575 0.0684 2.00000
576 0.0696 2.00000
577 0.0707 2.00000
578 0.0719 2.00000
579 0.0730 2.00000
580 0.0742 2.00000
581 0.0750 2.00000
582 0.0760 2.00000
583 0.0770 2.00000
584 0.0783 2.00000
585 0.0795 2.00000
586 0.0808 2.00000
587 0.0819 2.00000
588 0.0829 2.00000
589 0.0845 2.00000
590 0.0857 2.00000
591 0.0865 2.00000
592 0.0876 2.00000
593 0.0887 2.00000
594 0.0897 2.00000
595 0.0922 2.00000
596 0.0934 2.00000
597 0.0950 2.00000
598 0.0956 2.00000
599 0.0980 2.00000
600 0.0986 2.00000
601 0.1004 2.00000
602 0.1016 2.00000
603 0.1023 2.00000
604 0.1047 2.00000
605 0.1059 2.00000
606 0.1065 2.00000
607 0.1085 2.00000
608 0.1101 2.00000
609 0.1108 2.00000
610 0.1134 2.00000
611 0.1151 2.00000
612 0.1160 2.00000
613 0.1178 2.00000
614 0.1195 2.00000
615 0.1216 2.00000
616 0.1240 2.00000
617 0.1248 2.00000
618 0.1280 2.00000
619 0.1289 2.00000
620 0.1294 2.00000
621 0.1326 2.00000
622 0.1335 2.00000
623 0.1368 2.00000
624 0.1386 2.00000
625 0.1404 2.00000
626 0.1409 2.00000
627 0.1428 2.00000
628 0.1451 2.00000
629 0.1466 2.00000
630 0.1490 2.00000
631 0.1507 2.00000
632 0.1529 2.00000
633 0.1550 2.00000
634 0.1570 2.00000
635 0.1595 2.00000
636 0.1608 2.00000
637 0.1628 2.00000
638 0.1661 2.00000
639 0.1700 2.00000
640 0.1713 2.00000
641 0.1724 2.00000
642 0.1765 2.00000
643 0.1796 2.00000
644 0.1827 2.00000
645 0.1850 2.00000
646 0.1877 2.00000
647 0.1909 2.00000
648 0.1950 2.00000
649 0.1960 2.00000
650 0.2015 2.00000
651 0.2048 2.00000
652 0.2091 2.00000
653 0.2110 2.00000
654 0.2133 2.00000
655 0.2176 2.00000
656 0.2189 2.00000
657 0.2232 2.00000
658 0.2261 2.00000
659 0.2301 2.00000
660 0.2326 2.00000
661 0.2349 2.00000
662 0.2454 2.00000
663 0.2474 2.00000
664 0.2519 2.00000
665 0.2583 2.00000
666 0.2607 2.00000
667 0.2665 2.00000
668 0.2702 2.00000
669 0.2735 2.00000
670 0.2822 2.00000
671 0.2872 2.00000
672 0.2901 2.00000
673 0.2962 2.00000
674 0.3027 2.00000
675 0.3084 2.00000
676 0.3133 2.00000
677 0.3157 2.00000
678 0.3185 2.00000
679 0.3278 2.00000
680 0.3334 2.00000
681 0.3449 2.00000
682 0.3521 2.00000
683 0.3565 2.00000
684 0.3656 2.00000
685 0.3709 2.00000
686 0.3775 2.00000
687 0.3831 2.00000
688 0.3891 2.00000
689 0.3918 2.00000
690 0.4060 2.00000
691 0.4074 2.00000
692 0.4195 2.00000
693 0.4232 2.00000
694 0.4261 2.00000
695 0.4408 2.00000
696 0.4503 2.00000
697 0.4632 2.00000
698 0.4690 2.00000
699 0.4797 2.00000
700 0.4871 2.00000
701 0.4938 2.00000
702 0.5092 2.00000
703 0.5225 2.00000
704 0.5289 2.00000
705 0.5390 2.00000
706 0.5455 2.00000
707 0.5557 2.00000
708 0.5653 2.00000
709 0.5738 2.00000
710 0.5884 2.00000
711 0.6074 2.00000
712 0.6177 2.00000
713 0.6361 2.00000
714 0.6424 2.00000
715 0.6583 2.00000
716 0.6786 2.00000
717 0.6880 2.00000
718 0.6954 2.00000
719 0.7242 2.00000
720 0.7378 2.00000
721 0.7451 2.00000
722 0.7673 2.00000
723 0.7960 2.00000
724 0.8130 2.00000
725 0.8358 2.00000
726 0.8471 2.00000
727 0.8748 2.00000
728 0.8940 2.00000
729 0.9195 2.00000
730 0.9514 2.00000
731 0.9883 2.00000
732 0.9950 2.00000
733 1.0225 2.00000
734 1.0651 2.00000
735 1.0807 2.00000
736 1.1001 2.00000
737 1.1433 2.00000
738 1.1641 2.00000
739 1.2049 2.00000
740 1.2273 2.00000
741 1.2710 2.00000
742 1.2926 2.00000
743 1.2983 2.00000
744 1.3593 2.00000
745 1.3914 2.00000
746 1.4124 2.00000
747 1.4487 2.00000
748 1.4714 2.00000
749 1.5097 2.00000
750 1.5428 2.00000
751 1.5644 2.00000
752 1.5822 2.00000
753 1.6082 2.00000
754 1.6325 2.00000
755 1.6875 2.00000
756 1.7368 2.00000
757 1.8001 2.00000
758 1.8643 2.00000
759 1.9009 2.00000
760 1.9434 2.00000
761 2.0418 2.00000
762 2.0892 2.00000
763 2.1582 2.00000
764 2.2303 2.00000
765 2.3248 2.00000
766 2.3599 2.00000
767 2.3845 2.00000
768 2.4791 2.00000
769 2.5392 2.00000
770 2.5807 2.00000
771 2.6833 2.00000
772 2.6978 2.00000
773 2.8778 2.00000
774 2.9551 2.00000
775 2.9944 2.00000
776 3.2073 2.00000
777 3.3075 2.00000
778 3.4095 2.00000
779 3.6510 2.00000
780 3.7720 2.00000
781 3.8799 2.00000
782 4.0015 2.00000
783 4.1848 2.00000
784 4.4369 2.00000
785 4.5491 2.00000
786 4.7337 2.00000
787 4.7975 2.00000
788 4.9437 2.00000
789 5.0897 2.00000
790 5.2822 2.00000
791 5.4374 2.00000
792 5.7048 2.00000
793 5.9119 2.00000
794 6.1559 2.00000
795 6.3860 2.00000
796 6.5428 2.00000
797 6.6597 2.00000
798 7.0540 2.00000
799 7.2268 2.00000
800 7.4328 2.00000
801 7.7249 2.00000
802 8.1551 2.00000
803 8.3374 2.00000
804 8.6448 2.00000
805 9.1595 2.00000
806 9.3706 2.00000
807 9.7192 2.00000
808 10.0721 2.00000
809 10.4576 2.00000
810 10.7724 2.00000
811 11.3580 2.00000
812 11.6037 2.00000
813 12.6495 2.00000
814 13.5638 2.00000
815 14.4318 2.00000
816 16.0338 -0.00025
817 16.4104 -0.00000
818 17.0379 -0.00000
819 17.6804 -0.00000
820 18.6474 -0.00000
821 19.0996 -0.00000
822 20.2033 -0.00000
823 20.5316 -0.00000
824 20.9249 0.00000
825 24.0497 0.00000
826 24.9159 0.00000
827 26.6030 0.00000
828 34.7450 0.00000
829 35.6529 0.00000
830 36.3243 0.00000
831 38.6554 0.00000
832 39.1402 0.00000
833 41.7185 0.00000
834 44.4879 0.00000
835 49.2876 0.00000
836 52.5260 0.00000
837 55.3958 0.00000
838 59.0835 0.00000
839 68.7346 0.00000
840 69.9506 0.00000
841 72.5302 0.00000
842 79.7923 0.00000
843 82.5913 0.00000
844 90.0290 0.00000
845 108.0621 0.00000
846 112.4651 0.00000
847 142.4219 0.00000
848 149.6218 0.00000
849 173.0655 0.00000
850 178.2139 0.00000
851 195.2231 0.00000
852 200.0391 0.00000
853 223.0019 0.00000
854 234.2243 0.00000
855 252.2097 0.00000
856 303.9980 0.00000
857 309.2197 0.00000
858 325.5477 0.00000
859 388.4151 0.00000
860 510.9762 0.00000
861 537.4661 0.00000
862 584.4540 0.00000
863 592.1590 0.00000
864 627.9187 0.00000
865 673.3912 0.00000
866 742.2977 0.00000
867 876.5026 0.00000
868 912.1859 0.00000
869 946.6329 0.00000
870 1020.6183 0.00000
871 1154.2272 0.00000
872 1195.8584 0.00000
873 1248.3918 0.00000
874 1362.1467 0.00000
875 1526.5767 0.00000
876 1575.8615 0.00000
877 1708.2597 0.00000
878 1845.7144 0.00000
879 2078.6325 0.00000
880 2125.2007 0.00000
881 3157.2033 0.00000
882 3702.7736 0.00000
883 3838.1219 0.00000
884 3973.4467 0.00000
885 5889.7903 0.00000
886 6518.8949 0.00000
887 6801.8672 0.00000
888 7402.1431 0.00000
889 11843.7518 0.00000
890 13803.0821 0.00000
891 18882.5410 0.00000
892 19797.9469 0.00000
893 22050.8225 0.00000
894 22826.8745 0.00000
895 33623.2145 0.00000
896 41057.5634 0.00000
897 48835.2125 0.00000
898 55850.1735 0.00000
899 61519.2682 0.00000
900 62993.5042 0.00000
901 85134.1632 0.00000
902 ********** 0.00000
903 ********** 0.00000
904 ********** 0.00000
905 ********** 0.00000
906 ********** 0.00000
907 ********** 0.00000
908 ********** 0.00000
909 ********** 0.00000
910 ********** 0.00000
911 ********** 0.00000
912 ********** 0.00000
913 ********** 0.00000
914 ********** 0.00000
915 ********** 0.00000
916 ********** 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-7.857 11.722 -1.270 -0.960 1.497 2.080 1.606 -2.448
11.722 3.652 1.812 1.402 -2.136 -0.233 -0.185 0.268
-1.270 1.812 -18.782 -0.719 1.153 9.256 0.808 -1.293
-0.960 1.402 -0.719 -18.377 0.872 0.808 8.795 -0.978
1.497 -2.136 1.153 0.872 -19.211 -1.293 -0.978 9.731
2.080 -0.233 9.256 0.808 -1.293 6.066 -0.283 0.457
1.606 -0.185 0.808 8.795 -0.978 -0.283 6.231 0.346
-2.448 0.268 -1.293 -0.978 9.731 0.457 0.346 5.892
1.603 -0.973 2.279 0.477 -2.142 -1.506 -0.279 1.404
-1.003 0.611 -1.489 -1.702 0.477 0.989 1.143 -0.279
0.496 -0.302 0.999 -1.091 -1.177 -0.672 0.777 0.789
1.213 -0.737 0.477 2.007 -1.645 -0.279 -1.347 1.083
-0.294 0.176 1.291 -0.078 1.766 -0.902 0.047 -1.207
1.630 -1.028 2.324 0.486 -2.184 -1.569 -0.293 1.464
-1.020 0.646 -1.519 -1.736 0.486 1.031 1.190 -0.293
0.505 -0.319 1.019 -1.113 -1.200 -0.699 0.806 0.821
1.234 -0.778 0.486 2.047 -1.677 -0.293 -1.402 1.129
-0.299 0.186 1.317 -0.079 1.802 -0.936 0.049 -1.255
total augmentation occupancy for first ion, spin component: 1
3.660 0.065 0.458 0.371 -0.498 -0.088 0.048 0.149 -4.406 2.147 -0.516 -1.574 0.621 3.730 -1.533 0.310
0.065 4.278 -0.017 -0.011 0.119 0.343 0.299 -0.380 -0.601 -0.181 -0.183 0.483 -0.741 0.508 0.323 0.166
0.458 -0.017 1.589 0.169 -0.162 0.052 -0.004 0.062 -2.145 0.668 -1.043 0.302 -1.237 1.789 -0.431 0.892
0.371 -0.011 0.169 1.635 -0.192 0.002 0.137 0.025 0.179 1.402 1.743 -2.060 0.170 -0.280 -1.120 -1.561
-0.498 0.119 -0.162 -0.192 1.561 -0.039 0.011 0.029 0.826 0.408 0.640 0.481 -1.911 -0.590 -0.466 -0.496
-0.088 0.343 0.052 0.002 -0.039 0.708 0.065 -0.176 1.080 0.144 0.919 -0.360 0.637 -1.071 -0.069 -0.850
0.048 0.299 -0.004 0.137 0.011 0.065 0.604 -0.095 -0.483 -0.426 -0.743 0.317 -0.292 0.432 0.421 0.685
0.149 -0.380 0.062 0.025 0.029 -0.176 -0.095 0.542 -0.901 -0.552 -0.731 -0.053 1.046 0.812 0.520 0.653
-4.406 -0.601 -2.145 0.179 0.826 1.080 -0.483 -0.901 52.155 -8.664 18.162 2.223 -1.036 -47.367 7.195 -16.012
2.147 -0.181 0.668 1.402 0.408 0.144 -0.426 -0.552 -8.664 36.090 10.836 -11.997 -12.876 7.965 -32.546 -9.602
-0.516 -0.183 -1.043 1.743 0.640 0.919 -0.743 -0.731 18.162 10.836 44.272 -17.847 -6.231 -16.590 -9.808 -39.852
-1.574 0.483 0.302 -2.060 0.481 -0.360 0.317 -0.053 2.223 -11.997 -17.847 53.959 -17.472 -1.447 10.992 15.602
0.621 -0.741 -1.237 0.170 -1.911 0.637 -0.292 1.046 -1.036 -12.876 -6.231 -17.472 59.854 1.176 10.606 5.616
3.730 0.508 1.789 -0.280 -0.590 -1.071 0.432 0.812 -47.367 7.965 -16.590 -1.447 1.176 43.557 -6.591 14.674
-1.533 0.323 -0.431 -1.120 -0.466 -0.069 0.421 0.520 7.195 -32.546 -9.808 10.992 10.606 -6.591 29.981 8.622
0.310 0.166 0.892 -1.561 -0.496 -0.850 0.685 0.653 -16.012 -9.602 -39.852 15.602 5.616 14.674 8.622 36.332
1.189 -0.512 -0.402 1.732 -0.256 0.342 -0.246 0.019 -1.962 10.858 15.185 -48.478 15.065 1.275 -9.944 -13.359
-0.653 0.686 1.088 -0.114 1.626 -0.638 0.279 -0.969 1.447 11.083 5.243 14.912 -53.367 -1.508 -9.173 -4.701
------------------------ 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. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.2932: real time 0.2956
FORLOC: cpu time 0.1545: real time 0.1544
FORNL : cpu time 3.1155: real time 3.1171
STRESS: cpu time 9.6220: real time 9.6349
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4824 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------