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 22:04:31
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 0.083 0.084 0.201- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.358 0.374 0.820- 38 2.04 14 2.23 55 2.36 50 2.92
3 0.083 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
4 0.250 0.250 0.473- 53 2.71 41 2.71 17 2.71 5 2.71 51 2.71 39 2.71 15 2.71 3 2.71
5 0.083 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
6 0.250 0.250 0.581- 51 2.71 39 2.71 15 2.71 3 2.71 59 2.71 23 2.71 47 2.71 11 2.71
7 0.077 0.092 0.751- 67 2.49 82 2.76 10 2.82 106 2.85 43 2.85 31 2.87 34 2.90 19 2.92
79 2.94
8 0.250 0.250 0.255- 57 2.71 45 2.71 21 2.71 9 2.71 49 2.71 37 2.71 13 2.71 1 2.71
9 0.083 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
10 0.250 0.250 0.690- 19 2.58 43 2.65 59 2.71 47 2.71 23 2.71 11 2.71 7 2.82 55 2.95
11 0.083 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
12 0.250 0.250 0.364- 57 2.71 45 2.71 21 2.71 9 2.71 53 2.71 41 2.71 17 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.246 0.576 0.803- 2 2.23 55 2.73 19 2.89 50 2.97 31 3.00 26 3.01
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.250 0.584 0.473- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.080 0.401 0.741- 82 2.54 10 2.58 94 2.73 22 2.76 14 2.89 7 2.92 23 3.02
20 0.250 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.250 0.584 0.690- 31 2.67 55 2.68 59 2.71 23 2.71 71 2.71 35 2.71 19 2.76
23 0.083 0.417 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
19 3.02
24 0.250 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.341 0.824 0.861- 67 2.82 50 3.01 14 3.01 62 3.03
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.124 0.794 0.738- 67 1.94 34 2.15 106 2.65 22 2.67 7 2.87 35 2.99 14 3.00 94 3.09
32 0.250 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.083 0.750 0.309- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 43 2.14 31 2.15 67 2.34 47 2.71 11 2.71 71 2.71 35 2.71 7 2.90
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
31 2.99
36 0.250 0.917 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.536 0.253 0.809- 2 2.04 74 2.68 55 2.76 91 2.90
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.373 0.042 0.737- 67 1.91 34 2.14 10 2.65 70 2.66 7 2.85 47 2.98 62 3.00 46 3.09
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.250 0.690- 59 2.71 47 2.71 95 2.71 83 2.71 79 2.73 55 2.78 91 2.98 43 3.09
47 0.416 0.084 0.636- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
43 2.98
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.553 0.616 0.823- 74 2.63 98 2.89 2 2.92 62 2.93 14 2.97 103 2.98 55 3.00 26 3.01
51 0.416 0.417 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 0.583 0.584 0.473- 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 0.417 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 0.583 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 0.433 0.443 0.745- 2 2.36 58 2.49 22 2.68 14 2.73 38 2.76 46 2.78 10 2.95 91 2.99
50 3.00
56 0.583 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 0.417 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 0.583 0.584 0.690- 55 2.49 103 2.49 59 2.71 95 2.71 71 2.71 107 2.71 91 2.95
59 0.416 0.417 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 0.583 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 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.590 0.920 0.802- 98 2.21 103 2.72 79 2.90 50 2.93 43 3.00 26 3.03
63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.259 0.910 0.771- 43 1.91 31 1.94 34 2.34 7 2.49 26 2.82
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.750 0.309- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.66 103 2.68 47 2.71 71 2.71 83 2.71 107 2.71 79 2.76
71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.744 0.420 0.843- 91 2.40 50 2.63 38 2.68 86 2.71
75 0.750 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.766 0.087 0.741- 82 2.54 106 2.58 46 2.73 70 2.76 62 2.90 7 2.94 83 3.02
80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.309- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 19 2.54 79 2.54 23 2.71 11 2.71 95 2.71 83 2.71 7 2.76 91 3.00
83 0.750 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
79 3.02
84 0.916 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.913 0.630 0.809- 98 2.06 74 2.71 103 2.75 91 2.90
87 0.750 0.417 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.750 0.417 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.747 0.420 0.759- 74 2.40 86 2.90 38 2.90 58 2.95 46 2.98 94 2.98 55 2.99 103 2.99
82 3.00
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.750 0.417 0.309- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 95 2.71 35 2.71 107 2.71 19 2.73 103 2.78 91 2.98 31 3.09
95 0.750 0.417 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.750 0.750 0.201- 104 2.71 92 2.71 68 2.71 56 2.71
98 0.791 0.810 0.820- 86 2.06 62 2.21 103 2.36 50 2.89
99 0.750 0.750 0.527- 102 2.71 90 2.71 66 2.71 54 2.71 100 2.71 88 2.71 64 2.71 52 2.71
100 0.916 0.917 0.473- 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 0.750 0.750 0.418- 100 2.71 88 2.71 64 2.71 52 2.71 108 2.71 72 2.71 96 2.71 60 2.71
102 0.916 0.917 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 0.724 0.734 0.745- 98 2.36 58 2.49 70 2.68 62 2.72 86 2.75 94 2.78 106 2.94 50 2.98
91 2.99
104 0.916 0.917 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.750 0.750 0.309- 108 2.71 96 2.71 72 2.71 60 2.71 104 2.71 92 2.71 68 2.71 56 2.71
106 0.916 0.917 0.690- 79 2.58 31 2.65 11 2.71 35 2.71 83 2.71 107 2.71 7 2.85 103 2.94
107 0.750 0.750 0.636- 106 2.71 94 2.71 70 2.71 58 2.71 102 2.71 90 2.71 66 2.71 54 2.71
108 0.916 0.917 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 0.975 0.191 0.898-
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)
0.082854860 0.083805410 0.200631500
0.358467270 0.373892100 0.819593580
0.082854860 0.083805410 0.526983750
0.249521530 0.250472080 0.472592330
0.082854860 0.083805410 0.418200920
0.249521530 0.250472080 0.581375160
0.077270100 0.091930110 0.751372040
0.249521530 0.250472080 0.255026040
0.082854860 0.083805410 0.309418090
0.249521530 0.250472080 0.690157990
0.082854860 0.083805410 0.635766580
0.249521530 0.250472080 0.363809500
0.082854860 0.417138750 0.200631500
0.246116280 0.576367520 0.802728490
0.082854860 0.417138750 0.526983750
0.249521530 0.583805410 0.472592330
0.082854860 0.417138750 0.418200920
0.249521530 0.583805410 0.581375160
0.079804280 0.400571110 0.740539920
0.249521530 0.583805410 0.255026040
0.082854860 0.417138750 0.309418090
0.249521530 0.583805410 0.690157990
0.082854860 0.417138750 0.635766580
0.249521530 0.583805410 0.363809500
0.082854860 0.750472080 0.200631500
0.340812680 0.824305300 0.861444720
0.082854860 0.750472080 0.526983750
0.249521530 0.917138750 0.472592330
0.082854860 0.750472080 0.418200920
0.249521530 0.917138750 0.581375160
0.124199490 0.793540100 0.737597650
0.249521530 0.917138750 0.255026040
0.082854860 0.750472080 0.309418090
0.249521530 0.917138750 0.690157990
0.082854860 0.750472080 0.635766580
0.249521530 0.917138750 0.363809500
0.416188200 0.083805410 0.200631500
0.536190870 0.252724620 0.809046700
0.416188200 0.083805410 0.526983750
0.582854860 0.250472080 0.472592330
0.416188200 0.083805410 0.418200920
0.582854860 0.250472080 0.581375160
0.373162850 0.041697020 0.737366190
0.582854860 0.250472080 0.255026040
0.416188200 0.083805410 0.309418090
0.582854860 0.250472080 0.690157990
0.416188200 0.083805410 0.635766580
0.582854860 0.250472080 0.363809500
0.416188200 0.417138750 0.200631500
0.553337830 0.616284620 0.822624850
0.416188200 0.417138750 0.526983750
0.582854860 0.583805410 0.472592330
0.416188200 0.417138750 0.418200920
0.582854860 0.583805410 0.581375160
0.432766270 0.443122070 0.744500230
0.582854860 0.583805410 0.255026040
0.416188200 0.417138750 0.309418090
0.582854860 0.583805410 0.690157990
0.416188200 0.417138750 0.635766580
0.582854860 0.583805410 0.363809500
0.416188200 0.750472080 0.200631500
0.589993590 0.919500400 0.802484640
0.416188200 0.750472080 0.526983750
0.582854860 0.917138750 0.472592330
0.416188200 0.750472080 0.418200920
0.582854860 0.917138750 0.581375160
0.259437910 0.909951630 0.771401500
0.582854860 0.917138750 0.255026040
0.416188200 0.750472080 0.309418090
0.582854860 0.917138750 0.690157990
0.416188200 0.750472080 0.635766580
0.582854860 0.917138750 0.363809500
0.749521530 0.083805410 0.200631500
0.743595080 0.419998660 0.842539300
0.749521530 0.083805410 0.526983750
0.916188200 0.250472080 0.472592330
0.749521530 0.083805410 0.418200920
0.916188200 0.250472080 0.581375160
0.766184490 0.086591650 0.740594640
0.916188200 0.250472080 0.255026040
0.749521530 0.083805410 0.309418090
0.916188200 0.250472080 0.690157990
0.749521530 0.083805410 0.635766580
0.916188200 0.250472080 0.363809500
0.749521530 0.417138750 0.200631500
0.912726590 0.630124070 0.809236370
0.749521530 0.417138750 0.526983750
0.916188200 0.583805410 0.472592330
0.749521530 0.417138750 0.418200920
0.916188200 0.583805410 0.581375160
0.746652410 0.419831430 0.759239210
0.916188200 0.583805410 0.255026040
0.749521530 0.417138750 0.309418090
0.916188200 0.583805410 0.690157990
0.749521530 0.417138750 0.635766580
0.916188200 0.583805410 0.363809500
0.749521530 0.750472080 0.200631500
0.791427240 0.810180720 0.819544530
0.749521530 0.750472080 0.526983750
0.916188200 0.917138750 0.472592330
0.749521530 0.750472080 0.418200920
0.916188200 0.917138750 0.581375160
0.723952680 0.734325100 0.744549500
0.916188200 0.917138750 0.255026040
0.749521530 0.750472080 0.309418090
0.916188200 0.917138750 0.690157990
0.749521530 0.750472080 0.635766580
0.916188200 0.917138750 0.363809500
0.975282120 0.191162890 0.897907950
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)
0.08285486 0.08380541 0.20063150
0.35846727 0.37389210 0.81959358
0.08285486 0.08380541 0.52698375
0.24952153 0.25047208 0.47259233
0.08285486 0.08380541 0.41820092
0.24952153 0.25047208 0.58137516
0.07727010 0.09193011 0.75137204
0.24952153 0.25047208 0.25502604
0.08285486 0.08380541 0.30941809
0.24952153 0.25047208 0.69015799
0.08285486 0.08380541 0.63576658
0.24952153 0.25047208 0.36380950
0.08285486 0.41713875 0.20063150
0.24611628 0.57636752 0.80272849
0.08285486 0.41713875 0.52698375
0.24952153 0.58380541 0.47259233
0.08285486 0.41713875 0.41820092
0.24952153 0.58380541 0.58137516
0.07980428 0.40057111 0.74053992
0.24952153 0.58380541 0.25502604
0.08285486 0.41713875 0.30941809
0.24952153 0.58380541 0.69015799
0.08285486 0.41713875 0.63576658
0.24952153 0.58380541 0.36380950
0.08285486 0.75047208 0.20063150
0.34081268 0.82430530 0.86144472
0.08285486 0.75047208 0.52698375
0.24952153 0.91713875 0.47259233
0.08285486 0.75047208 0.41820092
0.24952153 0.91713875 0.58137516
0.12419949 0.79354010 0.73759765
0.24952153 0.91713875 0.25502604
0.08285486 0.75047208 0.30941809
0.24952153 0.91713875 0.69015799
0.08285486 0.75047208 0.63576658
0.24952153 0.91713875 0.36380950
0.41618820 0.08380541 0.20063150
0.53619087 0.25272462 0.80904670
0.41618820 0.08380541 0.52698375
0.58285486 0.25047208 0.47259233
0.41618820 0.08380541 0.41820092
0.58285486 0.25047208 0.58137516
0.37316285 0.04169702 0.73736619
0.58285486 0.25047208 0.25502604
0.41618820 0.08380541 0.30941809
0.58285486 0.25047208 0.69015799
0.41618820 0.08380541 0.63576658
0.58285486 0.25047208 0.36380950
0.41618820 0.41713875 0.20063150
0.55333783 0.61628462 0.82262485
0.41618820 0.41713875 0.52698375
0.58285486 0.58380541 0.47259233
0.41618820 0.41713875 0.41820092
0.58285486 0.58380541 0.58137516
0.43276627 0.44312207 0.74450023
0.58285486 0.58380541 0.25502604
0.41618820 0.41713875 0.30941809
0.58285486 0.58380541 0.69015799
0.41618820 0.41713875 0.63576658
0.58285486 0.58380541 0.36380950
0.41618820 0.75047208 0.20063150
0.58999359 0.91950040 0.80248464
0.41618820 0.75047208 0.52698375
0.58285486 0.91713875 0.47259233
0.41618820 0.75047208 0.41820092
0.58285486 0.91713875 0.58137516
0.25943791 0.90995163 0.77140150
0.58285486 0.91713875 0.25502604
0.41618820 0.75047208 0.30941809
0.58285486 0.91713875 0.69015799
0.41618820 0.75047208 0.63576658
0.58285486 0.91713875 0.36380950
0.74952153 0.08380541 0.20063150
0.74359508 0.41999866 0.84253930
0.74952153 0.08380541 0.52698375
0.91618820 0.25047208 0.47259233
0.74952153 0.08380541 0.41820092
0.91618820 0.25047208 0.58137516
0.76618449 0.08659165 0.74059464
0.91618820 0.25047208 0.25502604
0.74952153 0.08380541 0.30941809
0.91618820 0.25047208 0.69015799
0.74952153 0.08380541 0.63576658
0.91618820 0.25047208 0.36380950
0.74952153 0.41713875 0.20063150
0.91272659 0.63012407 0.80923637
0.74952153 0.41713875 0.52698375
0.91618820 0.58380541 0.47259233
0.74952153 0.41713875 0.41820092
0.91618820 0.58380541 0.58137516
0.74665241 0.41983143 0.75923921
0.91618820 0.58380541 0.25502604
0.74952153 0.41713875 0.30941809
0.91618820 0.58380541 0.69015799
0.74952153 0.41713875 0.63576658
0.91618820 0.58380541 0.36380950
0.74952153 0.75047208 0.20063150
0.79142724 0.81018072 0.81954453
0.74952153 0.75047208 0.52698375
0.91618820 0.91713875 0.47259233
0.74952153 0.75047208 0.41820092
0.91618820 0.91713875 0.58137516
0.72395268 0.73432510 0.74454950
0.91618820 0.91713875 0.25502604
0.74952153 0.75047208 0.30941809
0.91618820 0.91713875 0.69015799
0.74952153 0.75047208 0.63576658
0.91618820 0.91713875 0.36380950
0.97528212 0.19116289 0.89790795
position of ions in cartesian coordinates (Angst):
0.77855895 0.78749094 5.77684297
3.36839506 3.51333694 23.59880383
0.77855895 0.78749094 15.17360121
2.34466898 2.35360098 13.60749274
0.77855895 0.78749094 12.04138455
2.34466898 2.35360098 16.73970939
0.72608086 0.86383599 21.63448056
2.34466898 2.35360098 7.34304128
0.77855895 0.78749094 8.90916789
2.34466898 2.35360098 19.87192605
0.77855895 0.78749094 18.30581787
2.34466898 2.35360098 10.47527608
0.77855895 3.91971101 5.77684297
2.31267100 5.41592962 23.11320223
0.77855895 3.91971101 15.17360121
2.34466898 5.48582094 13.60749274
0.77855895 3.91971101 12.04138455
2.34466898 5.48582094 16.73970939
0.74989369 3.76403053 21.32258808
2.34466898 5.48582094 7.34304128
0.77855895 3.91971101 8.90916789
2.34466898 5.48582094 19.87192605
0.77855895 3.91971101 18.30581787
2.34466898 5.48582094 10.47527608
0.77855895 7.05193098 5.77684297
3.20250088 7.74571664 24.80383626
0.77855895 7.05193098 15.17360121
2.34466898 8.61804101 13.60749274
0.77855895 7.05193098 12.04138455
2.34466898 8.61804101 16.73970939
1.16706038 7.45662652 21.23787042
2.34466898 8.61804101 7.34304128
0.77855895 7.05193098 8.90916789
2.34466898 8.61804101 19.87192605
0.77855895 7.05193098 18.30581787
2.34466898 8.61804101 10.47527608
3.91077901 0.78749094 5.77684297
5.03840330 2.37476733 23.29512435
3.91077901 0.78749094 15.17360121
5.47688895 2.35360098 13.60749274
3.91077901 0.78749094 12.04138455
5.47688895 2.35360098 16.73970939
3.50648443 0.39181272 21.23120592
5.47688895 2.35360098 7.34304128
3.91077901 0.78749094 8.90916789
5.47688895 2.35360098 19.87192605
3.91077901 0.78749094 18.30581787
5.47688895 2.35360098 10.47527608
3.91077901 3.91971101 5.77684297
5.19952745 5.79101704 23.68608409
3.91077901 3.91971101 15.17360121
5.47688895 5.48582094 13.60749274
3.91077901 3.91971101 12.04138455
5.47688895 5.48582094 16.73970939
4.06655750 4.16386743 21.43661847
5.47688895 5.48582094 7.34304128
3.91077901 3.91971101 8.90916789
5.47688895 5.48582094 19.87192605
3.91077901 3.91971101 18.30581787
5.47688895 5.48582094 10.47527608
3.91077901 7.05193098 5.77684297
5.54396917 8.64023263 23.10618098
3.91077901 7.05193098 15.17360121
5.47688895 8.61804101 13.60749274
3.91077901 7.05193098 12.04138455
5.47688895 8.61804101 16.73970939
2.43784983 8.55050608 22.21119481
5.47688895 8.61804101 7.34304128
3.91077901 7.05193098 8.90916789
5.47688895 8.61804101 19.87192605
3.91077901 7.05193098 18.30581787
5.47688895 8.61804101 10.47527608
7.04299898 0.78749094 5.77684297
6.98731014 3.94658461 24.25948683
7.04299898 0.78749094 15.17360121
8.60910901 2.35360098 13.60749274
7.04299898 0.78749094 12.04138455
8.60910901 2.35360098 16.73970939
7.19957515 0.81367229 21.32416365
8.60910901 2.35360098 7.34304128
7.04299898 0.78749094 8.90916789
8.60910901 2.35360098 19.87192605
7.04299898 0.78749094 18.30581787
8.60910901 2.35360098 10.47527608
7.04299898 3.91971101 5.77684297
8.57658144 5.92106164 23.30058557
7.04299898 3.91971101 15.17360121
8.60910901 5.48582094 13.60749274
7.04299898 3.91971101 12.04138455
8.60910901 5.48582094 16.73970939
7.01603883 3.94501321 21.86100235
8.60910901 5.48582094 7.34304128
7.04299898 3.91971101 8.90916789
8.60910901 5.48582094 19.87192605
7.04299898 3.91971101 18.30581787
8.60910901 5.48582094 10.47527608
7.04299898 7.05193098 5.77684297
7.43677269 7.61299276 23.59739152
7.04299898 7.05193098 15.17360121
8.60910901 8.61804101 13.60749274
7.04299898 7.05193098 12.04138455
8.60910901 8.61804101 16.73970939
6.80273719 6.90020329 21.43803712
8.60910901 8.61804101 7.34304128
7.04299898 7.05193098 8.90916789
8.60910901 8.61804101 19.87192605
7.04299898 7.05193098 18.30581787
8.60910901 8.61804101 10.47527608
9.16439449 1.79629268 25.85373298
--------------------------------------------------------------------------------------------------------
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 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0002: real time 0.0002
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 1205
Maximum index for augmentation-charges 634 (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 0.0338: real time 0.0338
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3744: real time 0.3742
SETDIJ: cpu time 0.1567: real time 0.1567
EDDAV: cpu time 149.9541: real time 150.0906
DOS: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 150.4932: real time 150.6295
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.1297961E+05 (-0.7060514E+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 = 450371.71981618
-Hartree energ DENC = -645622.32922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.93527220
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01605757
eigenvalues EBANDS = -12565.27008744
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12979.61253448 eV
energy without entropy = 12979.59647691 energy(sigma->0) = 12979.60718195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 131.3882: real time 131.4494
DOS: cpu time 0.0070: real time 0.0070
--------------------------------------------
LOOP: cpu time 131.3958: real time 131.4569
eigenvalue-minimisations : 7904
total energy-change (2. order) :-0.1348427E+05 (-0.1299508E+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 = 450371.71981618
-Hartree energ DENC = -645622.32922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.93527220
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00209716
eigenvalues EBANDS = -26049.51753612
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -504.65306893 eV
energy without entropy = -504.65097177 energy(sigma->0) = -504.65236988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 164.5711: real time 164.6305
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 164.5766: real time 164.6361
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.6757132E+03 (-0.6430337E+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 = 450371.71981618
-Hartree energ DENC = -645622.32922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.93527220
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01633222
eigenvalues EBANDS = -26725.21653659
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1180.36630447 eV
energy without entropy = -1180.34997225 energy(sigma->0) = -1180.36086040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 152.0034: real time 152.0641
DOS: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 152.0100: real time 152.0707
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.3062494E+02 (-0.2934296E+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 = 450371.71981618
-Hartree energ DENC = -645622.32922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.93527220
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05027447
eigenvalues EBANDS = -26755.80753229
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1210.99124242 eV
energy without entropy = -1210.94096794 energy(sigma->0) = -1210.97448426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 164.6293: real time 164.6909
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7541: real time 0.7620
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 165.3997: real time 165.4691
eigenvalue-minimisations : 10296
total energy-change (2. order) :-0.1877492E+01 (-0.1834892E+01)
number of electron 1526.0004304 magnetization
augmentation part 256.0642252 magnetization
Broyden mixing:
rms(total) = 0.16131E+02 rms(broyden)= 0.16123E+02
rms(prec ) = 0.16642E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -645622.32922771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.93527220
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03722271
eigenvalues EBANDS = -26757.69807631
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1212.86873468 eV
energy without entropy = -1212.83151197 energy(sigma->0) = -1212.85632711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2426: real time 0.2425
SETDIJ: cpu time 0.0894: real time 0.0894
EDDAV: cpu time 172.4201: real time 172.4775
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7385: real time 0.7470
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 173.5082: real time 173.5741
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.9632415E+03 (-0.4368523E+03)
number of electron 1526.0006184 magnetization
augmentation part 268.3374011 magnetization
Broyden mixing:
rms(total) = 0.21126E+02 rms(broyden)= 0.21121E+02
rms(prec ) = 0.38101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3334
0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -649195.93725603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.51646188
PAW double counting = 176220.40187473 -174500.61063610
entropy T*S EENTRO = 0.09612618
eigenvalues EBANDS = -23826.76860679
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2176.11020940 eV
energy without entropy = -2176.20633558 energy(sigma->0) = -2176.14225146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2195: real time 0.2194
SETDIJ: cpu time 0.1315: real time 0.1315
EDDAV: cpu time 160.6910: real time 160.7503
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.8827: real time 0.9062
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 161.9402: real time 162.0230
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.8122634E+03 (-0.8732148E+03)
number of electron 1526.0007356 magnetization
augmentation part 274.7191497 magnetization
Broyden mixing:
rms(total) = 0.14255E+02 rms(broyden)= 0.14251E+02
rms(prec ) = 0.23567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
1.3616 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -643444.79514699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.17408609
PAW double counting = 178424.67775813 -176716.60853764
entropy T*S EENTRO = 0.00618258
eigenvalues EBANDS = -28751.49300591
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1363.84683702 eV
energy without entropy = -1363.85301960 energy(sigma->0) = -1363.84889788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2208: real time 0.2208
SETDIJ: cpu time 0.0894: real time 0.0893
EDDAV: cpu time 159.1467: real time 159.2072
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7257: real time 0.7353
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 160.2017: real time 160.2718
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.1170480E+03 (-0.3085367E+03)
number of electron 1526.0005329 magnetization
augmentation part 272.6588881 magnetization
Broyden mixing:
rms(total) = 0.76350E+01 rms(broyden)= 0.76216E+01
rms(prec ) = 0.12123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8354
1.9699 0.4410 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -643651.92655507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.35338124
PAW double counting = 193150.33000725 -191489.13569387
entropy T*S EENTRO = 0.05593066
eigenvalues EBANDS = -28368.66770947
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1246.79881254 eV
energy without entropy = -1246.85474320 energy(sigma->0) = -1246.81745609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2175
SETDIJ: cpu time 0.0848: real time 0.0848
EDDAV: cpu time 171.4275: real time 171.5047
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6949: real time 0.7035
MIXING: cpu time 0.0114: real time 0.0114
--------------------------------------------
LOOP: cpu time 172.4423: real time 172.5281
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.2595759E+04 (-0.1440721E+04)
number of electron 1526.0008646 magnetization
augmentation part 291.6459134 magnetization
Broyden mixing:
rms(total) = 0.26873E+02 rms(broyden)= 0.26867E+02
rms(prec ) = 0.58966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.0743 0.4636 0.0948 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644092.47045652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.78153449
PAW double counting = 201728.99710949 -200107.37125971
entropy T*S EENTRO = 0.01091517
eigenvalues EBANDS = -30473.69712515
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3842.55745549 eV
energy without entropy = -3842.56837066 energy(sigma->0) = -3842.56109388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2407: real time 0.2406
SETDIJ: cpu time 0.1012: real time 0.1012
EDDAV: cpu time 160.1043: real time 160.1820
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7380: real time 0.7473
MIXING: cpu time 0.0117: real time 0.0117
--------------------------------------------
LOOP: cpu time 161.2015: real time 161.2885
eigenvalue-minimisations : 9784
total energy-change (2. order) : 0.2676351E+04 (-0.3986580E+03)
number of electron 1526.0005400 magnetization
augmentation part 274.9218454 magnetization
Broyden mixing:
rms(total) = 0.83599E+01 rms(broyden)= 0.83435E+01
rms(prec ) = 0.13859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
2.0014 0.4802 0.2536 0.0966 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644409.82410410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.56106537
PAW double counting = 206310.71694025 -204691.89198031
entropy T*S EENTRO = 0.00033902
eigenvalues EBANDS = -27476.96010849
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1166.20602154 eV
energy without entropy = -1166.20636056 energy(sigma->0) = -1166.20613455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2060: real time 0.2060
SETDIJ: cpu time 0.0781: real time 0.0781
EDDAV: cpu time 170.2408: real time 170.3080
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8777: real time 0.8878
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 171.4217: real time 171.4989
eigenvalue-minimisations : 10336
total energy-change (2. order) : 0.5006523E+02 (-0.1438472E+03)
number of electron 1526.0004678 magnetization
augmentation part 269.7969913 magnetization
Broyden mixing:
rms(total) = 0.47667E+01 rms(broyden)= 0.47573E+01
rms(prec ) = 0.55911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
1.9216 0.4595 0.4595 0.2063 0.0972 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644134.55218864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.91955804
PAW double counting = 204521.37334784 -202904.48541623
entropy T*S EENTRO = 0.01064953
eigenvalues EBANDS = -27700.59857287
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1116.14079561 eV
energy without entropy = -1116.15144514 energy(sigma->0) = -1116.14434545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2327: real time 0.2326
SETDIJ: cpu time 0.2199: real time 0.2199
EDDAV: cpu time 164.3389: real time 164.4244
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.9495: real time 0.9586
MIXING: cpu time 0.0138: real time 0.0137
--------------------------------------------
LOOP: cpu time 165.7615: real time 165.8561
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.1628329E+02 (-0.3958949E+02)
number of electron 1526.0004777 magnetization
augmentation part 270.2097904 magnetization
Broyden mixing:
rms(total) = 0.45676E+01 rms(broyden)= 0.45653E+01
rms(prec ) = 0.50270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5010
1.7947 0.5096 0.5096 0.3054 0.2061 0.0969 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -643996.34914446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7141.02567705
PAW double counting = 202364.68786949 -200757.67226895
entropy T*S EENTRO = -0.05493518
eigenvalues EBANDS = -27842.25311310
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.42408843 eV
energy without entropy = -1132.36915325 energy(sigma->0) = -1132.40577670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1963: real time 0.1962
SETDIJ: cpu time 0.0896: real time 0.0897
EDDAV: cpu time 160.8162: real time 160.8802
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.0321: real time 1.0410
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 162.1521: real time 162.2249
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.3709585E+01 (-0.4921996E+01)
number of electron 1526.0004676 magnetization
augmentation part 270.1873793 magnetization
Broyden mixing:
rms(total) = 0.40730E+01 rms(broyden)= 0.40712E+01
rms(prec ) = 0.46742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
1.7459 0.5385 0.5385 0.3251 0.2387 0.0972 0.0850 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644103.88332892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.20770672
PAW double counting = 199668.55112781 -198068.55120844
entropy T*S EENTRO = -0.03233972
eigenvalues EBANDS = -27721.19828807
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.71450390 eV
energy without entropy = -1128.68216418 energy(sigma->0) = -1128.70372399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1884: real time 0.1884
SETDIJ: cpu time 0.0759: real time 0.0759
EDDAV: cpu time 162.4712: real time 162.5665
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.7224: real time 0.7338
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 163.4792: real time 163.5859
eigenvalue-minimisations : 9744
total energy-change (2. order) : 0.3901428E+01 (-0.1395358E+01)
number of electron 1526.0004639 magnetization
augmentation part 270.4225970 magnetization
Broyden mixing:
rms(total) = 0.36901E+01 rms(broyden)= 0.36890E+01
rms(prec ) = 0.38353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4146
1.7474 0.5378 0.5378 0.3254 0.2385 0.0850 0.0972 0.1483 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644109.16015420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.18357997
PAW double counting = 198247.35585140 -196650.02441257
entropy T*S EENTRO = 0.05821256
eigenvalues EBANDS = -27708.41798009
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.81307621 eV
energy without entropy = -1124.87128876 energy(sigma->0) = -1124.83248039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2025: real time 0.2025
SETDIJ: cpu time 0.0789: real time 0.0789
EDDAV: cpu time 161.7066: real time 161.7653
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6850: real time 0.6950
MIXING: cpu time 0.0182: real time 0.0182
--------------------------------------------
LOOP: cpu time 162.6967: real time 162.7655
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4438887E-01 (-0.1013443E+00)
number of electron 1526.0004645 magnetization
augmentation part 270.4712851 magnetization
Broyden mixing:
rms(total) = 0.36849E+01 rms(broyden)= 0.36849E+01
rms(prec ) = 0.38306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4120
1.7608 0.5573 0.5573 0.2357 0.3141 0.2260 0.0847 0.0970 0.1437 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644110.30254930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.16395429
PAW double counting = 198173.93685558 -196576.77574642
entropy T*S EENTRO = 0.05510271
eigenvalues EBANDS = -27707.03813093
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.76868734 eV
energy without entropy = -1124.82379005 energy(sigma->0) = -1124.78705491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3976: real time 0.3975
SETDIJ: cpu time 0.0753: real time 0.0753
EDDAV: cpu time 160.1076: real time 160.1680
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6849: real time 0.7001
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 161.2864: real time 161.3619
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.7148064E-01 (-0.1534365E-01)
number of electron 1526.0004648 magnetization
augmentation part 270.4770808 magnetization
Broyden mixing:
rms(total) = 0.37306E+01 rms(broyden)= 0.37306E+01
rms(prec ) = 0.38754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
1.7794 0.6705 0.5745 0.5745 0.3173 0.2341 0.2341 0.2565 0.0848 0.0971
0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644098.64997307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.13315520
PAW double counting = 198382.32768122 -196785.31911744
entropy T*S EENTRO = 0.05424455
eigenvalues EBANDS = -27718.57798516
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.84016798 eV
energy without entropy = -1124.89441252 energy(sigma->0) = -1124.85824949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1992: real time 0.1992
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 148.6259: real time 148.6864
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7204: real time 0.7318
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 149.6509: real time 149.7228
eigenvalue-minimisations : 9360
total energy-change (2. order) :-0.9945751E+00 (-0.6206398E-01)
number of electron 1526.0004647 magnetization
augmentation part 270.4618202 magnetization
Broyden mixing:
rms(total) = 0.39429E+01 rms(broyden)= 0.39429E+01
rms(prec ) = 0.40964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
1.6334 1.2831 1.2831 0.5442 0.5442 0.2874 0.2874 0.2700 0.2700 0.0848
0.0971 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644078.86977592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.53765623
PAW double counting = 199156.11404191 -197557.99253963
entropy T*S EENTRO = 0.05899672
eigenvalues EBANDS = -27740.87494914
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1125.83474311 eV
energy without entropy = -1125.89373983 energy(sigma->0) = -1125.85440868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2077: real time 0.2077
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 134.9607: real time 135.0210
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6921: real time 0.7020
MIXING: cpu time 0.0201: real time 0.0201
--------------------------------------------
LOOP: cpu time 135.9696: real time 136.0397
eigenvalue-minimisations : 8384
total energy-change (2. order) : 0.2130254E+01 (-0.1019568E+01)
number of electron 1526.0004629 magnetization
augmentation part 270.9642458 magnetization
Broyden mixing:
rms(total) = 0.27459E+01 rms(broyden)= 0.27458E+01
rms(prec ) = 0.29912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
1.6973 1.6973 1.5606 0.5903 0.5903 0.3398 0.3398 0.3169 0.0848 0.0971
0.2458 0.2458 0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644221.85505912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.45784045
PAW double counting = 192184.83375106 -190599.26869868
entropy T*S EENTRO = 0.06674619
eigenvalues EBANDS = -27579.13089536
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1123.70448873 eV
energy without entropy = -1123.77123492 energy(sigma->0) = -1123.72673746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.4066: real time 0.4065
SETDIJ: cpu time 0.0709: real time 0.0709
EDDAV: cpu time 156.7566: real time 156.8366
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7225: real time 0.7314
MIXING: cpu time 0.0258: real time 0.0258
--------------------------------------------
LOOP: cpu time 157.9889: real time 158.0777
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.3673006E+00 (-0.1844701E+01)
number of electron 1526.0004602 magnetization
augmentation part 271.6006544 magnetization
Broyden mixing:
rms(total) = 0.30579E+01 rms(broyden)= 0.30572E+01
rms(prec ) = 0.32296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5882
1.6843 1.6843 1.6403 0.5587 0.5587 0.3893 0.3893 0.3459 0.2427 0.2427
0.0848 0.0971 0.1647 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644440.45370372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7128.38863843
PAW double counting = 185742.83274970 -184175.35689479
entropy T*S EENTRO = -0.00337785
eigenvalues EBANDS = -27337.67102787
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.07178938 eV
energy without entropy = -1124.06841152 energy(sigma->0) = -1124.07066342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.4001: real time 0.4000
SETDIJ: cpu time 0.0735: real time 0.0735
EDDAV: cpu time 147.7076: real time 147.7729
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7344: real time 0.7486
MIXING: cpu time 0.0229: real time 0.0229
--------------------------------------------
LOOP: cpu time 148.9448: real time 149.0241
eigenvalue-minimisations : 8592
total energy-change (2. order) : 0.1952963E+01 (-0.4710285E+00)
number of electron 1526.0004636 magnetization
augmentation part 271.3860585 magnetization
Broyden mixing:
rms(total) = 0.27491E+01 rms(broyden)= 0.27484E+01
rms(prec ) = 0.28286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
1.6808 1.6808 1.7495 0.7218 0.7218 0.4555 0.4555 0.0848 0.0971 0.2540
0.2540 0.2689 0.2689 0.1612 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644431.78497329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7128.90243178
PAW double counting = 186553.51209050 -184985.52114751
entropy T*S EENTRO = 0.02619542
eigenvalues EBANDS = -27345.44525018
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.11882656 eV
energy without entropy = -1122.14502198 energy(sigma->0) = -1122.12755837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2313: real time 0.2312
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 150.9260: real time 150.9896
DOS: cpu time 0.0056: real time 0.0055
CHARGE: cpu time 0.7055: real time 0.7150
MIXING: cpu time 0.0255: real time 0.0255
--------------------------------------------
LOOP: cpu time 151.9769: real time 152.0498
eigenvalue-minimisations : 8872
total energy-change (2. order) :-0.2528316E+01 (-0.6020734E+00)
number of electron 1526.0004616 magnetization
augmentation part 271.8245275 magnetization
Broyden mixing:
rms(total) = 0.32836E+01 rms(broyden)= 0.32824E+01
rms(prec ) = 0.34933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
1.7536 1.5735 1.5735 0.8921 0.8921 0.5280 0.5280 0.3071 0.3071 0.0848
0.0971 0.2716 0.2716 0.2437 0.1614 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644561.16121323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.94832365
PAW double counting = 184099.13397614 -182542.88618776
entropy T*S EENTRO = -0.01842704
eigenvalues EBANDS = -27203.85544139
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1124.64714290 eV
energy without entropy = -1124.62871586 energy(sigma->0) = -1124.64100056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2389: real time 0.2389
SETDIJ: cpu time 0.1540: real time 0.1540
EDDAV: cpu time 148.3021: real time 148.3627
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7426: real time 0.7511
MIXING: cpu time 0.0248: real time 0.0248
--------------------------------------------
LOOP: cpu time 149.4680: real time 149.5370
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.2058270E+01 (-0.1416173E+00)
number of electron 1526.0004628 magnetization
augmentation part 271.7822224 magnetization
Broyden mixing:
rms(total) = 0.29646E+01 rms(broyden)= 0.29645E+01
rms(prec ) = 0.31402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.4982 1.4982 1.8960 1.6101 0.8103 0.5797 0.5797 0.3561 0.3561 0.0848
0.0971 0.2596 0.2596 0.2471 0.2399 0.1608 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644570.27443077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.77468933
PAW double counting = 184219.44131740 -182664.86415202
entropy T*S EENTRO = -0.02177015
eigenvalues EBANDS = -27190.83635362
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.58887311 eV
energy without entropy = -1122.56710296 energy(sigma->0) = -1122.58161639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2119: real time 0.2119
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 153.9355: real time 153.9923
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7130: real time 0.7218
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 154.9682: real time 155.0337
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.1601373E+01 (-0.1832248E+00)
number of electron 1526.0004659 magnetization
augmentation part 271.8617361 magnetization
Broyden mixing:
rms(total) = 0.25683E+01 rms(broyden)= 0.25679E+01
rms(prec ) = 0.26666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.3259 1.5512 1.5512 1.4771 0.8283 0.6281 0.6281 0.4000 0.4000 0.0848
0.0971 0.2645 0.2645 0.2743 0.2364 0.2364 0.1601 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644577.81367074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.51652605
PAW double counting = 184123.91770275 -182571.56865557
entropy T*S EENTRO = -0.00509473
eigenvalues EBANDS = -27179.22613477
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1120.98750029 eV
energy without entropy = -1120.98240556 energy(sigma->0) = -1120.98580205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2077: real time 0.2077
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 158.0886: real time 158.1557
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.9171: real time 0.9254
MIXING: cpu time 0.0290: real time 0.0290
--------------------------------------------
LOOP: cpu time 159.3358: real time 159.4111
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.1066935E+01 (-0.1046796E+00)
number of electron 1526.0004662 magnetization
augmentation part 271.6380994 magnetization
Broyden mixing:
rms(total) = 0.22751E+01 rms(broyden)= 0.22747E+01
rms(prec ) = 0.23269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
2.5943 1.5499 1.5499 1.4245 0.9035 0.7423 0.7423 0.4852 0.4852 0.0848
0.0971 0.3107 0.3107 0.2789 0.2662 0.2662 0.2145 0.1604 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644602.82069712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.59911202
PAW double counting = 184294.03859535 -182741.91739723
entropy T*S EENTRO = 0.02623952
eigenvalues EBANDS = -27153.03824461
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1119.92056535 eV
energy without entropy = -1119.94680487 energy(sigma->0) = -1119.92931186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2536: real time 0.2536
SETDIJ: cpu time 0.1073: real time 0.1073
EDDAV: cpu time 158.0617: real time 158.1256
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.7520: real time 0.7638
MIXING: cpu time 0.0342: real time 0.0342
--------------------------------------------
LOOP: cpu time 159.2158: real time 159.2915
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.3345578E+00 (-0.3400564E-01)
number of electron 1526.0004665 magnetization
augmentation part 271.7473876 magnetization
Broyden mixing:
rms(total) = 0.21482E+01 rms(broyden)= 0.21482E+01
rms(prec ) = 0.21797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.7525 1.6389 1.6389 1.6605 1.0806 1.0806 0.5358 0.5358 0.5239 0.3837
0.3837 0.0848 0.0971 0.2726 0.2726 0.2684 0.2684 0.2145 0.1603 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644601.16164386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.20921630
PAW double counting = 184208.42229691 -182657.74501903
entropy T*S EENTRO = 0.00671686
eigenvalues EBANDS = -27152.50940148
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1119.58600758 eV
energy without entropy = -1119.59272444 energy(sigma->0) = -1119.58824654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2748: real time 0.2747
SETDIJ: cpu time 0.0782: real time 0.0781
EDDAV: cpu time 153.8343: real time 153.8988
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.7532: real time 0.7619
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 154.9745: real time 155.0475
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.5606208E+00 (-0.4533632E-01)
number of electron 1526.0004668 magnetization
augmentation part 271.6723015 magnetization
Broyden mixing:
rms(total) = 0.17980E+01 rms(broyden)= 0.17980E+01
rms(prec ) = 0.18252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.7605 2.1997 1.6751 1.6751 1.1162 1.1162 0.5627 0.5627 0.4904 0.4279
0.4279 0.0848 0.0971 0.3220 0.2814 0.2814 0.2661 0.2661 0.2147 0.1603
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644636.43025765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.31733002
PAW double counting = 184456.58547432 -182905.56215848
entropy T*S EENTRO = 0.01309843
eigenvalues EBANDS = -27117.14070018
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1119.02538681 eV
energy without entropy = -1119.03848524 energy(sigma->0) = -1119.02975295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2131: real time 0.2131
SETDIJ: cpu time 0.0845: real time 0.0845
EDDAV: cpu time 162.8017: real time 162.8656
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.8687: real time 0.8812
MIXING: cpu time 0.0502: real time 0.0502
--------------------------------------------
LOOP: cpu time 164.0247: real time 164.1011
eigenvalue-minimisations : 9632
total energy-change (2. order) : 0.2890629E+00 (-0.2436833E-01)
number of electron 1526.0004666 magnetization
augmentation part 271.6890873 magnetization
Broyden mixing:
rms(total) = 0.15757E+01 rms(broyden)= 0.15757E+01
rms(prec ) = 0.16081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7300
2.6761 2.6761 1.7015 1.7015 1.1107 1.1107 0.5833 0.5833 0.5316 0.4686
0.4686 0.0848 0.0971 0.3028 0.3028 0.3128 0.2720 0.2720 0.2636 0.2147
0.1603 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644653.37366105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.26684404
PAW double counting = 184390.63661663 -182839.82242404
entropy T*S EENTRO = 0.02231193
eigenvalues EBANDS = -27099.65783816
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.73632393 eV
energy without entropy = -1118.75863586 energy(sigma->0) = -1118.74376124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1959: real time 0.1959
SETDIJ: cpu time 0.0885: real time 0.0885
EDDAV: cpu time 152.0859: real time 152.1488
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7635: real time 0.7728
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 153.1741: real time 153.2462
eigenvalue-minimisations : 8944
total energy-change (2. order) : 0.2256848E+00 (-0.1407616E-01)
number of electron 1526.0004669 magnetization
augmentation part 271.7314212 magnetization
Broyden mixing:
rms(total) = 0.13740E+01 rms(broyden)= 0.13740E+01
rms(prec ) = 0.14084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7428
3.1969 2.6234 1.7168 1.7168 1.1012 1.1012 0.6541 0.6541 0.5111 0.5111
0.5010 0.3630 0.3630 0.0848 0.0971 0.2739 0.2739 0.2868 0.2571 0.2571
0.2147 0.1603 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644662.68332896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.08025408
PAW double counting = 184363.63363080 -182813.36692674
entropy T*S EENTRO = 0.02234168
eigenvalues EBANDS = -27089.38843675
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.51063916 eV
energy without entropy = -1118.53298085 energy(sigma->0) = -1118.51808639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2265: real time 0.2264
SETDIJ: cpu time 0.1814: real time 0.1814
EDDAV: cpu time 151.8472: real time 151.9279
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6625: real time 0.6727
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 152.9577: real time 153.0486
eigenvalue-minimisations : 8800
total energy-change (2. order) : 0.2332864E+00 (-0.1158947E-01)
number of electron 1526.0004671 magnetization
augmentation part 271.7631719 magnetization
Broyden mixing:
rms(total) = 0.11519E+01 rms(broyden)= 0.11519E+01
rms(prec ) = 0.11775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7783
4.1179 2.5046 1.7184 1.7184 1.1057 1.1057 0.8431 0.8431 0.5359 0.5359
0.4532 0.4073 0.4073 0.0848 0.0971 0.3162 0.2824 0.2824 0.2678 0.2678
0.2445 0.2146 0.1643 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644673.64518632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.84287058
PAW double counting = 184356.72615792 -182807.22337452
entropy T*S EENTRO = 0.01814579
eigenvalues EBANDS = -27077.18779289
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.27735272 eV
energy without entropy = -1118.29549851 energy(sigma->0) = -1118.28340132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.4907: real time 0.4906
SETDIJ: cpu time 0.1996: real time 0.1996
EDDAV: cpu time 149.4505: real time 149.5390
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.8171: real time 0.8264
MIXING: cpu time 0.0309: real time 0.0309
--------------------------------------------
LOOP: cpu time 150.9945: real time 151.0922
eigenvalue-minimisations : 8768
total energy-change (2. order) : 0.2345732E+00 (-0.1693671E-01)
number of electron 1526.0004675 magnetization
augmentation part 271.8076502 magnetization
Broyden mixing:
rms(total) = 0.86594E+00 rms(broyden)= 0.86594E+00
rms(prec ) = 0.88665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
4.5600 2.5172 1.6996 1.6996 1.2681 1.2681 0.9499 0.9499 0.5444 0.5444
0.5097 0.4380 0.4380 0.0848 0.0971 0.3472 0.2805 0.2805 0.1603 0.1643
0.2790 0.2790 0.2820 0.2147 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644687.45620722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.55564212
PAW double counting = 184329.60301104 -182781.16188734
entropy T*S EENTRO = 0.01383193
eigenvalues EBANDS = -27061.78899681
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.04277955 eV
energy without entropy = -1118.05661148 energy(sigma->0) = -1118.04739019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2045: real time 0.2044
SETDIJ: cpu time 0.2959: real time 0.2960
EDDAV: cpu time 159.0126: real time 159.0882
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.7363: real time 0.7445
MIXING: cpu time 0.0341: real time 0.0341
--------------------------------------------
LOOP: cpu time 160.2916: real time 160.3755
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.1477269E+00 (-0.1431864E-01)
number of electron 1526.0004678 magnetization
augmentation part 271.8303236 magnetization
Broyden mixing:
rms(total) = 0.62305E+00 rms(broyden)= 0.62305E+00
rms(prec ) = 0.64585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
4.7890 2.5215 1.6758 1.6758 1.4423 1.4423 0.9676 0.9676 0.5509 0.5509
0.4664 0.4664 0.5076 0.0848 0.0971 0.3653 0.3653 0.2788 0.2788 0.2870
0.2676 0.2676 0.1603 0.1643 0.2146 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644699.02170459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.42650104
PAW double counting = 184383.88550907 -182836.05793823
entropy T*S EENTRO = 0.01445486
eigenvalues EBANDS = -27049.33370157
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.89505270 eV
energy without entropy = -1117.90950756 energy(sigma->0) = -1117.89987098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2736: real time 0.2735
SETDIJ: cpu time 0.0894: real time 0.0894
EDDAV: cpu time 155.0062: real time 155.0646
DOS: cpu time 0.0092: real time 0.0092
CHARGE: cpu time 0.7243: real time 0.7330
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 156.1425: real time 156.2094
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.8484859E-01 (-0.7510842E-02)
number of electron 1526.0004682 magnetization
augmentation part 271.8302745 magnetization
Broyden mixing:
rms(total) = 0.44098E+00 rms(broyden)= 0.44098E+00
rms(prec ) = 0.45442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
4.8428 2.5457 1.6669 1.6669 1.4729 1.4729 0.9924 0.9924 0.5630 0.5630
0.4932 0.4932 0.4886 0.0848 0.0971 0.3738 0.3738 0.1603 0.1643 0.2834
0.2834 0.2910 0.2910 0.2691 0.2691 0.2148 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644710.73256921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.37110230
PAW double counting = 184443.88122844 -182896.38068672
entropy T*S EENTRO = 0.01037836
eigenvalues EBANDS = -27037.15148399
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.81020411 eV
energy without entropy = -1117.82058247 energy(sigma->0) = -1117.81366356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3561: real time 0.3561
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 162.4834: real time 162.5431
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.0269: real time 1.0351
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 164.0083: real time 164.0763
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.2889674E-01 (-0.2101445E-02)
number of electron 1526.0004683 magnetization
augmentation part 271.8263429 magnetization
Broyden mixing:
rms(total) = 0.35782E+00 rms(broyden)= 0.35781E+00
rms(prec ) = 0.36735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
4.4570 2.7100 1.6472 1.6472 1.4903 1.4903 1.0885 1.0885 0.7686 0.7686
0.5392 0.5392 0.4970 0.4280 0.4280 0.0848 0.0971 0.3294 0.3294 0.2793
0.2793 0.1603 0.1643 0.2663 0.2663 0.2604 0.2146 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644714.67659993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.38765486
PAW double counting = 184502.82634050 -182955.35502769
entropy T*S EENTRO = 0.00891110
eigenvalues EBANDS = -27033.16441294
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.78130737 eV
energy without entropy = -1117.79021848 energy(sigma->0) = -1117.78427774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2537: real time 0.2536
SETDIJ: cpu time 0.1395: real time 0.1395
EDDAV: cpu time 158.1468: real time 158.2272
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7162: real time 0.7242
MIXING: cpu time 0.0388: real time 0.0388
--------------------------------------------
LOOP: cpu time 159.3017: real time 159.3900
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.8300764E-02 (-0.6835281E-03)
number of electron 1526.0004683 magnetization
augmentation part 271.8211813 magnetization
Broyden mixing:
rms(total) = 0.32400E+00 rms(broyden)= 0.32400E+00
rms(prec ) = 0.33463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8455
3.6378 3.6378 2.0458 2.0458 1.6386 1.6386 1.2126 1.2126 0.7559 0.7559
0.5441 0.5441 0.6243 0.4455 0.4455 0.0848 0.0971 0.3764 0.3764 0.2799
0.2799 0.1603 0.1643 0.2881 0.2692 0.2692 0.2147 0.2438 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644715.76751269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.45204384
PAW double counting = 184565.66287383 -183018.05854673
entropy T*S EENTRO = 0.00947831
eigenvalues EBANDS = -27032.26316989
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.77300661 eV
energy without entropy = -1117.78248492 energy(sigma->0) = -1117.77616604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3113: real time 0.3113
SETDIJ: cpu time 0.0773: real time 0.0773
EDDAV: cpu time 152.9679: real time 153.0941
DOS: cpu time 0.0069: real time 0.0069
CHARGE: cpu time 0.7859: real time 0.7949
MIXING: cpu time 0.0403: real time 0.0403
--------------------------------------------
LOOP: cpu time 154.1903: real time 154.3255
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.7924547E-02 (-0.1156642E-02)
number of electron 1526.0004684 magnetization
augmentation part 271.8162697 magnetization
Broyden mixing:
rms(total) = 0.27263E+00 rms(broyden)= 0.27262E+00
rms(prec ) = 0.28533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
5.7923 3.3940 2.0136 2.0136 1.6649 1.6649 1.1318 1.1318 1.0188 0.6813
0.6813 0.5455 0.5455 0.4522 0.4522 0.4137 0.4137 0.0848 0.0971 0.3488
0.2802 0.2802 0.1603 0.1643 0.2706 0.2706 0.2832 0.2147 0.2390 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644726.66690486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.42003028
PAW double counting = 184523.86125358 -182976.40285503
entropy T*S EENTRO = 0.01084439
eigenvalues EBANDS = -27021.17927714
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.76508206 eV
energy without entropy = -1117.77592645 energy(sigma->0) = -1117.76869686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2072: real time 0.2072
SETDIJ: cpu time 0.0859: real time 0.0859
EDDAV: cpu time 144.1329: real time 144.2219
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7006: real time 0.7096
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 145.1715: real time 145.2694
eigenvalue-minimisations : 8416
total energy-change (2. order) : 0.3244029E-01 (-0.8754631E-02)
number of electron 1526.0004687 magnetization
augmentation part 271.8231630 magnetization
Broyden mixing:
rms(total) = 0.55014E-01 rms(broyden)= 0.54984E-01
rms(prec ) = 0.64565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8874
5.7011 3.5836 2.0652 2.0652 1.6669 1.6669 1.0760 1.0760 1.0513 0.7155
0.7155 0.5462 0.5462 0.4707 0.4707 0.4290 0.4290 0.0848 0.0971 0.3650
0.1603 0.1643 0.2800 0.2800 0.2929 0.2929 0.2672 0.2672 0.2147 0.2392
0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644742.06076500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.37527437
PAW double counting = 184600.33113329 -183053.21975382
entropy T*S EENTRO = 0.00830827
eigenvalues EBANDS = -27005.35866560
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73264177 eV
energy without entropy = -1117.74095004 energy(sigma->0) = -1117.73541119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2122: real time 0.2121
SETDIJ: cpu time 0.0764: real time 0.0764
EDDAV: cpu time 166.3378: real time 166.4082
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 0.8103: real time 0.8198
MIXING: cpu time 0.0595: real time 0.0595
--------------------------------------------
LOOP: cpu time 167.5043: real time 167.5842
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.7477358E-03 (-0.1045540E-02)
number of electron 1526.0004688 magnetization
augmentation part 271.8215121 magnetization
Broyden mixing:
rms(total) = 0.32802E-01 rms(broyden)= 0.32791E-01
rms(prec ) = 0.39753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
4.5829 4.5829 2.3013 2.1324 1.6687 1.6687 1.0892 1.0892 0.8379 0.8379
0.6546 0.6546 0.5451 0.5451 0.5957 0.4416 0.4416 0.0848 0.0971 0.3655
0.3655 0.1603 0.1643 0.2801 0.2801 0.3142 0.2702 0.2702 0.2760 0.2147
0.2385 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644743.92701339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.39176149
PAW double counting = 184628.83648890 -183081.70921930
entropy T*S EENTRO = 0.00767544
eigenvalues EBANDS = -27003.52341390
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73189404 eV
energy without entropy = -1117.73956948 energy(sigma->0) = -1117.73445252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.5680: real time 0.5679
SETDIJ: cpu time 0.0920: real time 0.0920
EDDAV: cpu time 158.9771: real time 159.0748
DOS: cpu time 0.0490: real time 0.0490
CHARGE: cpu time 0.7591: real time 0.7612
MIXING: cpu time 0.0469: real time 0.0469
--------------------------------------------
LOOP: cpu time 160.4928: real time 160.5924
eigenvalue-minimisations : 9320
total energy-change (2. order) :-0.1276589E-03 (-0.1048505E-03)
number of electron 1526.0004688 magnetization
augmentation part 271.8189111 magnetization
Broyden mixing:
rms(total) = 0.38491E-01 rms(broyden)= 0.38489E-01
rms(prec ) = 0.44179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9090
4.9648 4.9648 2.2447 2.2447 1.6688 1.6688 1.1656 1.1656 0.9305 0.9305
0.8630 0.5452 0.5452 0.6075 0.6075 0.4475 0.4475 0.0848 0.0971 0.3936
0.3936 0.3521 0.1603 0.1643 0.2801 0.2801 0.2701 0.2701 0.2849 0.2717
0.2147 0.2385 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644744.75484266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.41552508
PAW double counting = 184644.23729104 -183097.06567996
entropy T*S EENTRO = 0.00738592
eigenvalues EBANDS = -27002.76352784
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73202169 eV
energy without entropy = -1117.73940762 energy(sigma->0) = -1117.73448367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2050: real time 0.2050
SETDIJ: cpu time 0.1010: real time 0.1010
EDDAV: cpu time 147.5077: real time 147.5907
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.7446: real time 0.7676
MIXING: cpu time 0.0902: real time 0.0901
--------------------------------------------
LOOP: cpu time 148.6565: real time 148.7625
eigenvalue-minimisations : 8888
total energy-change (2. order) : 0.1043042E-03 (-0.7334845E-04)
number of electron 1526.0004688 magnetization
augmentation part 271.8162670 magnetization
Broyden mixing:
rms(total) = 0.29683E-01 rms(broyden)= 0.29682E-01
rms(prec ) = 0.35971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
5.3970 5.0196 2.2708 2.2708 1.6675 1.6675 1.1819 1.1819 1.0754 1.0090
1.0090 0.5457 0.5457 0.5791 0.5791 0.4430 0.4430 0.4597 0.0848 0.0971
0.4019 0.4019 0.1603 0.1643 0.2801 0.2801 0.2988 0.2885 0.2693 0.2693
0.2147 0.2286 0.2372 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644747.46437586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.42569885
PAW double counting = 184653.34322066 -183106.15659980
entropy T*S EENTRO = 0.00755895
eigenvalues EBANDS = -27000.07924692
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73191739 eV
energy without entropy = -1117.73947634 energy(sigma->0) = -1117.73443704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.3996: real time 0.3995
SETDIJ: cpu time 0.2019: real time 0.2020
EDDAV: cpu time 128.5490: real time 128.6555
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8112: real time 0.8318
MIXING: cpu time 0.0953: real time 0.0953
--------------------------------------------
LOOP: cpu time 130.0628: real time 130.1900
eigenvalue-minimisations : 8704
total energy-change (2. order) : 0.2923486E-03 (-0.1811502E-03)
number of electron 1526.0004688 magnetization
augmentation part 271.8184970 magnetization
Broyden mixing:
rms(total) = 0.13543E-01 rms(broyden)= 0.13540E-01
rms(prec ) = 0.18773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
6.1378 4.2535 2.3656 2.3656 1.6678 1.6678 1.1777 1.1777 1.0474 1.0474
1.0247 0.7104 0.5458 0.5458 0.5308 0.5308 0.4380 0.4380 0.0848 0.0971
0.4048 0.4048 0.1603 0.1643 0.2801 0.2801 0.3086 0.3086 0.2700 0.2700
0.2758 0.2147 0.2400 0.2295 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644751.04609269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.41126946
PAW double counting = 184656.32878339 -183109.20836972
entropy T*S EENTRO = 0.00708810
eigenvalues EBANDS = -26996.41613031
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73162504 eV
energy without entropy = -1117.73871314 energy(sigma->0) = -1117.73398774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2871: real time 0.2870
SETDIJ: cpu time 0.1015: real time 0.1015
EDDAV: cpu time 115.7924: real time 115.8621
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5987: real time 0.6042
MIXING: cpu time 0.0483: real time 0.0483
--------------------------------------------
LOOP: cpu time 116.8316: real time 116.9068
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.7187211E-04 (-0.4977923E-04)
number of electron 1526.0004689 magnetization
augmentation part 271.8218378 magnetization
Broyden mixing:
rms(total) = 0.17046E-01 rms(broyden)= 0.17044E-01
rms(prec ) = 0.18718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
6.2253 4.0701 2.4806 2.4806 1.6682 1.6682 1.2638 1.2638 1.0822 1.0822
0.8427 0.8427 0.5459 0.5459 0.5325 0.5325 0.4503 0.4503 0.0848 0.0971
0.4172 0.4172 0.3606 0.3606 0.1603 0.1643 0.2801 0.2801 0.2696 0.2696
0.2815 0.2815 0.2147 0.2390 0.2292 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644752.41130497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.39644116
PAW double counting = 184649.80440640 -183102.74126522
entropy T*S EENTRO = 0.00656110
eigenvalues EBANDS = -26994.97836210
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73169691 eV
energy without entropy = -1117.73825801 energy(sigma->0) = -1117.73388395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1566: real time 0.1565
SETDIJ: cpu time 0.0543: real time 0.0543
EDDAV: cpu time 93.9866: real time 94.0556
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5920: real time 0.5993
MIXING: cpu time 0.0513: real time 0.0513
--------------------------------------------
LOOP: cpu time 94.8451: real time 94.9213
eigenvalue-minimisations : 7600
total energy-change (2. order) :-0.4484443E-04 (-0.7050424E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8223838 magnetization
Broyden mixing:
rms(total) = 0.15470E-01 rms(broyden)= 0.15469E-01
rms(prec ) = 0.16555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
6.4446 3.9616 2.7545 2.7545 1.6683 1.6683 1.3454 1.3454 1.1744 1.1744
0.9141 0.9141 0.6398 0.6398 0.5456 0.5456 0.4897 0.4897 0.4427 0.4427
0.0848 0.0971 0.3808 0.3808 0.1603 0.1643 0.2801 0.2801 0.2983 0.2983
0.2697 0.2697 0.2745 0.2147 0.2390 0.2284 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644753.18176257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.39312639
PAW double counting = 184644.78522229 -183097.73536689
entropy T*S EENTRO = 0.00634489
eigenvalues EBANDS = -26994.19113259
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73174176 eV
energy without entropy = -1117.73808665 energy(sigma->0) = -1117.73385672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1742: real time 0.1742
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 88.5242: real time 88.6050
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6670: real time 0.6727
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 89.4730: real time 89.5595
eigenvalue-minimisations : 6680
total energy-change (2. order) :-0.9836836E-04 (-0.5218765E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8231183 magnetization
Broyden mixing:
rms(total) = 0.13100E-01 rms(broyden)= 0.13100E-01
rms(prec ) = 0.13664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
6.5705 3.4598 3.1008 3.1008 1.6686 1.6686 1.3283 1.3283 1.1894 1.1894
0.9769 0.9769 0.7429 0.7429 0.5457 0.5457 0.5347 0.5347 0.4407 0.4407
0.0848 0.0971 0.4029 0.4029 0.1603 0.1643 0.2801 0.2801 0.3313 0.3313
0.2698 0.2698 0.2821 0.2738 0.2147 0.2391 0.2287 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644754.43343039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.39084360
PAW double counting = 184639.09353573 -183092.05040253
entropy T*S EENTRO = 0.00616954
eigenvalues EBANDS = -26992.93038279
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73184013 eV
energy without entropy = -1117.73800966 energy(sigma->0) = -1117.73389664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1622: real time 0.1622
SETDIJ: cpu time 0.0667: real time 0.0667
EDDAV: cpu time 87.7329: real time 87.7925
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5842: real time 0.5941
MIXING: cpu time 0.0562: real time 0.0562
--------------------------------------------
LOOP: cpu time 88.6072: real time 88.6767
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.3344470E-04 (-0.3592505E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8237603 magnetization
Broyden mixing:
rms(total) = 0.11248E-01 rms(broyden)= 0.11248E-01
rms(prec ) = 0.11630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
6.6807 3.4722 3.4722 2.9599 1.6688 1.6688 1.7540 1.2945 1.2945 1.0540
1.0540 0.8795 0.8637 0.8637 0.5457 0.5457 0.5522 0.5522 0.4431 0.4431
0.0848 0.0971 0.4131 0.4131 0.3443 0.3443 0.1603 0.1643 0.2801 0.2801
0.2874 0.2874 0.2697 0.2697 0.2680 0.2147 0.2390 0.2286 0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644754.85495672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.38858828
PAW double counting = 184635.93912208 -183088.90272364
entropy T*S EENTRO = 0.00609388
eigenvalues EBANDS = -26992.49982417
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73187357 eV
energy without entropy = -1117.73796745 energy(sigma->0) = -1117.73390487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2111: real time 0.2110
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 86.8259: real time 86.8913
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6420: real time 0.6531
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 87.8228: real time 87.8992
eigenvalue-minimisations : 5744
total energy-change (2. order) :-0.3362371E-04 (-0.1931890E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8238446 magnetization
Broyden mixing:
rms(total) = 0.10087E-01 rms(broyden)= 0.10086E-01
rms(prec ) = 0.10355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
6.8425 3.8029 3.8029 2.6341 2.1468 1.6688 1.6688 1.3755 1.3755 1.0675
1.0675 0.9046 0.9046 0.8847 0.5457 0.5457 0.5671 0.5671 0.4442 0.4442
0.4630 0.4630 0.0848 0.0971 0.3755 0.3755 0.1603 0.1643 0.2801 0.2801
0.3076 0.3076 0.2697 0.2697 0.2825 0.2704 0.2147 0.2391 0.2286 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644755.26189660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.38791862
PAW double counting = 184634.88916616 -183087.85639929
entropy T*S EENTRO = 0.00601645
eigenvalues EBANDS = -26992.08853926
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73190720 eV
energy without entropy = -1117.73792365 energy(sigma->0) = -1117.73391268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2076: real time 0.2076
SETDIJ: cpu time 0.3499: real time 0.3499
EDDAV: cpu time 82.5528: real time 82.6274
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5418: real time 0.5491
MIXING: cpu time 0.0516: real time 0.0516
--------------------------------------------
LOOP: cpu time 83.7079: real time 83.7897
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.2172621E-04 (-0.1988797E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8240245 magnetization
Broyden mixing:
rms(total) = 0.83436E-02 rms(broyden)= 0.83433E-02
rms(prec ) = 0.86005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
6.7995 4.0617 4.0617 2.4903 2.4903 1.6687 1.6687 1.4711 1.4711 1.0880
1.0880 0.9339 0.9339 0.8857 0.5457 0.5457 0.5793 0.5793 0.4946 0.4946
0.4428 0.4428 0.0848 0.0971 0.3845 0.3845 0.1603 0.1643 0.3477 0.2801
0.2801 0.3094 0.2699 0.2699 0.2836 0.2836 0.2147 0.2649 0.2390 0.2286
0.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644755.72217530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.38706131
PAW double counting = 184632.52008523 -183085.49268556
entropy T*S EENTRO = 0.00593105
eigenvalues EBANDS = -26991.62197238
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73192892 eV
energy without entropy = -1117.73785997 energy(sigma->0) = -1117.73390594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1595: real time 0.1595
SETDIJ: cpu time 0.0569: real time 0.0569
EDDAV: cpu time 87.0331: real time 87.1151
DOS: cpu time 0.0037: real time 0.0037
--------------------------------------------
LOOP: cpu time 87.2537: real time 87.3356
eigenvalue-minimisations : 6584
total energy-change (2. order) : 0.2553541E-05 (-0.3167313E-05)
number of electron 1526.0004689 magnetization
augmentation part 271.8240245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 450371.71981618
-Hartree energ DENC = -644755.83934596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7124.38866863
PAW double counting = 184631.29095743 -183084.25831324
entropy T*S EENTRO = 0.00594205
eigenvalues EBANDS = -26991.51166199
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.73192637 eV
energy without entropy = -1117.73786842 energy(sigma->0) = -1117.73390705
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3315 2 -74.2940 3 -74.6508 4 -74.6282 5 -74.6591
6 -74.5987 7 -74.6073 8 -74.5043 9 -74.6132 10 -74.5453
11 -74.5485 12 -74.5599 13 -74.3424 14 -74.3897 15 -74.6446
16 -74.6246 17 -74.6501 18 -74.6056 19 -74.5061 20 -74.5035
21 -74.6125 22 -74.4490 23 -74.6076 24 -74.5598 25 -74.3415
26 -74.3832 27 -74.6439 28 -74.6329 29 -74.6562 30 -74.6400
31 -74.3668 32 -74.5038 33 -74.6124 34 -74.3382 35 -74.5455
36 -74.5595 37 -74.3411 38 -74.3194 39 -74.6440 40 -74.6270
41 -74.6561 42 -74.6073 43 -74.3842 44 -74.5034 45 -74.6126
46 -74.5513 47 -74.5421 48 -74.5629 49 -74.3403 50 -74.5990
51 -74.6454 52 -74.6308 53 -74.6524 54 -74.6240 55 -74.3225
56 -74.5008 57 -74.6089 58 -74.2850 59 -74.6079 60 -74.5640
61 -74.3371 62 -74.3867 63 -74.6433 64 -74.6245 65 -74.6635
66 -74.6047 67 -74.4032 68 -74.5033 69 -74.6070 70 -74.4454
71 -74.4611 72 -74.5601 73 -74.3427 74 -74.2718 75 -74.6460
76 -74.6433 77 -74.6498 78 -74.6250 79 -74.5095 80 -74.5031
81 -74.6125 82 -74.5254 83 -74.6089 84 -74.5612 85 -74.3372
86 -74.3332 87 -74.6515 88 -74.6265 89 -74.6649 90 -74.6066
91 -74.4404 92 -74.5034 93 -74.6118 94 -74.5516 95 -74.5138
96 -74.5628 97 -74.3413 98 -74.2871 99 -74.6445 100 -74.6278
101 -74.6526 102 -74.5992 103 -74.3215 104 -74.5043 105 -74.6086
106 -74.5437 107 -74.6063 108 -74.5604 109-100.3383
E-fermi : 7.1566 XC(G=0): -9.8811 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -55.4403 2.00000
2 -54.2737 2.00000
3 -54.2458 2.00000
4 -54.1199 2.00000
5 -54.0565 2.00000
6 -54.0530 2.00000
7 -53.9978 2.00000
8 -53.9965 2.00000
9 -53.9926 2.00000
10 -53.9922 2.00000
11 -53.9916 2.00000
12 -53.9500 2.00000
13 -53.9492 2.00000
14 -53.9470 2.00000
15 -53.9446 2.00000
16 -53.9336 2.00000
17 -53.9261 2.00000
18 -53.9240 2.00000
19 -53.9228 2.00000
20 -53.9210 2.00000
21 -53.9078 2.00000
22 -53.9043 2.00000
23 -53.9028 2.00000
24 -53.9026 2.00000
25 -53.8931 2.00000
26 -53.8911 2.00000
27 -53.8905 2.00000
28 -53.8888 2.00000
29 -53.8803 2.00000
30 -53.8787 2.00000
31 -53.8718 2.00000
32 -53.8676 2.00000
33 -53.8608 2.00000
34 -53.8552 2.00000
35 -53.8532 2.00000
36 -53.8529 2.00000
37 -53.8505 2.00000
38 -53.8435 2.00000
39 -53.8417 2.00000
40 -53.8400 2.00000
41 -53.8362 2.00000
42 -53.8297 2.00000
43 -53.8254 2.00000
44 -53.8240 2.00000
45 -53.8215 2.00000
46 -53.8195 2.00000
47 -53.8194 2.00000
48 -53.8162 2.00000
49 -53.8119 2.00000
50 -53.8098 2.00000
51 -53.7974 2.00000
52 -53.7959 2.00000
53 -53.7929 2.00000
54 -53.7882 2.00000
55 -53.7857 2.00000
56 -53.7821 2.00000
57 -53.7776 2.00000
58 -53.7743 2.00000
59 -53.7724 2.00000
60 -53.7706 2.00000
61 -53.7689 2.00000
62 -53.7687 2.00000
63 -53.7683 2.00000
64 -53.7629 2.00000
65 -53.7599 2.00000
66 -53.7598 2.00000
67 -53.7590 2.00000
68 -53.7568 2.00000
69 -53.7564 2.00000
70 -53.7479 2.00000
71 -53.7244 2.00000
72 -53.7228 2.00000
73 -53.7202 2.00000
74 -53.7176 2.00000
75 -53.7173 2.00000
76 -53.7172 2.00000
77 -53.7168 2.00000
78 -53.7163 2.00000
79 -53.7161 2.00000
80 -53.7159 2.00000
81 -53.7147 2.00000
82 -53.7105 2.00000
83 -53.7035 2.00000
84 -53.6923 2.00000
85 -53.6846 2.00000
86 -53.6609 2.00000
87 -53.6588 2.00000
88 -53.6545 2.00000
89 -53.6525 2.00000
90 -53.6446 2.00000
91 -53.6326 2.00000
92 -53.6035 2.00000
93 -53.5830 2.00000
94 -53.5647 2.00000
95 -53.5388 2.00000
96 -53.5379 2.00000
97 -53.5375 2.00000
98 -53.5366 2.00000
99 -53.5358 2.00000
100 -53.5333 2.00000
101 -53.5332 2.00000
102 -53.5289 2.00000
103 -53.5021 2.00000
104 -53.4491 2.00000
105 -53.4405 2.00000
106 -53.1639 2.00000
107 -53.1466 2.00000
108 -52.8051 2.00000
109 -32.1471 2.00000
110 -31.0741 2.00000
111 -30.3118 2.00000
112 -30.2438 2.00000
113 -29.8942 2.00000
114 -29.0736 2.00000
115 -29.0565 2.00000
116 -29.0152 2.00000
117 -28.9096 2.00000
118 -28.7293 2.00000
119 -28.7237 2.00000
120 -28.7209 2.00000
121 -28.7193 2.00000
122 -28.7186 2.00000
123 -28.7184 2.00000
124 -28.7157 2.00000
125 -28.7150 2.00000
126 -28.7011 2.00000
127 -28.6998 2.00000
128 -28.6979 2.00000
129 -28.6958 2.00000
130 -28.6411 2.00000
131 -28.5981 2.00000
132 -28.5971 2.00000
133 -28.5928 2.00000
134 -28.5872 2.00000
135 -28.5844 2.00000
136 -28.5808 2.00000
137 -28.5801 2.00000
138 -28.5791 2.00000
139 -28.5771 2.00000
140 -28.5714 2.00000
141 -28.5707 2.00000
142 -28.5336 2.00000
143 -28.5335 2.00000
144 -28.5315 2.00000
145 -28.5311 2.00000
146 -28.5298 2.00000
147 -28.5297 2.00000
148 -28.5291 2.00000
149 -28.5286 2.00000
150 -28.5227 2.00000
151 -28.4904 2.00000
152 -28.4877 2.00000
153 -28.4867 2.00000
154 -28.4860 2.00000
155 -28.4805 2.00000
156 -28.4732 2.00000
157 -28.4682 2.00000
158 -28.4634 2.00000
159 -28.4626 2.00000
160 -28.4615 2.00000
161 -28.4540 2.00000
162 -28.4501 2.00000
163 -28.4449 2.00000
164 -28.4396 2.00000
165 -28.4389 2.00000
166 -28.4338 2.00000
167 -28.4325 2.00000
168 -28.4311 2.00000
169 -28.4266 2.00000
170 -28.4249 2.00000
171 -28.4213 2.00000
172 -28.4203 2.00000
173 -28.4055 2.00000
174 -28.3963 2.00000
175 -28.3870 2.00000
176 -28.3790 2.00000
177 -28.3713 2.00000
178 -28.3661 2.00000
179 -28.3626 2.00000
180 -28.3615 2.00000
181 -28.3534 2.00000
182 -28.3511 2.00000
183 -28.3474 2.00000
184 -28.3373 2.00000
185 -28.3349 2.00000
186 -28.3224 2.00000
187 -28.3042 2.00000
188 -28.2994 2.00000
189 -28.2982 2.00000
190 -28.2847 2.00000
191 -28.2803 2.00000
192 -28.2735 2.00000
193 -28.2644 2.00000
194 -28.2535 2.00000
195 -28.2472 2.00000
196 -28.2458 2.00000
197 -28.2366 2.00000
198 -28.2304 2.00000
199 -28.2291 2.00000
200 -28.2199 2.00000
201 -28.2180 2.00000
202 -28.2047 2.00000
203 -28.2022 2.00000
204 -28.1996 2.00000
205 -28.1634 2.00000
206 -28.1605 2.00000
207 -28.1514 2.00000
208 -28.1469 2.00000
209 -28.1390 2.00000
210 -28.1267 2.00000
211 -28.1258 2.00000
212 -28.1136 2.00000
213 -28.1070 2.00000
214 -28.1065 2.00000
215 -28.1062 2.00000
216 -28.1056 2.00000
217 -28.1042 2.00000
218 -28.0969 2.00000
219 -28.0919 2.00000
220 -28.0901 2.00000
221 -28.0815 2.00000
222 -28.0724 2.00000
223 -28.0578 2.00000
224 -28.0566 2.00000
225 -28.0468 2.00000
226 -28.0462 2.00000
227 -28.0389 2.00000
228 -28.0373 2.00000
229 -28.0354 2.00000
230 -28.0349 2.00000
231 -28.0343 2.00000
232 -28.0284 2.00000
233 -28.0246 2.00000
234 -28.0129 2.00000
235 -28.0072 2.00000
236 -28.0055 2.00000
237 -28.0034 2.00000
238 -27.9996 2.00000
239 -27.9963 2.00000
240 -27.9953 2.00000
241 -27.9899 2.00000
242 -27.9870 2.00000
243 -27.9786 2.00000
244 -27.9748 2.00000
245 -27.9699 2.00000
246 -27.9672 2.00000
247 -27.9624 2.00000
248 -27.9569 2.00000
249 -27.9567 2.00000
250 -27.9413 2.00000
251 -27.9390 2.00000
252 -27.9377 2.00000
253 -27.9345 2.00000
254 -27.9260 2.00000
255 -27.9212 2.00000
256 -27.9120 2.00000
257 -27.9085 2.00000
258 -27.8965 2.00000
259 -27.8924 2.00000
260 -27.8891 2.00000
261 -27.8809 2.00000
262 -27.8779 2.00000
263 -27.8762 2.00000
264 -27.8598 2.00000
265 -27.8571 2.00000
266 -27.8480 2.00000
267 -27.8458 2.00000
268 -27.8385 2.00000
269 -27.8273 2.00000
270 -27.8196 2.00000
271 -27.8129 2.00000
272 -27.8065 2.00000
273 -27.8045 2.00000
274 -27.7938 2.00000
275 -27.7843 2.00000
276 -27.7763 2.00000
277 -27.7751 2.00000
278 -27.7731 2.00000
279 -27.7701 2.00000
280 -27.7657 2.00000
281 -27.7648 2.00000
282 -27.7579 2.00000
283 -27.7498 2.00000
284 -27.7436 2.00000
285 -27.7408 2.00000
286 -27.7402 2.00000
287 -27.7396 2.00000
288 -27.7368 2.00000
289 -27.7310 2.00000
290 -27.7236 2.00000
291 -27.7205 2.00000
292 -27.7199 2.00000
293 -27.7197 2.00000
294 -27.7195 2.00000
295 -27.7187 2.00000
296 -27.7159 2.00000
297 -27.7147 2.00000
298 -27.7132 2.00000
299 -27.7121 2.00000
300 -27.7109 2.00000
301 -27.7103 2.00000
302 -27.6958 2.00000
303 -27.6923 2.00000
304 -27.6886 2.00000
305 -27.6869 2.00000
306 -27.6820 2.00000
307 -27.6806 2.00000
308 -27.6763 2.00000
309 -27.6731 2.00000
310 -27.6697 2.00000
311 -27.6693 2.00000
312 -27.6673 2.00000
313 -27.6669 2.00000
314 -27.6652 2.00000
315 -27.6570 2.00000
316 -27.6522 2.00000
317 -27.6491 2.00000
318 -27.6449 2.00000
319 -27.6435 2.00000
320 -27.6412 2.00000
321 -27.6346 2.00000
322 -27.6325 2.00000
323 -27.6266 2.00000
324 -27.6238 2.00000
325 -27.6204 2.00000
326 -27.6175 2.00000
327 -27.6157 2.00000
328 -27.6124 2.00000
329 -27.6108 2.00000
330 -27.6103 2.00000
331 -27.6099 2.00000
332 -27.6097 2.00000
333 -27.6089 2.00000
334 -27.6055 2.00000
335 -27.6034 2.00000
336 -27.6011 2.00000
337 -27.5975 2.00000
338 -27.5964 2.00000
339 -27.5959 2.00000
340 -27.5900 2.00000
341 -27.5898 2.00000
342 -27.5859 2.00000
343 -27.5792 2.00000
344 -27.5751 2.00000
345 -27.5741 2.00000
346 -27.5674 2.00000
347 -27.5620 2.00000
348 -27.5613 2.00000
349 -27.5598 2.00000
350 -27.5538 2.00000
351 -27.5528 2.00000
352 -27.5494 2.00000
353 -27.5470 2.00000
354 -27.5425 2.00000
355 -27.5345 2.00000
356 -27.5336 2.00000
357 -27.5281 2.00000
358 -27.5273 2.00000
359 -27.5187 2.00000
360 -27.5145 2.00000
361 -27.5143 2.00000
362 -27.5141 2.00000
363 -27.5131 2.00000
364 -27.5128 2.00000
365 -27.5028 2.00000
366 -27.4919 2.00000
367 -27.4880 2.00000
368 -27.4837 2.00000
369 -27.4778 2.00000
370 -27.4730 2.00000
371 -27.4725 2.00000
372 -27.4702 2.00000
373 -27.4662 2.00000
374 -27.4627 2.00000
375 -27.4485 2.00000
376 -27.4462 2.00000
377 -27.4450 2.00000
378 -27.4399 2.00000
379 -27.4395 2.00000
380 -27.4277 2.00000
381 -27.4224 2.00000
382 -27.4172 2.00000
383 -27.4167 2.00000
384 -27.4161 2.00000
385 -27.4143 2.00000
386 -27.4077 2.00000
387 -27.4000 2.00000
388 -27.3983 2.00000
389 -27.3924 2.00000
390 -27.3915 2.00000
391 -27.3909 2.00000
392 -27.3903 2.00000
393 -27.3893 2.00000
394 -27.3873 2.00000
395 -27.3817 2.00000
396 -27.3797 2.00000
397 -27.3724 2.00000
398 -27.3687 2.00000
399 -27.3657 2.00000
400 -27.3654 2.00000
401 -27.3639 2.00000
402 -27.3619 2.00000
403 -27.3521 2.00000
404 -27.3449 2.00000
405 -27.3440 2.00000
406 -27.3323 2.00000
407 -27.3320 2.00000
408 -27.3309 2.00000
409 -27.3299 2.00000
410 -27.3271 2.00000
411 -27.3142 2.00000
412 -27.3037 2.00000
413 -27.3036 2.00000
414 -27.3029 2.00000
415 -27.3026 2.00000
416 -27.3020 2.00000
417 -27.2902 2.00000
418 -27.2871 2.00000
419 -27.2864 2.00000
420 -27.2806 2.00000
421 -27.2588 2.00000
422 -27.1858 2.00000
423 -27.0063 2.00000
424 -26.9827 2.00000
425 -26.9042 2.00000
426 -26.8939 2.00000
427 -26.8357 2.00000
428 -26.4544 2.00000
429 -26.2803 2.00000
430 -25.8934 2.00000
431 -25.8428 2.00000
432 -24.9828 2.00000
433 -14.7544 2.00000
434 -14.7534 2.00000
435 -14.6123 2.00000
436 -14.6106 2.00000
437 -14.5641 2.00000
438 0.0347 2.00000
439 0.5292 2.00000
440 0.6128 2.00000
441 0.8106 2.00000
442 1.2003 2.00000
443 1.5820 2.00000
444 1.6649 2.00000
445 1.7604 2.00000
446 1.8317 2.00000
447 1.8816 2.00000
448 1.9312 2.00000
449 1.9829 2.00000
450 2.0441 2.00000
451 2.0450 2.00000
452 2.0463 2.00000
453 2.0494 2.00000
454 2.0620 2.00000
455 2.0703 2.00000
456 2.0710 2.00000
457 2.0734 2.00000
458 2.0809 2.00000
459 2.0840 2.00000
460 2.0944 2.00000
461 2.1099 2.00000
462 2.1610 2.00000
463 2.1714 2.00000
464 2.1742 2.00000
465 2.1916 2.00000
466 2.2143 2.00000
467 2.2164 2.00000
468 2.2227 2.00000
469 2.2312 2.00000
470 2.2383 2.00000
471 2.2483 2.00000
472 2.2657 2.00000
473 2.2709 2.00000
474 2.3096 2.00000
475 2.3374 2.00000
476 2.3848 2.00000
477 2.4448 2.00000
478 2.4598 2.00000
479 2.5213 2.00000
480 2.5422 2.00000
481 2.5673 2.00000
482 2.6021 2.00000
483 2.6282 2.00000
484 2.6385 2.00000
485 2.6484 2.00000
486 2.6573 2.00000
487 2.6728 2.00000
488 2.6836 2.00000
489 2.7044 2.00000
490 2.7367 2.00000
491 2.7462 2.00000
492 2.7782 2.00000
493 2.8015 2.00000
494 2.8126 2.00000
495 2.8162 2.00000
496 2.8441 2.00000
497 2.8497 2.00000
498 2.8805 2.00000
499 2.8899 2.00000
500 2.9027 2.00000
501 2.9052 2.00000
502 2.9166 2.00000
503 2.9320 2.00000
504 2.9728 2.00000
505 2.9905 2.00000
506 2.9966 2.00000
507 3.0420 2.00000
508 3.0553 2.00000
509 3.0972 2.00000
510 3.1236 2.00000
511 3.1790 2.00000
512 3.2148 2.00000
513 3.2215 2.00000
514 3.2369 2.00000
515 3.2463 2.00000
516 3.2635 2.00000
517 3.2685 2.00000
518 3.2792 2.00000
519 3.2834 2.00000
520 3.2867 2.00000
521 3.2959 2.00000
522 3.3046 2.00000
523 3.3173 2.00000
524 3.3206 2.00000
525 3.3281 2.00000
526 3.3343 2.00000
527 3.3674 2.00000
528 3.3714 2.00000
529 3.4065 2.00000
530 3.4367 2.00000
531 3.4437 2.00000
532 3.4967 2.00000
533 3.5200 2.00000
534 3.5356 2.00000
535 3.5405 2.00000
536 3.6027 2.00000
537 3.6291 2.00000
538 3.6301 2.00000
539 3.6303 2.00000
540 3.6314 2.00000
541 3.6368 2.00000
542 3.6483 2.00000
543 3.6728 2.00000
544 3.6812 2.00000
545 3.6890 2.00000
546 3.7474 2.00000
547 3.7676 2.00000
548 3.7769 2.00000
549 3.7895 2.00000
550 3.8153 2.00000
551 3.8252 2.00000
552 3.8566 2.00000
553 3.8819 2.00000
554 3.8922 2.00000
555 3.9649 2.00000
556 3.9746 2.00000
557 3.9934 2.00000
558 3.9972 2.00000
559 3.9989 2.00000
560 4.0009 2.00000
561 4.0039 2.00000
562 4.0058 2.00000
563 4.0072 2.00000
564 4.0079 2.00000
565 4.0101 2.00000
566 4.0434 2.00000
567 4.0679 2.00000
568 4.0715 2.00000
569 4.0941 2.00000
570 4.0946 2.00000
571 4.0987 2.00000
572 4.1026 2.00000
573 4.1028 2.00000
574 4.1076 2.00000
575 4.1183 2.00000
576 4.1239 2.00000
577 4.1259 2.00000
578 4.1306 2.00000
579 4.1371 2.00000
580 4.1374 2.00000
581 4.1646 2.00000
582 4.1659 2.00000
583 4.1680 2.00000
584 4.1829 2.00000
585 4.1950 2.00000
586 4.2036 2.00000
587 4.2306 2.00000
588 4.2412 2.00000
589 4.2607 2.00000
590 4.3017 2.00000
591 4.3295 2.00000
592 4.3399 2.00000
593 4.3515 2.00000
594 4.3534 2.00000
595 4.3825 2.00000
596 4.4111 2.00000
597 4.4123 2.00000
598 4.4280 2.00000
599 4.4534 2.00000
600 4.4621 2.00000
601 4.4770 2.00000
602 4.4792 2.00000
603 4.4844 2.00000
604 4.4967 2.00000
605 4.5155 2.00000
606 4.5339 2.00000
607 4.5382 2.00000
608 4.5445 2.00000
609 4.5475 2.00000
610 4.5491 2.00000
611 4.5608 2.00000
612 4.5999 2.00000
613 4.6195 2.00000
614 4.6301 2.00000
615 4.6340 2.00000
616 4.6491 2.00000
617 4.6519 2.00000
618 4.6639 2.00000
619 4.6919 2.00000
620 4.6933 2.00000
621 4.7106 2.00000
622 4.7338 2.00000
623 4.7557 2.00000
624 4.7651 2.00000
625 4.7790 2.00000
626 4.7814 2.00000
627 4.7849 2.00000
628 4.8006 2.00000
629 4.8396 2.00000
630 4.8607 2.00000
631 4.8707 2.00000
632 4.8896 2.00000
633 4.9101 2.00000
634 4.9188 2.00000
635 4.9381 2.00000
636 4.9474 2.00000
637 4.9506 2.00000
638 4.9678 2.00000
639 4.9827 2.00000
640 5.0122 2.00000
641 5.0221 2.00000
642 5.0442 2.00000
643 5.0487 2.00000
644 5.0692 2.00000
645 5.0740 2.00000
646 5.1105 2.00000
647 5.1213 2.00000
648 5.1238 2.00000
649 5.1317 2.00000
650 5.1490 2.00000
651 5.1547 2.00000
652 5.1643 2.00000
653 5.1756 2.00000
654 5.1954 2.00000
655 5.1984 2.00000
656 5.2069 2.00000
657 5.2378 2.00000
658 5.2453 2.00000
659 5.2585 2.00000
660 5.2756 2.00000
661 5.2777 2.00000
662 5.2782 2.00000
663 5.2852 2.00000
664 5.2946 2.00000
665 5.3212 2.00000
666 5.3347 2.00000
667 5.3493 2.00000
668 5.3810 2.00000
669 5.3968 2.00000
670 5.4101 2.00000
671 5.4365 2.00000
672 5.4850 2.00000
673 5.5132 2.00000
674 5.5207 2.00000
675 5.5461 2.00000
676 5.5578 2.00000
677 5.5610 2.00000
678 5.5758 2.00000
679 5.5897 2.00000
680 5.5950 2.00000
681 5.6002 2.00000
682 5.6140 2.00000
683 5.6274 2.00000
684 5.6367 2.00000
685 5.6411 2.00000
686 5.6535 2.00000
687 5.6759 2.00000
688 5.6883 2.00000
689 5.7102 2.00000
690 5.7268 2.00000
691 5.7298 2.00000
692 5.7301 2.00000
693 5.7319 2.00000
694 5.7575 2.00000
695 5.7782 2.00000
696 5.7791 2.00000
697 5.7999 2.00000
698 5.8252 2.00000
699 5.8385 2.00000
700 5.8424 2.00000
701 5.8486 2.00000
702 5.8824 2.00000
703 5.9087 2.00000
704 5.9099 2.00000
705 5.9214 2.00000
706 5.9465 2.00000
707 5.9533 2.00000
708 5.9574 2.00000
709 6.0098 2.00000
710 6.0561 2.00000
711 6.0638 2.00000
712 6.0922 2.00000
713 6.1036 2.00000
714 6.1089 2.00000
715 6.1101 2.00000
716 6.1121 2.00000
717 6.1360 2.00000
718 6.1400 2.00000
719 6.1435 2.00000
720 6.1544 2.00000
721 6.1869 2.00000
722 6.2091 2.00000
723 6.2319 2.00000
724 6.2365 2.00000
725 6.2665 2.00000
726 6.2815 2.00000
727 6.3048 2.00000
728 6.3122 2.00000
729 6.3451 2.00000
730 6.3609 2.00000
731 6.3981 2.00000
732 6.4433 2.00001
733 6.4724 2.00001
734 6.4749 2.00002
735 6.4919 2.00003
736 6.4950 2.00003
737 6.5182 2.00006
738 6.5615 2.00021
739 6.5640 2.00023
740 6.5905 2.00047
741 6.5978 2.00056
742 6.6230 2.00106
743 6.6428 2.00169
744 6.6451 2.00178
745 6.6665 2.00288
746 6.6700 2.00311
747 6.6778 2.00367
748 6.7436 2.01288
749 6.7704 2.01987
750 6.7799 2.02288
751 6.8050 2.03221
752 6.8247 2.04070
753 6.8422 2.04876
754 6.8735 2.06239
755 6.8904 2.06793
756 6.9418 2.06239
757 6.9540 2.05282
758 7.0192 1.91026
759 7.0317 1.86135
760 7.0568 1.73894
761 7.0683 1.67267
762 7.0893 1.53508
763 7.0930 1.50907
764 7.1059 1.41407
765 7.1314 1.21126
766 7.1560 1.00477
767 7.1627 0.94788
768 7.1791 0.81078
769 7.2025 0.62244
770 7.2462 0.31946
771 7.2567 0.25924
772 7.2762 0.16147
773 7.3425 -0.03232
774 7.3471 -0.03892
775 7.3686 -0.06058
776 7.4016 -0.07092
777 7.4048 -0.07084
778 7.4053 -0.07081
779 7.4056 -0.07079
780 7.4064 -0.07074
781 7.4531 -0.05683
782 7.4642 -0.05187
783 7.4700 -0.04917
784 7.4724 -0.04805
785 7.4745 -0.04709
786 7.4781 -0.04544
787 7.4826 -0.04335
788 7.4840 -0.04271
789 7.4957 -0.03747
790 7.5071 -0.03262
791 7.5168 -0.02877
792 7.5319 -0.02334
793 7.5483 -0.01824
794 7.5542 -0.01662
795 7.5710 -0.01258
796 7.5764 -0.01147
797 7.5897 -0.00903
798 7.5928 -0.00854
799 7.6000 -0.00746
800 7.6584 -0.00222
801 7.6806 -0.00133
802 7.6834 -0.00125
803 7.7175 -0.00053
804 7.7371 -0.00032
805 7.7484 -0.00023
806 7.7531 -0.00021
807 7.7738 -0.00011
808 7.7908 -0.00007
809 7.7931 -0.00006
810 7.8080 -0.00004
811 7.8336 -0.00002
812 7.8342 -0.00002
813 7.8566 -0.00001
814 7.8579 -0.00001
815 7.8638 -0.00001
816 7.8837 -0.00000
817 7.9150 -0.00000
818 7.9318 -0.00000
819 7.9536 -0.00000
820 7.9796 -0.00000
821 7.9902 -0.00000
822 8.0302 -0.00000
823 8.0384 -0.00000
824 8.0741 -0.00000
825 8.0758 -0.00000
826 8.1371 -0.00000
827 8.1479 -0.00000
828 8.1919 -0.00000
829 8.1986 -0.00000
830 8.2058 -0.00000
831 8.2089 -0.00000
832 8.2650 -0.00000
833 8.2769 -0.00000
834 8.2939 -0.00000
835 8.3083 -0.00000
836 8.3176 -0.00000
837 8.3538 -0.00000
838 8.3572 -0.00000
839 8.3578 -0.00000
840 8.3965 -0.00000
841 8.4349 -0.00000
842 8.4518 -0.00000
843 8.4654 -0.00000
844 8.4862 -0.00000
845 8.4896 -0.00000
846 8.4948 -0.00000
847 8.5004 -0.00000
848 8.5117 -0.00000
849 8.5196 -0.00000
850 8.5587 -0.00000
851 8.5603 -0.00000
852 8.5752 -0.00000
853 8.5847 -0.00000
854 8.5910 -0.00000
855 8.6148 -0.00000
856 8.6321 -0.00000
857 8.6397 -0.00000
858 8.6520 -0.00000
859 8.6714 -0.00000
860 8.6726 -0.00000
861 8.6840 -0.00000
862 8.6916 -0.00000
863 8.7311 -0.00000
864 8.7555 -0.00000
865 8.7563 -0.00000
866 8.7714 -0.00000
867 8.7750 -0.00000
868 8.7933 -0.00000
869 8.7959 -0.00000
870 8.8032 -0.00000
871 8.8193 -0.00000
872 8.8526 -0.00000
873 8.8620 -0.00000
874 8.8683 -0.00000
875 8.8749 -0.00000
876 8.8846 -0.00000
877 8.9253 -0.00000
878 8.9306 -0.00000
879 8.9359 -0.00000
880 8.9848 -0.00000
881 8.9904 -0.00000
882 9.0103 -0.00000
883 9.0420 -0.00000
884 9.0758 -0.00000
885 9.0875 -0.00000
886 9.0937 -0.00000
887 9.1249 -0.00000
888 9.1351 -0.00000
889 9.1463 -0.00000
890 9.1771 -0.00000
891 9.1903 -0.00000
892 9.1944 -0.00000
893 9.1950 -0.00000
894 9.1971 -0.00000
895 9.1993 -0.00000
896 9.2042 -0.00000
897 9.2062 -0.00000
898 9.2090 -0.00000
899 9.2104 -0.00000
900 9.2128 -0.00000
901 9.2228 -0.00000
902 9.2271 -0.00000
903 9.2277 -0.00000
904 9.2317 -0.00000
905 9.2361 -0.00000
906 9.2549 -0.00000
907 9.2655 -0.00000
908 9.2668 -0.00000
909 9.2754 -0.00000
910 9.2792 -0.00000
911 9.2816 -0.00000
912 9.2851 -0.00000
913 9.2994 -0.00000
914 9.3189 -0.00000
915 9.3257 -0.00000
916 9.3402 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -55.4403 2.00000
2 -54.2735 2.00000
3 -54.2460 2.00000
4 -54.0863 2.00000
5 -54.0846 2.00000
6 -54.0565 2.00000
7 -54.0248 2.00000
8 -54.0222 2.00000
9 -53.9758 2.00000
10 -53.9750 2.00000
11 -53.9742 2.00000
12 -53.9733 2.00000
13 -53.9705 2.00000
14 -53.9631 2.00000
15 -53.9347 2.00000
16 -53.9321 2.00000
17 -53.9301 2.00000
18 -53.9273 2.00000
19 -53.9208 2.00000
20 -53.9060 2.00000
21 -53.8949 2.00000
22 -53.8924 2.00000
23 -53.8899 2.00000
24 -53.8881 2.00000
25 -53.8845 2.00000
26 -53.8808 2.00000
27 -53.8778 2.00000
28 -53.8771 2.00000
29 -53.8732 2.00000
30 -53.8700 2.00000
31 -53.8670 2.00000
32 -53.8654 2.00000
33 -53.8620 2.00000
34 -53.8616 2.00000
35 -53.8597 2.00000
36 -53.8540 2.00000
37 -53.8512 2.00000
38 -53.8506 2.00000
39 -53.8477 2.00000
40 -53.8459 2.00000
41 -53.8345 2.00000
42 -53.8313 2.00000
43 -53.8299 2.00000
44 -53.8280 2.00000
45 -53.8260 2.00000
46 -53.8251 2.00000
47 -53.8208 2.00000
48 -53.8183 2.00000
49 -53.8151 2.00000
50 -53.8055 2.00000
51 -53.8006 2.00000
52 -53.7986 2.00000
53 -53.7955 2.00000
54 -53.7931 2.00000
55 -53.7914 2.00000
56 -53.7844 2.00000
57 -53.7842 2.00000
58 -53.7830 2.00000
59 -53.7807 2.00000
60 -53.7790 2.00000
61 -53.7760 2.00000
62 -53.7706 2.00000
63 -53.7616 2.00000
64 -53.7606 2.00000
65 -53.7602 2.00000
66 -53.7599 2.00000
67 -53.7591 2.00000
68 -53.7568 2.00000
69 -53.7463 2.00000
70 -53.7433 2.00000
71 -53.7303 2.00000
72 -53.7302 2.00000
73 -53.7275 2.00000
74 -53.7202 2.00000
75 -53.7183 2.00000
76 -53.7180 2.00000
77 -53.7176 2.00000
78 -53.7173 2.00000
79 -53.7137 2.00000
80 -53.7129 2.00000
81 -53.7056 2.00000
82 -53.6952 2.00000
83 -53.6916 2.00000
84 -53.6822 2.00000
85 -53.6746 2.00000
86 -53.6722 2.00000
87 -53.6719 2.00000
88 -53.6602 2.00000
89 -53.6548 2.00000
90 -53.6347 2.00000
91 -53.6203 2.00000
92 -53.6173 2.00000
93 -53.5831 2.00000
94 -53.5631 2.00000
95 -53.5500 2.00000
96 -53.5376 2.00000
97 -53.5373 2.00000
98 -53.5362 2.00000
99 -53.5343 2.00000
100 -53.5334 2.00000
101 -53.5309 2.00000
102 -53.5132 2.00000
103 -53.5120 2.00000
104 -53.4491 2.00000
105 -53.4406 2.00000
106 -53.1641 2.00000
107 -53.1465 2.00000
108 -52.8050 2.00000
109 -32.1478 2.00000
110 -31.0745 2.00000
111 -30.3120 2.00000
112 -30.2452 2.00000
113 -29.8949 2.00000
114 -29.0757 2.00000
115 -29.0615 2.00000
116 -29.0099 2.00000
117 -28.9088 2.00000
118 -28.8025 2.00000
119 -28.7988 2.00000
120 -28.7026 2.00000
121 -28.7002 2.00000
122 -28.6986 2.00000
123 -28.6962 2.00000
124 -28.6753 2.00000
125 -28.6626 2.00000
126 -28.6501 2.00000
127 -28.6476 2.00000
128 -28.6466 2.00000
129 -28.6456 2.00000
130 -28.6438 2.00000
131 -28.6428 2.00000
132 -28.6413 2.00000
133 -28.6406 2.00000
134 -28.6213 2.00000
135 -28.6124 2.00000
136 -28.6094 2.00000
137 -28.6034 2.00000
138 -28.5881 2.00000
139 -28.5592 2.00000
140 -28.5571 2.00000
141 -28.5560 2.00000
142 -28.5522 2.00000
143 -28.5501 2.00000
144 -28.5479 2.00000
145 -28.5411 2.00000
146 -28.5374 2.00000
147 -28.5355 2.00000
148 -28.5312 2.00000
149 -28.5293 2.00000
150 -28.5246 2.00000
151 -28.5236 2.00000
152 -28.5220 2.00000
153 -28.5205 2.00000
154 -28.5173 2.00000
155 -28.5152 2.00000
156 -28.5105 2.00000
157 -28.5080 2.00000
158 -28.5020 2.00000
159 -28.4983 2.00000
160 -28.4892 2.00000
161 -28.4845 2.00000
162 -28.4785 2.00000
163 -28.4574 2.00000
164 -28.4500 2.00000
165 -28.4371 2.00000
166 -28.4310 2.00000
167 -28.4306 2.00000
168 -28.4295 2.00000
169 -28.4218 2.00000
170 -28.4206 2.00000
171 -28.4165 2.00000
172 -28.4123 2.00000
173 -28.4049 2.00000
174 -28.4000 2.00000
175 -28.3841 2.00000
176 -28.3736 2.00000
177 -28.3554 2.00000
178 -28.3441 2.00000
179 -28.3292 2.00000
180 -28.3263 2.00000
181 -28.3179 2.00000
182 -28.3102 2.00000
183 -28.2987 2.00000
184 -28.2886 2.00000
185 -28.2861 2.00000
186 -28.2843 2.00000
187 -28.2823 2.00000
188 -28.2786 2.00000
189 -28.2745 2.00000
190 -28.2644 2.00000
191 -28.2499 2.00000
192 -28.2370 2.00000
193 -28.2262 2.00000
194 -28.2201 2.00000
195 -28.2062 2.00000
196 -28.2008 2.00000
197 -28.1969 2.00000
198 -28.1919 2.00000
199 -28.1891 2.00000
200 -28.1808 2.00000
201 -28.1726 2.00000
202 -28.1706 2.00000
203 -28.1702 2.00000
204 -28.1695 2.00000
205 -28.1643 2.00000
206 -28.1619 2.00000
207 -28.1601 2.00000
208 -28.1573 2.00000
209 -28.1563 2.00000
210 -28.1531 2.00000
211 -28.1505 2.00000
212 -28.1379 2.00000
213 -28.1355 2.00000
214 -28.1269 2.00000
215 -28.1185 2.00000
216 -28.1040 2.00000
217 -28.0994 2.00000
218 -28.0922 2.00000
219 -28.0856 2.00000
220 -28.0789 2.00000
221 -28.0759 2.00000
222 -28.0725 2.00000
223 -28.0669 2.00000
224 -28.0625 2.00000
225 -28.0603 2.00000
226 -28.0558 2.00000
227 -28.0554 2.00000
228 -28.0527 2.00000
229 -28.0445 2.00000
230 -28.0396 2.00000
231 -28.0341 2.00000
232 -28.0304 2.00000
233 -28.0251 2.00000
234 -28.0239 2.00000
235 -28.0155 2.00000
236 -28.0112 2.00000
237 -28.0039 2.00000
238 -28.0028 2.00000
239 -27.9920 2.00000
240 -27.9896 2.00000
241 -27.9871 2.00000
242 -27.9868 2.00000
243 -27.9774 2.00000
244 -27.9712 2.00000
245 -27.9686 2.00000
246 -27.9638 2.00000
247 -27.9580 2.00000
248 -27.9455 2.00000
249 -27.9376 2.00000
250 -27.9313 2.00000
251 -27.9283 2.00000
252 -27.9240 2.00000
253 -27.9141 2.00000
254 -27.9072 2.00000
255 -27.9000 2.00000
256 -27.8906 2.00000
257 -27.8866 2.00000
258 -27.8845 2.00000
259 -27.8836 2.00000
260 -27.8774 2.00000
261 -27.8707 2.00000
262 -27.8691 2.00000
263 -27.8665 2.00000
264 -27.8629 2.00000
265 -27.8581 2.00000
266 -27.8574 2.00000
267 -27.8446 2.00000
268 -27.8425 2.00000
269 -27.8410 2.00000
270 -27.8385 2.00000
271 -27.8373 2.00000
272 -27.8336 2.00000
273 -27.8320 2.00000
274 -27.8310 2.00000
275 -27.8283 2.00000
276 -27.8275 2.00000
277 -27.8248 2.00000
278 -27.8234 2.00000
279 -27.8170 2.00000
280 -27.8130 2.00000
281 -27.8113 2.00000
282 -27.8030 2.00000
283 -27.7960 2.00000
284 -27.7892 2.00000
285 -27.7854 2.00000
286 -27.7843 2.00000
287 -27.7755 2.00000
288 -27.7721 2.00000
289 -27.7635 2.00000
290 -27.7512 2.00000
291 -27.7449 2.00000
292 -27.7418 2.00000
293 -27.7361 2.00000
294 -27.7356 2.00000
295 -27.7297 2.00000
296 -27.7280 2.00000
297 -27.7243 2.00000
298 -27.7223 2.00000
299 -27.7200 2.00000
300 -27.7141 2.00000
301 -27.7094 2.00000
302 -27.7090 2.00000
303 -27.7072 2.00000
304 -27.7037 2.00000
305 -27.6974 2.00000
306 -27.6931 2.00000
307 -27.6880 2.00000
308 -27.6854 2.00000
309 -27.6808 2.00000
310 -27.6768 2.00000
311 -27.6749 2.00000
312 -27.6721 2.00000
313 -27.6694 2.00000
314 -27.6661 2.00000
315 -27.6606 2.00000
316 -27.6598 2.00000
317 -27.6558 2.00000
318 -27.6543 2.00000
319 -27.6524 2.00000
320 -27.6467 2.00000
321 -27.6447 2.00000
322 -27.6437 2.00000
323 -27.6409 2.00000
324 -27.6387 2.00000
325 -27.6363 2.00000
326 -27.6305 2.00000
327 -27.6235 2.00000
328 -27.6191 2.00000
329 -27.6156 2.00000
330 -27.6014 2.00000
331 -27.5959 2.00000
332 -27.5948 2.00000
333 -27.5912 2.00000
334 -27.5860 2.00000
335 -27.5826 2.00000
336 -27.5800 2.00000
337 -27.5772 2.00000
338 -27.5742 2.00000
339 -27.5675 2.00000
340 -27.5659 2.00000
341 -27.5578 2.00000
342 -27.5567 2.00000
343 -27.5541 2.00000
344 -27.5485 2.00000
345 -27.5465 2.00000
346 -27.5460 2.00000
347 -27.5451 2.00000
348 -27.5430 2.00000
349 -27.5387 2.00000
350 -27.5365 2.00000
351 -27.5264 2.00000
352 -27.5249 2.00000
353 -27.5185 2.00000
354 -27.5175 2.00000
355 -27.5146 2.00000
356 -27.5110 2.00000
357 -27.5013 2.00000
358 -27.4999 2.00000
359 -27.4987 2.00000
360 -27.4917 2.00000
361 -27.4866 2.00000
362 -27.4827 2.00000
363 -27.4817 2.00000
364 -27.4793 2.00000
365 -27.4768 2.00000
366 -27.4747 2.00000
367 -27.4741 2.00000
368 -27.4720 2.00000
369 -27.4703 2.00000
370 -27.4697 2.00000
371 -27.4674 2.00000
372 -27.4636 2.00000
373 -27.4600 2.00000
374 -27.4579 2.00000
375 -27.4559 2.00000
376 -27.4534 2.00000
377 -27.4522 2.00000
378 -27.4467 2.00000
379 -27.4453 2.00000
380 -27.4448 2.00000
381 -27.4442 2.00000
382 -27.4438 2.00000
383 -27.4429 2.00000
384 -27.4355 2.00000
385 -27.4306 2.00000
386 -27.4215 2.00000
387 -27.4172 2.00000
388 -27.4034 2.00000
389 -27.3971 2.00000
390 -27.3921 2.00000
391 -27.3918 2.00000
392 -27.3870 2.00000
393 -27.3832 2.00000
394 -27.3717 2.00000
395 -27.3673 2.00000
396 -27.3651 2.00000
397 -27.3611 2.00000
398 -27.3575 2.00000
399 -27.3573 2.00000
400 -27.3562 2.00000
401 -27.3556 2.00000
402 -27.3546 2.00000
403 -27.3539 2.00000
404 -27.3535 2.00000
405 -27.3516 2.00000
406 -27.3432 2.00000
407 -27.3358 2.00000
408 -27.3355 2.00000
409 -27.3351 2.00000
410 -27.3342 2.00000
411 -27.3333 2.00000
412 -27.3278 2.00000
413 -27.3271 2.00000
414 -27.3212 2.00000
415 -27.3083 2.00000
416 -27.3037 2.00000
417 -27.3034 2.00000
418 -27.3020 2.00000
419 -27.3015 2.00000
420 -27.2924 2.00000
421 -27.2434 2.00000
422 -27.1997 2.00000
423 -27.0061 2.00000
424 -26.9839 2.00000
425 -26.9052 2.00000
426 -26.8901 2.00000
427 -26.8376 2.00000
428 -26.4547 2.00000
429 -26.2804 2.00000
430 -25.8922 2.00000
431 -25.8444 2.00000
432 -24.9832 2.00000
433 -14.7544 2.00000
434 -14.7534 2.00000
435 -14.6123 2.00000
436 -14.6106 2.00000
437 -14.5641 2.00000
438 0.6035 2.00000
439 0.6273 2.00000
440 0.6288 2.00000
441 0.8190 2.00000
442 1.0531 2.00000
443 1.0687 2.00000
444 1.5120 2.00000
445 1.6171 2.00000
446 1.7005 2.00000
447 1.8176 2.00000
448 1.8286 2.00000
449 1.9096 2.00000
450 1.9531 2.00000
451 2.0270 2.00000
452 2.0294 2.00000
453 2.1081 2.00000
454 2.1637 2.00000
455 2.1882 2.00000
456 2.2202 2.00000
457 2.2244 2.00000
458 2.2337 2.00000
459 2.2419 2.00000
460 2.2438 2.00000
461 2.2483 2.00000
462 2.2498 2.00000
463 2.2551 2.00000
464 2.2635 2.00000
465 2.2691 2.00000
466 2.2856 2.00000
467 2.3090 2.00000
468 2.3365 2.00000
469 2.4706 2.00000
470 2.4873 2.00000
471 2.5079 2.00000
472 2.5356 2.00000
473 2.5582 2.00000
474 2.5663 2.00000
475 2.5763 2.00000
476 2.6112 2.00000
477 2.6204 2.00000
478 2.6259 2.00000
479 2.6416 2.00000
480 2.6469 2.00000
481 2.6494 2.00000
482 2.6502 2.00000
483 2.6541 2.00000
484 2.6591 2.00000
485 2.6613 2.00000
486 2.6689 2.00000
487 2.6859 2.00000
488 2.7016 2.00000
489 2.7049 2.00000
490 2.7105 2.00000
491 2.7260 2.00000
492 2.7335 2.00000
493 2.7605 2.00000
494 2.7747 2.00000
495 2.7981 2.00000
496 2.8014 2.00000
497 2.8447 2.00000
498 2.8509 2.00000
499 2.8851 2.00000
500 2.9076 2.00000
501 2.9205 2.00000
502 2.9340 2.00000
503 2.9589 2.00000
504 2.9841 2.00000
505 2.9929 2.00000
506 3.0161 2.00000
507 3.0263 2.00000
508 3.0425 2.00000
509 3.0557 2.00000
510 3.0601 2.00000
511 3.0694 2.00000
512 3.0811 2.00000
513 3.1171 2.00000
514 3.1302 2.00000
515 3.1617 2.00000
516 3.1678 2.00000
517 3.1761 2.00000
518 3.1970 2.00000
519 3.2039 2.00000
520 3.2239 2.00000
521 3.2387 2.00000
522 3.2575 2.00000
523 3.2775 2.00000
524 3.3048 2.00000
525 3.3445 2.00000
526 3.3560 2.00000
527 3.3622 2.00000
528 3.3784 2.00000
529 3.3943 2.00000
530 3.4199 2.00000
531 3.4300 2.00000
532 3.4392 2.00000
533 3.4624 2.00000
534 3.4656 2.00000
535 3.4779 2.00000
536 3.4898 2.00000
537 3.4970 2.00000
538 3.5304 2.00000
539 3.5563 2.00000
540 3.5787 2.00000
541 3.6092 2.00000
542 3.6203 2.00000
543 3.6503 2.00000
544 3.6701 2.00000
545 3.6719 2.00000
546 3.6767 2.00000
547 3.6785 2.00000
548 3.6960 2.00000
549 3.7148 2.00000
550 3.7422 2.00000
551 3.7494 2.00000
552 3.7735 2.00000
553 3.7757 2.00000
554 3.7974 2.00000
555 3.8113 2.00000
556 3.8369 2.00000
557 3.8381 2.00000
558 3.8632 2.00000
559 3.8982 2.00000
560 3.9341 2.00000
561 3.9596 2.00000
562 3.9655 2.00000
563 3.9752 2.00000
564 3.9757 2.00000
565 3.9843 2.00000
566 3.9931 2.00000
567 3.9974 2.00000
568 4.0045 2.00000
569 4.0059 2.00000
570 4.0120 2.00000
571 4.0194 2.00000
572 4.0265 2.00000
573 4.0373 2.00000
574 4.0451 2.00000
575 4.0506 2.00000
576 4.0520 2.00000
577 4.0564 2.00000
578 4.0653 2.00000
579 4.0679 2.00000
580 4.0714 2.00000
581 4.0726 2.00000
582 4.0764 2.00000
583 4.0897 2.00000
584 4.0988 2.00000
585 4.1064 2.00000
586 4.1345 2.00000
587 4.1717 2.00000
588 4.1824 2.00000
589 4.2032 2.00000
590 4.2213 2.00000
591 4.2464 2.00000
592 4.2528 2.00000
593 4.2595 2.00000
594 4.2702 2.00000
595 4.2805 2.00000
596 4.2815 2.00000
597 4.2935 2.00000
598 4.2948 2.00000
599 4.2981 2.00000
600 4.3065 2.00000
601 4.3286 2.00000
602 4.3621 2.00000
603 4.3737 2.00000
604 4.3848 2.00000
605 4.3915 2.00000
606 4.3953 2.00000
607 4.4184 2.00000
608 4.4425 2.00000
609 4.4783 2.00000
610 4.4903 2.00000
611 4.5027 2.00000
612 4.5308 2.00000
613 4.5627 2.00000
614 4.5749 2.00000
615 4.5996 2.00000
616 4.6044 2.00000
617 4.6232 2.00000
618 4.6608 2.00000
619 4.7094 2.00000
620 4.7172 2.00000
621 4.7318 2.00000
622 4.7536 2.00000
623 4.7636 2.00000
624 4.7852 2.00000
625 4.8010 2.00000
626 4.8118 2.00000
627 4.8132 2.00000
628 4.8223 2.00000
629 4.8375 2.00000
630 4.8575 2.00000
631 4.8732 2.00000
632 4.8883 2.00000
633 4.9015 2.00000
634 4.9080 2.00000
635 4.9192 2.00000
636 4.9412 2.00000
637 4.9481 2.00000
638 4.9543 2.00000
639 4.9652 2.00000
640 4.9753 2.00000
641 4.9817 2.00000
642 4.9939 2.00000
643 4.9966 2.00000
644 5.0086 2.00000
645 5.0489 2.00000
646 5.0616 2.00000
647 5.0784 2.00000
648 5.0880 2.00000
649 5.0948 2.00000
650 5.0971 2.00000
651 5.1320 2.00000
652 5.1545 2.00000
653 5.1720 2.00000
654 5.1933 2.00000
655 5.2090 2.00000
656 5.2223 2.00000
657 5.2468 2.00000
658 5.2628 2.00000
659 5.2651 2.00000
660 5.2707 2.00000
661 5.2976 2.00000
662 5.3012 2.00000
663 5.3156 2.00000
664 5.3277 2.00000
665 5.3442 2.00000
666 5.3608 2.00000
667 5.3800 2.00000
668 5.3897 2.00000
669 5.4127 2.00000
670 5.4305 2.00000
671 5.4412 2.00000
672 5.4505 2.00000
673 5.4767 2.00000
674 5.4906 2.00000
675 5.5111 2.00000
676 5.5213 2.00000
677 5.5397 2.00000
678 5.5440 2.00000
679 5.5506 2.00000
680 5.5594 2.00000
681 5.5802 2.00000
682 5.5928 2.00000
683 5.5968 2.00000
684 5.6016 2.00000
685 5.6222 2.00000
686 5.6390 2.00000
687 5.6426 2.00000
688 5.6512 2.00000
689 5.6654 2.00000
690 5.6761 2.00000
691 5.6855 2.00000
692 5.6901 2.00000
693 5.7073 2.00000
694 5.7244 2.00000
695 5.7349 2.00000
696 5.7541 2.00000
697 5.7637 2.00000
698 5.7955 2.00000
699 5.8072 2.00000
700 5.8170 2.00000
701 5.8301 2.00000
702 5.8550 2.00000
703 5.8615 2.00000
704 5.8682 2.00000
705 5.8933 2.00000
706 5.9045 2.00000
707 5.9254 2.00000
708 5.9506 2.00000
709 5.9682 2.00000
710 5.9872 2.00000
711 6.0045 2.00000
712 6.0391 2.00000
713 6.0492 2.00000
714 6.0593 2.00000
715 6.0778 2.00000
716 6.0922 2.00000
717 6.1156 2.00000
718 6.1462 2.00000
719 6.1923 2.00000
720 6.2087 2.00000
721 6.2225 2.00000
722 6.2255 2.00000
723 6.2320 2.00000
724 6.2394 2.00000
725 6.2621 2.00000
726 6.2928 2.00000
727 6.3024 2.00000
728 6.3298 2.00000
729 6.3451 2.00000
730 6.4161 2.00000
731 6.4282 2.00000
732 6.4482 2.00001
733 6.4490 2.00001
734 6.4774 2.00002
735 6.4854 2.00002
736 6.5070 2.00004
737 6.5194 2.00006
738 6.5355 2.00010
739 6.5468 2.00014
740 6.5640 2.00023
741 6.5753 2.00031
742 6.6143 2.00085
743 6.6442 2.00175
744 6.6803 2.00387
745 6.7271 2.00965
746 6.7302 2.01020
747 6.7886 2.02589
748 6.8216 2.03931
749 6.8368 2.04624
750 6.8506 2.05259
751 6.8521 2.05331
752 6.8536 2.05397
753 6.8604 2.05701
754 6.9023 2.07029
755 6.9237 2.06970
756 6.9404 2.06320
757 6.9928 1.98947
758 7.0186 1.91250
759 7.0276 1.87821
760 7.0384 1.83185
761 7.0524 1.76244
762 7.0655 1.68900
763 7.0833 1.57642
764 7.1040 1.42852
765 7.1299 1.22312
766 7.1624 0.95034
767 7.1997 0.64451
768 7.2096 0.56828
769 7.2316 0.41164
770 7.2358 0.38405
771 7.2521 0.28499
772 7.3338 -0.01793
773 7.3656 -0.05841
774 7.3874 -0.06923
775 7.4025 -0.07091
776 7.4346 -0.06425
777 7.4490 -0.05859
778 7.4816 -0.04383
779 7.4990 -0.03605
780 7.5030 -0.03433
781 7.5427 -0.01989
782 7.5730 -0.01216
783 7.5942 -0.00831
784 7.5944 -0.00828
785 7.5991 -0.00758
786 7.6369 -0.00356
787 7.6604 -0.00212
788 7.6647 -0.00193
789 7.6779 -0.00142
790 7.6865 -0.00116
791 7.7003 -0.00083
792 7.7238 -0.00045
793 7.7339 -0.00035
794 7.7827 -0.00009
795 7.7958 -0.00006
796 7.8118 -0.00004
797 7.8328 -0.00002
798 7.8470 -0.00001
799 7.8516 -0.00001
800 7.8748 -0.00000
801 7.9018 -0.00000
802 7.9189 -0.00000
803 7.9539 -0.00000
804 7.9622 -0.00000
805 7.9961 -0.00000
806 8.0112 -0.00000
807 8.0290 -0.00000
808 8.0503 -0.00000
809 8.0588 -0.00000
810 8.0684 -0.00000
811 8.0776 -0.00000
812 8.0936 -0.00000
813 8.0977 -0.00000
814 8.1352 -0.00000
815 8.1432 -0.00000
816 8.1719 -0.00000
817 8.1788 -0.00000
818 8.1974 -0.00000
819 8.2325 -0.00000
820 8.2456 -0.00000
821 8.2601 -0.00000
822 8.2839 -0.00000
823 8.2897 -0.00000
824 8.3141 -0.00000
825 8.3175 -0.00000
826 8.3226 -0.00000
827 8.3343 -0.00000
828 8.3370 -0.00000
829 8.3433 -0.00000
830 8.3616 -0.00000
831 8.3646 -0.00000
832 8.3730 -0.00000
833 8.3739 -0.00000
834 8.3860 -0.00000
835 8.3920 -0.00000
836 8.4026 -0.00000
837 8.4082 -0.00000
838 8.4196 -0.00000
839 8.4278 -0.00000
840 8.4292 -0.00000
841 8.4375 -0.00000
842 8.4623 -0.00000
843 8.4724 -0.00000
844 8.4881 -0.00000
845 8.4962 -0.00000
846 8.5189 -0.00000
847 8.5209 -0.00000
848 8.5298 -0.00000
849 8.5406 -0.00000
850 8.5441 -0.00000
851 8.5540 -0.00000
852 8.5630 -0.00000
853 8.5840 -0.00000
854 8.5933 -0.00000
855 8.6062 -0.00000
856 8.6161 -0.00000
857 8.6353 -0.00000
858 8.6445 -0.00000
859 8.6546 -0.00000
860 8.6646 -0.00000
861 8.6705 -0.00000
862 8.6813 -0.00000
863 8.6896 -0.00000
864 8.7045 -0.00000
865 8.7097 -0.00000
866 8.7255 -0.00000
867 8.7257 -0.00000
868 8.7340 -0.00000
869 8.7433 -0.00000
870 8.7524 -0.00000
871 8.7608 -0.00000
872 8.7653 -0.00000
873 8.7676 -0.00000
874 8.7747 -0.00000
875 8.7800 -0.00000
876 8.7964 -0.00000
877 8.8112 -0.00000
878 8.8230 -0.00000
879 8.8347 -0.00000
880 8.8397 -0.00000
881 8.8786 -0.00000
882 8.9060 -0.00000
883 8.9184 -0.00000
884 8.9504 -0.00000
885 8.9814 -0.00000
886 8.9892 -0.00000
887 9.0081 -0.00000
888 9.0187 -0.00000
889 9.0369 -0.00000
890 9.0405 -0.00000
891 9.0461 -0.00000
892 9.0852 -0.00000
893 9.0911 -0.00000
894 9.1105 -0.00000
895 9.1294 -0.00000
896 9.1513 -0.00000
897 9.1763 -0.00000
898 9.1958 -0.00000
899 9.2024 -0.00000
900 9.2188 -0.00000
901 9.2234 -0.00000
902 9.2582 -0.00000
903 9.2719 -0.00000
904 9.2773 -0.00000
905 9.3078 -0.00000
906 9.3124 -0.00000
907 9.3282 -0.00000
908 9.3436 -0.00000
909 9.3471 -0.00000
910 9.3576 -0.00000
911 9.3623 -0.00000
912 9.3723 -0.00000
913 9.3795 -0.00000
914 9.3891 -0.00000
915 9.3993 -0.00000
916 9.4080 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -55.4403 2.00000
2 -54.2735 2.00000
3 -54.2460 2.00000
4 -54.0862 2.00000
5 -54.0846 2.00000
6 -54.0564 2.00000
7 -54.0255 2.00000
8 -54.0216 2.00000
9 -53.9759 2.00000
10 -53.9750 2.00000
11 -53.9743 2.00000
12 -53.9732 2.00000
13 -53.9710 2.00000
14 -53.9626 2.00000
15 -53.9347 2.00000
16 -53.9322 2.00000
17 -53.9302 2.00000
18 -53.9272 2.00000
19 -53.9211 2.00000
20 -53.9051 2.00000
21 -53.8949 2.00000
22 -53.8927 2.00000
23 -53.8899 2.00000
24 -53.8880 2.00000
25 -53.8845 2.00000
26 -53.8807 2.00000
27 -53.8778 2.00000
28 -53.8771 2.00000
29 -53.8734 2.00000
30 -53.8699 2.00000
31 -53.8675 2.00000
32 -53.8654 2.00000
33 -53.8623 2.00000
34 -53.8614 2.00000
35 -53.8593 2.00000
36 -53.8540 2.00000
37 -53.8513 2.00000
38 -53.8504 2.00000
39 -53.8481 2.00000
40 -53.8459 2.00000
41 -53.8346 2.00000
42 -53.8313 2.00000
43 -53.8298 2.00000
44 -53.8281 2.00000
45 -53.8256 2.00000
46 -53.8249 2.00000
47 -53.8208 2.00000
48 -53.8186 2.00000
49 -53.8153 2.00000
50 -53.8057 2.00000
51 -53.8007 2.00000
52 -53.7990 2.00000
53 -53.7952 2.00000
54 -53.7941 2.00000
55 -53.7914 2.00000
56 -53.7844 2.00000
57 -53.7829 2.00000
58 -53.7826 2.00000
59 -53.7806 2.00000
60 -53.7786 2.00000
61 -53.7759 2.00000
62 -53.7703 2.00000
63 -53.7612 2.00000
64 -53.7606 2.00000
65 -53.7602 2.00000
66 -53.7599 2.00000
67 -53.7591 2.00000
68 -53.7578 2.00000
69 -53.7463 2.00000
70 -53.7436 2.00000
71 -53.7304 2.00000
72 -53.7302 2.00000
73 -53.7271 2.00000
74 -53.7206 2.00000
75 -53.7182 2.00000
76 -53.7180 2.00000
77 -53.7176 2.00000
78 -53.7173 2.00000
79 -53.7137 2.00000
80 -53.7128 2.00000
81 -53.7054 2.00000
82 -53.6956 2.00000
83 -53.6911 2.00000
84 -53.6822 2.00000
85 -53.6752 2.00000
86 -53.6722 2.00000
87 -53.6719 2.00000
88 -53.6599 2.00000
89 -53.6548 2.00000
90 -53.6347 2.00000
91 -53.6200 2.00000
92 -53.6177 2.00000
93 -53.5831 2.00000
94 -53.5631 2.00000
95 -53.5500 2.00000
96 -53.5376 2.00000
97 -53.5371 2.00000
98 -53.5365 2.00000
99 -53.5343 2.00000
100 -53.5334 2.00000
101 -53.5308 2.00000
102 -53.5132 2.00000
103 -53.5120 2.00000
104 -53.4491 2.00000
105 -53.4406 2.00000
106 -53.1641 2.00000
107 -53.1465 2.00000
108 -52.8051 2.00000
109 -32.1479 2.00000
110 -31.0745 2.00000
111 -30.3123 2.00000
112 -30.2449 2.00000
113 -29.8949 2.00000
114 -29.0762 2.00000
115 -29.0606 2.00000
116 -29.0103 2.00000
117 -28.9085 2.00000
118 -28.8025 2.00000
119 -28.7988 2.00000
120 -28.7026 2.00000
121 -28.7001 2.00000
122 -28.6986 2.00000
123 -28.6963 2.00000
124 -28.6750 2.00000
125 -28.6628 2.00000
126 -28.6503 2.00000
127 -28.6477 2.00000
128 -28.6467 2.00000
129 -28.6454 2.00000
130 -28.6437 2.00000
131 -28.6430 2.00000
132 -28.6413 2.00000
133 -28.6406 2.00000
134 -28.6214 2.00000
135 -28.6126 2.00000
136 -28.6094 2.00000
137 -28.6034 2.00000
138 -28.5883 2.00000
139 -28.5593 2.00000
140 -28.5569 2.00000
141 -28.5560 2.00000
142 -28.5523 2.00000
143 -28.5497 2.00000
144 -28.5482 2.00000
145 -28.5412 2.00000
146 -28.5374 2.00000
147 -28.5361 2.00000
148 -28.5308 2.00000
149 -28.5293 2.00000
150 -28.5247 2.00000
151 -28.5236 2.00000
152 -28.5221 2.00000
153 -28.5204 2.00000
154 -28.5174 2.00000
155 -28.5151 2.00000
156 -28.5105 2.00000
157 -28.5081 2.00000
158 -28.5019 2.00000
159 -28.4984 2.00000
160 -28.4892 2.00000
161 -28.4846 2.00000
162 -28.4797 2.00000
163 -28.4579 2.00000
164 -28.4497 2.00000
165 -28.4345 2.00000
166 -28.4309 2.00000
167 -28.4306 2.00000
168 -28.4288 2.00000
169 -28.4218 2.00000
170 -28.4206 2.00000
171 -28.4162 2.00000
172 -28.4117 2.00000
173 -28.4057 2.00000
174 -28.4000 2.00000
175 -28.3830 2.00000
176 -28.3743 2.00000
177 -28.3544 2.00000
178 -28.3446 2.00000
179 -28.3309 2.00000
180 -28.3267 2.00000
181 -28.3178 2.00000
182 -28.3102 2.00000
183 -28.2991 2.00000
184 -28.2876 2.00000
185 -28.2858 2.00000
186 -28.2840 2.00000
187 -28.2822 2.00000
188 -28.2797 2.00000
189 -28.2745 2.00000
190 -28.2645 2.00000
191 -28.2511 2.00000
192 -28.2367 2.00000
193 -28.2262 2.00000
194 -28.2193 2.00000
195 -28.2064 2.00000
196 -28.2013 2.00000
197 -28.1969 2.00000
198 -28.1919 2.00000
199 -28.1890 2.00000
200 -28.1807 2.00000
201 -28.1725 2.00000
202 -28.1708 2.00000
203 -28.1704 2.00000
204 -28.1697 2.00000
205 -28.1637 2.00000
206 -28.1620 2.00000
207 -28.1603 2.00000
208 -28.1575 2.00000
209 -28.1562 2.00000
210 -28.1529 2.00000
211 -28.1509 2.00000
212 -28.1386 2.00000
213 -28.1356 2.00000
214 -28.1291 2.00000
215 -28.1173 2.00000
216 -28.1036 2.00000
217 -28.0991 2.00000
218 -28.0930 2.00000
219 -28.0860 2.00000
220 -28.0779 2.00000
221 -28.0757 2.00000
222 -28.0730 2.00000
223 -28.0669 2.00000
224 -28.0625 2.00000
225 -28.0602 2.00000
226 -28.0577 2.00000
227 -28.0554 2.00000
228 -28.0527 2.00000
229 -28.0438 2.00000
230 -28.0391 2.00000
231 -28.0340 2.00000
232 -28.0298 2.00000
233 -28.0257 2.00000
234 -28.0228 2.00000
235 -28.0138 2.00000
236 -28.0107 2.00000
237 -28.0036 2.00000
238 -28.0025 2.00000
239 -27.9921 2.00000
240 -27.9900 2.00000
241 -27.9871 2.00000
242 -27.9856 2.00000
243 -27.9771 2.00000
244 -27.9731 2.00000
245 -27.9684 2.00000
246 -27.9638 2.00000
247 -27.9570 2.00000
248 -27.9458 2.00000
249 -27.9378 2.00000
250 -27.9303 2.00000
251 -27.9284 2.00000
252 -27.9248 2.00000
253 -27.9148 2.00000
254 -27.9070 2.00000
255 -27.8982 2.00000
256 -27.8928 2.00000
257 -27.8891 2.00000
258 -27.8837 2.00000
259 -27.8833 2.00000
260 -27.8764 2.00000
261 -27.8713 2.00000
262 -27.8681 2.00000
263 -27.8666 2.00000
264 -27.8629 2.00000
265 -27.8589 2.00000
266 -27.8575 2.00000
267 -27.8439 2.00000
268 -27.8427 2.00000
269 -27.8411 2.00000
270 -27.8385 2.00000
271 -27.8375 2.00000
272 -27.8337 2.00000
273 -27.8320 2.00000
274 -27.8309 2.00000
275 -27.8283 2.00000
276 -27.8274 2.00000
277 -27.8248 2.00000
278 -27.8228 2.00000
279 -27.8169 2.00000
280 -27.8125 2.00000
281 -27.8115 2.00000
282 -27.8034 2.00000
283 -27.7959 2.00000
284 -27.7891 2.00000
285 -27.7856 2.00000
286 -27.7843 2.00000
287 -27.7751 2.00000
288 -27.7723 2.00000
289 -27.7621 2.00000
290 -27.7526 2.00000
291 -27.7444 2.00000
292 -27.7421 2.00000
293 -27.7358 2.00000
294 -27.7346 2.00000
295 -27.7301 2.00000
296 -27.7280 2.00000
297 -27.7246 2.00000
298 -27.7223 2.00000
299 -27.7196 2.00000
300 -27.7132 2.00000
301 -27.7093 2.00000
302 -27.7090 2.00000
303 -27.7075 2.00000
304 -27.7034 2.00000
305 -27.6978 2.00000
306 -27.6925 2.00000
307 -27.6873 2.00000
308 -27.6846 2.00000
309 -27.6816 2.00000
310 -27.6769 2.00000
311 -27.6747 2.00000
312 -27.6715 2.00000
313 -27.6694 2.00000
314 -27.6655 2.00000
315 -27.6617 2.00000
316 -27.6605 2.00000
317 -27.6565 2.00000
318 -27.6544 2.00000
319 -27.6528 2.00000
320 -27.6467 2.00000
321 -27.6444 2.00000
322 -27.6437 2.00000
323 -27.6414 2.00000
324 -27.6387 2.00000
325 -27.6359 2.00000
326 -27.6311 2.00000
327 -27.6254 2.00000
328 -27.6175 2.00000
329 -27.6151 2.00000
330 -27.6019 2.00000
331 -27.5961 2.00000
332 -27.5954 2.00000
333 -27.5919 2.00000
334 -27.5861 2.00000
335 -27.5828 2.00000
336 -27.5802 2.00000
337 -27.5777 2.00000
338 -27.5745 2.00000
339 -27.5680 2.00000
340 -27.5661 2.00000
341 -27.5579 2.00000
342 -27.5568 2.00000
343 -27.5518 2.00000
344 -27.5485 2.00000
345 -27.5466 2.00000
346 -27.5460 2.00000
347 -27.5451 2.00000
348 -27.5431 2.00000
349 -27.5385 2.00000
350 -27.5374 2.00000
351 -27.5259 2.00000
352 -27.5251 2.00000
353 -27.5191 2.00000
354 -27.5174 2.00000
355 -27.5146 2.00000
356 -27.5104 2.00000
357 -27.5015 2.00000
358 -27.5008 2.00000
359 -27.4986 2.00000
360 -27.4918 2.00000
361 -27.4869 2.00000
362 -27.4831 2.00000
363 -27.4818 2.00000
364 -27.4794 2.00000
365 -27.4771 2.00000
366 -27.4746 2.00000
367 -27.4740 2.00000
368 -27.4721 2.00000
369 -27.4703 2.00000
370 -27.4698 2.00000
371 -27.4674 2.00000
372 -27.4636 2.00000
373 -27.4605 2.00000
374 -27.4585 2.00000
375 -27.4558 2.00000
376 -27.4534 2.00000
377 -27.4514 2.00000
378 -27.4464 2.00000
379 -27.4451 2.00000
380 -27.4448 2.00000
381 -27.4442 2.00000
382 -27.4437 2.00000
383 -27.4429 2.00000
384 -27.4355 2.00000
385 -27.4304 2.00000
386 -27.4217 2.00000
387 -27.4168 2.00000
388 -27.4040 2.00000
389 -27.3954 2.00000
390 -27.3922 2.00000
391 -27.3918 2.00000
392 -27.3865 2.00000
393 -27.3831 2.00000
394 -27.3722 2.00000
395 -27.3673 2.00000
396 -27.3650 2.00000
397 -27.3612 2.00000
398 -27.3574 2.00000
399 -27.3573 2.00000
400 -27.3563 2.00000
401 -27.3556 2.00000
402 -27.3547 2.00000
403 -27.3539 2.00000
404 -27.3535 2.00000
405 -27.3519 2.00000
406 -27.3443 2.00000
407 -27.3358 2.00000
408 -27.3355 2.00000
409 -27.3350 2.00000
410 -27.3343 2.00000
411 -27.3326 2.00000
412 -27.3277 2.00000
413 -27.3271 2.00000
414 -27.3201 2.00000
415 -27.3083 2.00000
416 -27.3051 2.00000
417 -27.3023 2.00000
418 -27.3017 2.00000
419 -27.3016 2.00000
420 -27.2932 2.00000
421 -27.2423 2.00000
422 -27.2001 2.00000
423 -27.0061 2.00000
424 -26.9840 2.00000
425 -26.9053 2.00000
426 -26.8900 2.00000
427 -26.8377 2.00000
428 -26.4548 2.00000
429 -26.2803 2.00000
430 -25.8926 2.00000
431 -25.8440 2.00000
432 -24.9832 2.00000
433 -14.7544 2.00000
434 -14.7534 2.00000
435 -14.6123 2.00000
436 -14.6107 2.00000
437 -14.5641 2.00000
438 0.6034 2.00000
439 0.6274 2.00000
440 0.6285 2.00000
441 0.8185 2.00000
442 1.0527 2.00000
443 1.0696 2.00000
444 1.5124 2.00000
445 1.6178 2.00000
446 1.7049 2.00000
447 1.8169 2.00000
448 1.8216 2.00000
449 1.9110 2.00000
450 1.9535 2.00000
451 2.0290 2.00000
452 2.0294 2.00000
453 2.1066 2.00000
454 2.1641 2.00000
455 2.1896 2.00000
456 2.2176 2.00000
457 2.2251 2.00000
458 2.2339 2.00000
459 2.2416 2.00000
460 2.2440 2.00000
461 2.2477 2.00000
462 2.2508 2.00000
463 2.2548 2.00000
464 2.2634 2.00000
465 2.2651 2.00000
466 2.2838 2.00000
467 2.3153 2.00000
468 2.3365 2.00000
469 2.4703 2.00000
470 2.4872 2.00000
471 2.5037 2.00000
472 2.5413 2.00000
473 2.5579 2.00000
474 2.5690 2.00000
475 2.5780 2.00000
476 2.6107 2.00000
477 2.6178 2.00000
478 2.6253 2.00000
479 2.6406 2.00000
480 2.6469 2.00000
481 2.6496 2.00000
482 2.6505 2.00000
483 2.6547 2.00000
484 2.6592 2.00000
485 2.6606 2.00000
486 2.6703 2.00000
487 2.6839 2.00000
488 2.7017 2.00000
489 2.7037 2.00000
490 2.7114 2.00000
491 2.7291 2.00000
492 2.7350 2.00000
493 2.7597 2.00000
494 2.7759 2.00000
495 2.7979 2.00000
496 2.7997 2.00000
497 2.8433 2.00000
498 2.8516 2.00000
499 2.8882 2.00000
500 2.9064 2.00000
501 2.9242 2.00000
502 2.9365 2.00000
503 2.9550 2.00000
504 2.9834 2.00000
505 2.9941 2.00000
506 3.0148 2.00000
507 3.0285 2.00000
508 3.0426 2.00000
509 3.0543 2.00000
510 3.0583 2.00000
511 3.0716 2.00000
512 3.0814 2.00000
513 3.1123 2.00000
514 3.1370 2.00000
515 3.1634 2.00000
516 3.1670 2.00000
517 3.1751 2.00000
518 3.1976 2.00000
519 3.2041 2.00000
520 3.2238 2.00000
521 3.2369 2.00000
522 3.2594 2.00000
523 3.2777 2.00000
524 3.3115 2.00000
525 3.3456 2.00000
526 3.3551 2.00000
527 3.3624 2.00000
528 3.3808 2.00000
529 3.3933 2.00000
530 3.4246 2.00000
531 3.4321 2.00000
532 3.4339 2.00000
533 3.4586 2.00000
534 3.4675 2.00000
535 3.4781 2.00000
536 3.4911 2.00000
537 3.4956 2.00000
538 3.5280 2.00000
539 3.5543 2.00000
540 3.5787 2.00000
541 3.6102 2.00000
542 3.6196 2.00000
543 3.6471 2.00000
544 3.6696 2.00000
545 3.6717 2.00000
546 3.6770 2.00000
547 3.6782 2.00000
548 3.6951 2.00000
549 3.7133 2.00000
550 3.7445 2.00000
551 3.7498 2.00000
552 3.7678 2.00000
553 3.7765 2.00000
554 3.7980 2.00000
555 3.8110 2.00000
556 3.8335 2.00000
557 3.8407 2.00000
558 3.8618 2.00000
559 3.8985 2.00000
560 3.9344 2.00000
561 3.9596 2.00000
562 3.9657 2.00000
563 3.9751 2.00000
564 3.9755 2.00000
565 3.9827 2.00000
566 3.9936 2.00000
567 3.9984 2.00000
568 4.0017 2.00000
569 4.0056 2.00000
570 4.0122 2.00000
571 4.0191 2.00000
572 4.0264 2.00000
573 4.0370 2.00000
574 4.0442 2.00000
575 4.0507 2.00000
576 4.0519 2.00000
577 4.0566 2.00000
578 4.0655 2.00000
579 4.0679 2.00000
580 4.0709 2.00000
581 4.0730 2.00000
582 4.0764 2.00000
583 4.0895 2.00000
584 4.0988 2.00000
585 4.1057 2.00000
586 4.1363 2.00000
587 4.1686 2.00000
588 4.1824 2.00000
589 4.1948 2.00000
590 4.2216 2.00000
591 4.2468 2.00000
592 4.2518 2.00000
593 4.2588 2.00000
594 4.2724 2.00000
595 4.2806 2.00000
596 4.2815 2.00000
597 4.2942 2.00000
598 4.2952 2.00000
599 4.2964 2.00000
600 4.3080 2.00000
601 4.3239 2.00000
602 4.3603 2.00000
603 4.3742 2.00000
604 4.3849 2.00000
605 4.3903 2.00000
606 4.3934 2.00000
607 4.4155 2.00000
608 4.4415 2.00000
609 4.4756 2.00000
610 4.4909 2.00000
611 4.5013 2.00000
612 4.5324 2.00000
613 4.5602 2.00000
614 4.5758 2.00000
615 4.6015 2.00000
616 4.6029 2.00000
617 4.6263 2.00000
618 4.6658 2.00000
619 4.7043 2.00000
620 4.7215 2.00000
621 4.7340 2.00000
622 4.7555 2.00000
623 4.7637 2.00000
624 4.7873 2.00000
625 4.8012 2.00000
626 4.8120 2.00000
627 4.8130 2.00000
628 4.8207 2.00000
629 4.8378 2.00000
630 4.8602 2.00000
631 4.8738 2.00000
632 4.8870 2.00000
633 4.9003 2.00000
634 4.9081 2.00000
635 4.9178 2.00000
636 4.9420 2.00000
637 4.9475 2.00000
638 4.9542 2.00000
639 4.9644 2.00000
640 4.9745 2.00000
641 4.9814 2.00000
642 4.9943 2.00000
643 4.9952 2.00000
644 5.0081 2.00000
645 5.0514 2.00000
646 5.0610 2.00000
647 5.0777 2.00000
648 5.0901 2.00000
649 5.0962 2.00000
650 5.0978 2.00000
651 5.1287 2.00000
652 5.1554 2.00000
653 5.1747 2.00000
654 5.1965 2.00000
655 5.2110 2.00000
656 5.2221 2.00000
657 5.2470 2.00000
658 5.2611 2.00000
659 5.2661 2.00000
660 5.2706 2.00000
661 5.2962 2.00000
662 5.3016 2.00000
663 5.3176 2.00000
664 5.3284 2.00000
665 5.3429 2.00000
666 5.3587 2.00000
667 5.3808 2.00000
668 5.3924 2.00000
669 5.4120 2.00000
670 5.4298 2.00000
671 5.4438 2.00000
672 5.4513 2.00000
673 5.4777 2.00000
674 5.4928 2.00000
675 5.5117 2.00000
676 5.5206 2.00000
677 5.5400 2.00000
678 5.5441 2.00000
679 5.5511 2.00000
680 5.5603 2.00000
681 5.5812 2.00000
682 5.5921 2.00000
683 5.5980 2.00000
684 5.6037 2.00000
685 5.6233 2.00000
686 5.6395 2.00000
687 5.6415 2.00000
688 5.6526 2.00000
689 5.6680 2.00000
690 5.6751 2.00000
691 5.6855 2.00000
692 5.6898 2.00000
693 5.7056 2.00000
694 5.7227 2.00000
695 5.7360 2.00000
696 5.7524 2.00000
697 5.7597 2.00000
698 5.7928 2.00000
699 5.8031 2.00000
700 5.8172 2.00000
701 5.8293 2.00000
702 5.8543 2.00000
703 5.8645 2.00000
704 5.8699 2.00000
705 5.8929 2.00000
706 5.9030 2.00000
707 5.9249 2.00000
708 5.9466 2.00000
709 5.9668 2.00000
710 5.9866 2.00000
711 6.0049 2.00000
712 6.0364 2.00000
713 6.0494 2.00000
714 6.0595 2.00000
715 6.0816 2.00000
716 6.0934 2.00000
717 6.1159 2.00000
718 6.1459 2.00000
719 6.1947 2.00000
720 6.2077 2.00000
721 6.2220 2.00000
722 6.2247 2.00000
723 6.2315 2.00000
724 6.2371 2.00000
725 6.2630 2.00000
726 6.2958 2.00000
727 6.2993 2.00000
728 6.3280 2.00000
729 6.3468 2.00000
730 6.4158 2.00000
731 6.4297 2.00000
732 6.4482 2.00001
733 6.4491 2.00001
734 6.4766 2.00002
735 6.4879 2.00002
736 6.5047 2.00004
737 6.5203 2.00007
738 6.5324 2.00009
739 6.5477 2.00015
740 6.5653 2.00024
741 6.5798 2.00035
742 6.6111 2.00079
743 6.6407 2.00161
744 6.6713 2.00319
745 6.7291 2.01001
746 6.7332 2.01077
747 6.7918 2.02706
748 6.8243 2.04051
749 6.8335 2.04472
750 6.8507 2.05265
751 6.8532 2.05377
752 6.8534 2.05387
753 6.8610 2.05724
754 6.9050 2.07059
755 6.9155 2.07080
756 6.9327 2.06699
757 6.9963 1.98088
758 7.0182 1.91387
759 7.0279 1.87720
760 7.0337 1.85290
761 7.0530 1.75952
762 7.0704 1.65985
763 7.0832 1.57704
764 7.1088 1.39155
765 7.1303 1.22018
766 7.1724 0.86615
767 7.2042 0.60927
768 7.2124 0.54728
769 7.2326 0.40520
770 7.2359 0.38374
771 7.2589 0.24723
772 7.3387 -0.02636
773 7.3608 -0.05440
774 7.3879 -0.06936
775 7.4029 -0.07090
776 7.4342 -0.06439
777 7.4472 -0.05937
778 7.4807 -0.04423
779 7.5021 -0.03472
780 7.5035 -0.03413
781 7.5402 -0.02065
782 7.5803 -0.01069
783 7.5943 -0.00829
784 7.5944 -0.00828
785 7.6041 -0.00689
786 7.6361 -0.00361
787 7.6575 -0.00227
788 7.6611 -0.00209
789 7.6779 -0.00142
790 7.6870 -0.00114
791 7.6952 -0.00094
792 7.7245 -0.00045
793 7.7367 -0.00032
794 7.7847 -0.00008
795 7.7974 -0.00006
796 7.8124 -0.00004
797 7.8364 -0.00002
798 7.8433 -0.00001
799 7.8541 -0.00001
800 7.8796 -0.00000
801 7.9008 -0.00000
802 7.9184 -0.00000
803 7.9591 -0.00000
804 7.9626 -0.00000
805 7.9963 -0.00000
806 8.0103 -0.00000
807 8.0303 -0.00000
808 8.0532 -0.00000
809 8.0608 -0.00000
810 8.0680 -0.00000
811 8.0775 -0.00000
812 8.0932 -0.00000
813 8.0972 -0.00000
814 8.1350 -0.00000
815 8.1416 -0.00000
816 8.1662 -0.00000
817 8.1794 -0.00000
818 8.1959 -0.00000
819 8.2336 -0.00000
820 8.2485 -0.00000
821 8.2602 -0.00000
822 8.2798 -0.00000
823 8.2899 -0.00000
824 8.3142 -0.00000
825 8.3171 -0.00000
826 8.3205 -0.00000
827 8.3344 -0.00000
828 8.3368 -0.00000
829 8.3427 -0.00000
830 8.3614 -0.00000
831 8.3641 -0.00000
832 8.3730 -0.00000
833 8.3740 -0.00000
834 8.3864 -0.00000
835 8.3909 -0.00000
836 8.4021 -0.00000
837 8.4074 -0.00000
838 8.4188 -0.00000
839 8.4279 -0.00000
840 8.4308 -0.00000
841 8.4366 -0.00000
842 8.4611 -0.00000
843 8.4733 -0.00000
844 8.4878 -0.00000
845 8.4973 -0.00000
846 8.5181 -0.00000
847 8.5209 -0.00000
848 8.5284 -0.00000
849 8.5395 -0.00000
850 8.5449 -0.00000
851 8.5553 -0.00000
852 8.5617 -0.00000
853 8.5833 -0.00000
854 8.5937 -0.00000
855 8.6072 -0.00000
856 8.6168 -0.00000
857 8.6340 -0.00000
858 8.6455 -0.00000
859 8.6527 -0.00000
860 8.6651 -0.00000
861 8.6700 -0.00000
862 8.6810 -0.00000
863 8.6896 -0.00000
864 8.7045 -0.00000
865 8.7099 -0.00000
866 8.7247 -0.00000
867 8.7267 -0.00000
868 8.7333 -0.00000
869 8.7420 -0.00000
870 8.7520 -0.00000
871 8.7602 -0.00000
872 8.7649 -0.00000
873 8.7673 -0.00000
874 8.7743 -0.00000
875 8.7795 -0.00000
876 8.7946 -0.00000
877 8.8114 -0.00000
878 8.8222 -0.00000
879 8.8339 -0.00000
880 8.8418 -0.00000
881 8.8753 -0.00000
882 8.9064 -0.00000
883 8.9203 -0.00000
884 8.9532 -0.00000
885 8.9789 -0.00000
886 8.9871 -0.00000
887 9.0070 -0.00000
888 9.0181 -0.00000
889 9.0383 -0.00000
890 9.0396 -0.00000
891 9.0462 -0.00000
892 9.0836 -0.00000
893 9.0935 -0.00000
894 9.1086 -0.00000
895 9.1303 -0.00000
896 9.1484 -0.00000
897 9.1756 -0.00000
898 9.1974 -0.00000
899 9.2016 -0.00000
900 9.2191 -0.00000
901 9.2249 -0.00000
902 9.2538 -0.00000
903 9.2730 -0.00000
904 9.2779 -0.00000
905 9.3068 -0.00000
906 9.3139 -0.00000
907 9.3268 -0.00000
908 9.3429 -0.00000
909 9.3479 -0.00000
910 9.3575 -0.00000
911 9.3604 -0.00000
912 9.3703 -0.00000
913 9.3765 -0.00000
914 9.3802 -0.00000
915 9.3952 -0.00000
916 9.4127 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -55.4402 2.00000
2 -54.2735 2.00000
3 -54.2461 2.00000
4 -54.0592 2.00000
5 -54.0573 2.00000
6 -54.0545 2.00000
7 -54.0536 2.00000
8 -54.0501 2.00000
9 -54.0006 2.00000
10 -53.9968 2.00000
11 -53.9953 2.00000
12 -53.9947 2.00000
13 -53.9534 2.00000
14 -53.9451 2.00000
15 -53.9427 2.00000
16 -53.9385 2.00000
17 -53.9132 2.00000
18 -53.8977 2.00000
19 -53.8937 2.00000
20 -53.8925 2.00000
21 -53.8907 2.00000
22 -53.8876 2.00000
23 -53.8854 2.00000
24 -53.8814 2.00000
25 -53.8770 2.00000
26 -53.8751 2.00000
27 -53.8731 2.00000
28 -53.8727 2.00000
29 -53.8713 2.00000
30 -53.8700 2.00000
31 -53.8662 2.00000
32 -53.8620 2.00000
33 -53.8616 2.00000
34 -53.8600 2.00000
35 -53.8572 2.00000
36 -53.8543 2.00000
37 -53.8479 2.00000
38 -53.8459 2.00000
39 -53.8416 2.00000
40 -53.8411 2.00000
41 -53.8393 2.00000
42 -53.8392 2.00000
43 -53.8368 2.00000
44 -53.8365 2.00000
45 -53.8332 2.00000
46 -53.8296 2.00000
47 -53.8241 2.00000
48 -53.8231 2.00000
49 -53.8220 2.00000
50 -53.8183 2.00000
51 -53.8119 2.00000
52 -53.7999 2.00000
53 -53.7959 2.00000
54 -53.7957 2.00000
55 -53.7946 2.00000
56 -53.7941 2.00000
57 -53.7939 2.00000
58 -53.7835 2.00000
59 -53.7814 2.00000
60 -53.7801 2.00000
61 -53.7778 2.00000
62 -53.7758 2.00000
63 -53.7697 2.00000
64 -53.7671 2.00000
65 -53.7631 2.00000
66 -53.7590 2.00000
67 -53.7538 2.00000
68 -53.7440 2.00000
69 -53.7434 2.00000
70 -53.7386 2.00000
71 -53.7357 2.00000
72 -53.7252 2.00000
73 -53.7248 2.00000
74 -53.7247 2.00000
75 -53.7238 2.00000
76 -53.7190 2.00000
77 -53.7156 2.00000
78 -53.7125 2.00000
79 -53.7076 2.00000
80 -53.7032 2.00000
81 -53.7003 2.00000
82 -53.6880 2.00000
83 -53.6870 2.00000
84 -53.6866 2.00000
85 -53.6863 2.00000
86 -53.6801 2.00000
87 -53.6622 2.00000
88 -53.6559 2.00000
89 -53.6464 2.00000
90 -53.6416 2.00000
91 -53.6352 2.00000
92 -53.6088 2.00000
93 -53.5831 2.00000
94 -53.5628 2.00000
95 -53.5467 2.00000
96 -53.5457 2.00000
97 -53.5437 2.00000
98 -53.5414 2.00000
99 -53.5290 2.00000
100 -53.5218 2.00000
101 -53.5207 2.00000
102 -53.5195 2.00000
103 -53.5168 2.00000
104 -53.4491 2.00000
105 -53.4406 2.00000
106 -53.1646 2.00000
107 -53.1459 2.00000
108 -52.8051 2.00000
109 -32.1486 2.00000
110 -31.0745 2.00000
111 -30.3126 2.00000
112 -30.2449 2.00000
113 -29.8958 2.00000
114 -29.0788 2.00000
115 -29.0659 2.00000
116 -29.0042 2.00000
117 -28.9072 2.00000
118 -28.8053 2.00000
119 -28.8043 2.00000
120 -28.7208 2.00000
121 -28.7207 2.00000
122 -28.7180 2.00000
123 -28.7164 2.00000
124 -28.7151 2.00000
125 -28.7137 2.00000
126 -28.7103 2.00000
127 -28.7090 2.00000
128 -28.6851 2.00000
129 -28.6787 2.00000
130 -28.6355 2.00000
131 -28.6162 2.00000
132 -28.6139 2.00000
133 -28.6059 2.00000
134 -28.6039 2.00000
135 -28.6030 2.00000
136 -28.5974 2.00000
137 -28.5956 2.00000
138 -28.5713 2.00000
139 -28.5437 2.00000
140 -28.5312 2.00000
141 -28.5263 2.00000
142 -28.5255 2.00000
143 -28.5226 2.00000
144 -28.5212 2.00000
145 -28.5207 2.00000
146 -28.5190 2.00000
147 -28.5179 2.00000
148 -28.5166 2.00000
149 -28.5129 2.00000
150 -28.5102 2.00000
151 -28.5030 2.00000
152 -28.4998 2.00000
153 -28.4957 2.00000
154 -28.4953 2.00000
155 -28.4912 2.00000
156 -28.4775 2.00000
157 -28.4711 2.00000
158 -28.4694 2.00000
159 -28.4673 2.00000
160 -28.4599 2.00000
161 -28.4533 2.00000
162 -28.4492 2.00000
163 -28.4484 2.00000
164 -28.4402 2.00000
165 -28.4323 2.00000
166 -28.4250 2.00000
167 -28.4176 2.00000
168 -28.4117 2.00000
169 -28.4044 2.00000
170 -28.3994 2.00000
171 -28.3961 2.00000
172 -28.3955 2.00000
173 -28.3950 2.00000
174 -28.3920 2.00000
175 -28.3918 2.00000
176 -28.3917 2.00000
177 -28.3906 2.00000
178 -28.3845 2.00000
179 -28.3813 2.00000
180 -28.3776 2.00000
181 -28.3772 2.00000
182 -28.3570 2.00000
183 -28.3562 2.00000
184 -28.3479 2.00000
185 -28.3320 2.00000
186 -28.3244 2.00000
187 -28.3129 2.00000
188 -28.2981 2.00000
189 -28.2929 2.00000
190 -28.2915 2.00000
191 -28.2726 2.00000
192 -28.2682 2.00000
193 -28.2631 2.00000
194 -28.2542 2.00000
195 -28.2518 2.00000
196 -28.2451 2.00000
197 -28.2410 2.00000
198 -28.2352 2.00000
199 -28.2314 2.00000
200 -28.2266 2.00000
201 -28.2159 2.00000
202 -28.1894 2.00000
203 -28.1806 2.00000
204 -28.1684 2.00000
205 -28.1529 2.00000
206 -28.1406 2.00000
207 -28.1265 2.00000
208 -28.1256 2.00000
209 -28.1197 2.00000
210 -28.1128 2.00000
211 -28.1123 2.00000
212 -28.1120 2.00000
213 -28.1119 2.00000
214 -28.1109 2.00000
215 -28.1050 2.00000
216 -28.1012 2.00000
217 -28.0921 2.00000
218 -28.0874 2.00000
219 -28.0866 2.00000
220 -28.0764 2.00000
221 -28.0687 2.00000
222 -28.0666 2.00000
223 -28.0494 2.00000
224 -28.0321 2.00000
225 -28.0294 2.00000
226 -28.0258 2.00000
227 -28.0197 2.00000
228 -28.0141 2.00000
229 -28.0020 2.00000
230 -28.0017 2.00000
231 -27.9976 2.00000
232 -27.9878 2.00000
233 -27.9799 2.00000
234 -27.9730 2.00000
235 -27.9726 2.00000
236 -27.9526 2.00000
237 -27.9510 2.00000
238 -27.9480 2.00000
239 -27.9472 2.00000
240 -27.9464 2.00000
241 -27.9418 2.00000
242 -27.9367 2.00000
243 -27.9347 2.00000
244 -27.9330 2.00000
245 -27.9327 2.00000
246 -27.9313 2.00000
247 -27.9271 2.00000
248 -27.9240 2.00000
249 -27.9224 2.00000
250 -27.9199 2.00000
251 -27.9189 2.00000
252 -27.9128 2.00000
253 -27.9116 2.00000
254 -27.9104 2.00000
255 -27.9047 2.00000
256 -27.9020 2.00000
257 -27.9009 2.00000
258 -27.8992 2.00000
259 -27.8981 2.00000
260 -27.8963 2.00000
261 -27.8951 2.00000
262 -27.8938 2.00000
263 -27.8915 2.00000
264 -27.8911 2.00000
265 -27.8887 2.00000
266 -27.8858 2.00000
267 -27.8773 2.00000
268 -27.8761 2.00000
269 -27.8757 2.00000
270 -27.8718 2.00000
271 -27.8632 2.00000
272 -27.8625 2.00000
273 -27.8536 2.00000
274 -27.8475 2.00000
275 -27.8453 2.00000
276 -27.8360 2.00000
277 -27.8259 2.00000
278 -27.8250 2.00000
279 -27.8238 2.00000
280 -27.8232 2.00000
281 -27.8222 2.00000
282 -27.8198 2.00000
283 -27.8168 2.00000
284 -27.8131 2.00000
285 -27.8103 2.00000
286 -27.8049 2.00000
287 -27.8022 2.00000
288 -27.7972 2.00000
289 -27.7958 2.00000
290 -27.7952 2.00000
291 -27.7945 2.00000
292 -27.7927 2.00000
293 -27.7866 2.00000
294 -27.7740 2.00000
295 -27.7700 2.00000
296 -27.7669 2.00000
297 -27.7606 2.00000
298 -27.7593 2.00000
299 -27.7512 2.00000
300 -27.7427 2.00000
301 -27.7402 2.00000
302 -27.7396 2.00000
303 -27.7215 2.00000
304 -27.7197 2.00000
305 -27.7115 2.00000
306 -27.7012 2.00000
307 -27.6940 2.00000
308 -27.6907 2.00000
309 -27.6896 2.00000
310 -27.6829 2.00000
311 -27.6776 2.00000
312 -27.6674 2.00000
313 -27.6663 2.00000
314 -27.6576 2.00000
315 -27.6500 2.00000
316 -27.6483 2.00000
317 -27.6341 2.00000
318 -27.6323 2.00000
319 -27.6309 2.00000
320 -27.6255 2.00000
321 -27.6136 2.00000
322 -27.6117 2.00000
323 -27.6085 2.00000
324 -27.6069 2.00000
325 -27.6022 2.00000
326 -27.6009 2.00000
327 -27.6006 2.00000
328 -27.6001 2.00000
329 -27.5985 2.00000
330 -27.5974 2.00000
331 -27.5944 2.00000
332 -27.5935 2.00000
333 -27.5904 2.00000
334 -27.5881 2.00000
335 -27.5724 2.00000
336 -27.5721 2.00000
337 -27.5670 2.00000
338 -27.5634 2.00000
339 -27.5625 2.00000
340 -27.5603 2.00000
341 -27.5563 2.00000
342 -27.5541 2.00000
343 -27.5501 2.00000
344 -27.5416 2.00000
345 -27.5412 2.00000
346 -27.5358 2.00000
347 -27.5309 2.00000
348 -27.5283 2.00000
349 -27.5261 2.00000
350 -27.5242 2.00000
351 -27.5213 2.00000
352 -27.5207 2.00000
353 -27.5145 2.00000
354 -27.5123 2.00000
355 -27.5091 2.00000
356 -27.5076 2.00000
357 -27.4985 2.00000
358 -27.4940 2.00000
359 -27.4913 2.00000
360 -27.4894 2.00000
361 -27.4884 2.00000
362 -27.4868 2.00000
363 -27.4860 2.00000
364 -27.4843 2.00000
365 -27.4835 2.00000
366 -27.4832 2.00000
367 -27.4820 2.00000
368 -27.4801 2.00000
369 -27.4796 2.00000
370 -27.4778 2.00000
371 -27.4752 2.00000
372 -27.4719 2.00000
373 -27.4678 2.00000
374 -27.4671 2.00000
375 -27.4602 2.00000
376 -27.4583 2.00000
377 -27.4539 2.00000
378 -27.4522 2.00000
379 -27.4468 2.00000
380 -27.4434 2.00000
381 -27.4400 2.00000
382 -27.4343 2.00000
383 -27.4330 2.00000
384 -27.4286 2.00000
385 -27.4284 2.00000
386 -27.4279 2.00000
387 -27.4265 2.00000
388 -27.4254 2.00000
389 -27.4158 2.00000
390 -27.4093 2.00000
391 -27.4021 2.00000
392 -27.3941 2.00000
393 -27.3813 2.00000
394 -27.3713 2.00000
395 -27.3708 2.00000
396 -27.3701 2.00000
397 -27.3699 2.00000
398 -27.3670 2.00000
399 -27.3581 2.00000
400 -27.3564 2.00000
401 -27.3555 2.00000
402 -27.3544 2.00000
403 -27.3541 2.00000
404 -27.3539 2.00000
405 -27.3527 2.00000
406 -27.3454 2.00000
407 -27.3449 2.00000
408 -27.3272 2.00000
409 -27.3239 2.00000
410 -27.3234 2.00000
411 -27.3228 2.00000
412 -27.3222 2.00000
413 -27.3200 2.00000
414 -27.3061 2.00000
415 -27.3053 2.00000
416 -27.3043 2.00000
417 -27.3033 2.00000
418 -27.2971 2.00000
419 -27.2956 2.00000
420 -27.2874 2.00000
421 -27.2328 2.00000
422 -27.2126 2.00000
423 -27.0060 2.00000
424 -26.9853 2.00000
425 -26.9061 2.00000
426 -26.8866 2.00000
427 -26.8390 2.00000
428 -26.4542 2.00000
429 -26.2804 2.00000
430 -25.8947 2.00000
431 -25.8428 2.00000
432 -24.9831 2.00000
433 -14.7544 2.00000
434 -14.7535 2.00000
435 -14.6124 2.00000
436 -14.6107 2.00000
437 -14.5641 2.00000
438 0.6109 2.00000
439 0.8195 2.00000
440 1.1307 2.00000
441 1.1339 2.00000
442 1.1392 2.00000
443 1.1475 2.00000
444 1.5249 2.00000
445 1.5395 2.00000
446 1.5631 2.00000
447 1.5704 2.00000
448 1.6633 2.00000
449 1.8865 2.00000
450 1.9099 2.00000
451 1.9223 2.00000
452 1.9802 2.00000
453 2.0613 2.00000
454 2.0741 2.00000
455 2.1056 2.00000
456 2.1478 2.00000
457 2.3247 2.00000
458 2.3322 2.00000
459 2.3916 2.00000
460 2.4002 2.00000
461 2.4027 2.00000
462 2.4066 2.00000
463 2.4082 2.00000
464 2.4131 2.00000
465 2.4152 2.00000
466 2.4156 2.00000
467 2.4193 2.00000
468 2.4225 2.00000
469 2.4324 2.00000
470 2.4737 2.00000
471 2.4813 2.00000
472 2.5038 2.00000
473 2.5415 2.00000
474 2.6000 2.00000
475 2.6213 2.00000
476 2.6334 2.00000
477 2.6353 2.00000
478 2.6414 2.00000
479 2.6423 2.00000
480 2.6589 2.00000
481 2.6661 2.00000
482 2.6793 2.00000
483 2.6867 2.00000
484 2.7023 2.00000
485 2.7040 2.00000
486 2.7201 2.00000
487 2.7742 2.00000
488 2.7828 2.00000
489 2.8013 2.00000
490 2.8123 2.00000
491 2.8513 2.00000
492 2.8570 2.00000
493 2.8678 2.00000
494 2.8764 2.00000
495 2.8791 2.00000
496 2.8922 2.00000
497 2.9056 2.00000
498 2.9173 2.00000
499 2.9575 2.00000
500 2.9740 2.00000
501 2.9848 2.00000
502 3.0049 2.00000
503 3.0061 2.00000
504 3.0208 2.00000
505 3.0332 2.00000
506 3.0341 2.00000
507 3.0438 2.00000
508 3.0518 2.00000
509 3.0647 2.00000
510 3.0835 2.00000
511 3.0848 2.00000
512 3.0862 2.00000
513 3.0940 2.00000
514 3.1137 2.00000
515 3.1171 2.00000
516 3.1299 2.00000
517 3.1392 2.00000
518 3.1591 2.00000
519 3.1678 2.00000
520 3.1764 2.00000
521 3.2040 2.00000
522 3.2135 2.00000
523 3.2239 2.00000
524 3.2344 2.00000
525 3.2388 2.00000
526 3.2688 2.00000
527 3.2748 2.00000
528 3.3016 2.00000
529 3.3298 2.00000
530 3.3319 2.00000
531 3.3490 2.00000
532 3.3717 2.00000
533 3.3863 2.00000
534 3.4097 2.00000
535 3.4147 2.00000
536 3.4244 2.00000
537 3.4389 2.00000
538 3.4405 2.00000
539 3.5041 2.00000
540 3.5096 2.00000
541 3.5257 2.00000
542 3.5657 2.00000
543 3.5687 2.00000
544 3.6075 2.00000
545 3.6347 2.00000
546 3.6589 2.00000
547 3.6604 2.00000
548 3.6653 2.00000
549 3.6909 2.00000
550 3.7218 2.00000
551 3.7237 2.00000
552 3.7288 2.00000
553 3.7307 2.00000
554 3.7559 2.00000
555 3.7574 2.00000
556 3.7600 2.00000
557 3.7613 2.00000
558 3.7662 2.00000
559 3.7728 2.00000
560 3.7816 2.00000
561 3.7891 2.00000
562 3.7988 2.00000
563 3.8107 2.00000
564 3.8223 2.00000
565 3.8353 2.00000
566 3.8465 2.00000
567 3.8496 2.00000
568 3.8761 2.00000
569 3.8856 2.00000
570 3.9157 2.00000
571 3.9316 2.00000
572 3.9469 2.00000
573 3.9752 2.00000
574 3.9867 2.00000
575 3.9993 2.00000
576 4.0055 2.00000
577 4.0087 2.00000
578 4.0118 2.00000
579 4.0221 2.00000
580 4.0362 2.00000
581 4.0595 2.00000
582 4.0623 2.00000
583 4.0678 2.00000
584 4.0800 2.00000
585 4.0885 2.00000
586 4.0900 2.00000
587 4.0944 2.00000
588 4.0999 2.00000
589 4.1083 2.00000
590 4.1288 2.00000
591 4.1568 2.00000
592 4.1740 2.00000
593 4.1918 2.00000
594 4.1997 2.00000
595 4.2375 2.00000
596 4.2454 2.00000
597 4.2712 2.00000
598 4.2843 2.00000
599 4.3147 2.00000
600 4.3189 2.00000
601 4.3336 2.00000
602 4.3677 2.00000
603 4.3690 2.00000
604 4.3803 2.00000
605 4.4003 2.00000
606 4.4113 2.00000
607 4.4133 2.00000
608 4.4509 2.00000
609 4.4578 2.00000
610 4.4722 2.00000
611 4.4732 2.00000
612 4.5129 2.00000
613 4.5353 2.00000
614 4.5389 2.00000
615 4.5547 2.00000
616 4.5958 2.00000
617 4.6122 2.00000
618 4.6312 2.00000
619 4.6428 2.00000
620 4.6558 2.00000
621 4.6826 2.00000
622 4.6859 2.00000
623 4.7086 2.00000
624 4.7158 2.00000
625 4.7313 2.00000
626 4.7666 2.00000
627 4.7687 2.00000
628 4.7764 2.00000
629 4.7794 2.00000
630 4.7940 2.00000
631 4.8097 2.00000
632 4.8212 2.00000
633 4.8482 2.00000
634 4.8644 2.00000
635 4.8905 2.00000
636 4.8972 2.00000
637 4.9075 2.00000
638 4.9117 2.00000
639 4.9125 2.00000
640 4.9130 2.00000
641 4.9223 2.00000
642 4.9310 2.00000
643 4.9487 2.00000
644 4.9499 2.00000
645 4.9561 2.00000
646 4.9771 2.00000
647 4.9859 2.00000
648 4.9987 2.00000
649 5.0132 2.00000
650 5.0413 2.00000
651 5.0471 2.00000
652 5.0751 2.00000
653 5.0811 2.00000
654 5.0902 2.00000
655 5.1019 2.00000
656 5.1104 2.00000
657 5.1298 2.00000
658 5.1385 2.00000
659 5.1792 2.00000
660 5.2054 2.00000
661 5.2110 2.00000
662 5.2247 2.00000
663 5.2643 2.00000
664 5.2693 2.00000
665 5.2757 2.00000
666 5.3073 2.00000
667 5.3204 2.00000
668 5.3349 2.00000
669 5.3512 2.00000
670 5.3543 2.00000
671 5.3706 2.00000
672 5.3707 2.00000
673 5.3893 2.00000
674 5.3961 2.00000
675 5.4089 2.00000
676 5.4153 2.00000
677 5.4262 2.00000
678 5.4332 2.00000
679 5.4394 2.00000
680 5.4546 2.00000
681 5.4589 2.00000
682 5.4793 2.00000
683 5.4826 2.00000
684 5.5024 2.00000
685 5.5062 2.00000
686 5.5114 2.00000
687 5.5160 2.00000
688 5.5478 2.00000
689 5.5560 2.00000
690 5.5681 2.00000
691 5.5744 2.00000
692 5.5818 2.00000
693 5.6178 2.00000
694 5.6187 2.00000
695 5.6575 2.00000
696 5.6685 2.00000
697 5.6886 2.00000
698 5.7033 2.00000
699 5.7359 2.00000
700 5.7703 2.00000
701 5.7757 2.00000
702 5.8067 2.00000
703 5.8094 2.00000
704 5.8514 2.00000
705 5.9048 2.00000
706 5.9466 2.00000
707 5.9520 2.00000
708 5.9683 2.00000
709 6.0387 2.00000
710 6.0457 2.00000
711 6.0648 2.00000
712 6.1098 2.00000
713 6.1456 2.00000
714 6.1540 2.00000
715 6.1975 2.00000
716 6.2299 2.00000
717 6.2928 2.00000
718 6.2995 2.00000
719 6.3698 2.00000
720 6.3738 2.00000
721 6.4313 2.00000
722 6.4614 2.00001
723 6.4904 2.00003
724 6.4997 2.00003
725 6.5191 2.00006
726 6.5358 2.00010
727 6.5448 2.00013
728 6.5750 2.00031
729 6.5855 2.00041
730 6.5902 2.00046
731 6.6017 2.00062
732 6.6140 2.00085
733 6.6618 2.00260
734 6.6700 2.00311
735 6.6703 2.00313
736 6.6705 2.00314
737 6.6712 2.00319
738 6.6887 2.00460
739 6.7323 2.01059
740 6.7587 2.01656
741 6.7756 2.02149
742 6.8173 2.03741
743 6.8212 2.03914
744 6.8731 2.06222
745 6.8778 2.06398
746 6.9094 2.07088
747 6.9451 2.06022
748 6.9693 2.03443
749 7.0085 1.94647
750 7.0340 1.85146
751 7.0388 1.83013
752 7.0757 1.62620
753 7.0898 1.53181
754 7.1059 1.41397
755 7.1105 1.37900
756 7.1420 1.12260
757 7.1433 1.11206
758 7.1724 0.86669
759 7.1938 0.69093
760 7.2087 0.57514
761 7.2428 0.33987
762 7.2459 0.32151
763 7.2541 0.27350
764 7.2729 0.17669
765 7.3110 0.03492
766 7.3274 -0.00518
767 7.3381 -0.02538
768 7.3647 -0.05765
769 7.3801 -0.06686
770 7.3992 -0.07087
771 7.4054 -0.07080
772 7.4164 -0.06937
773 7.4293 -0.06603
774 7.4455 -0.06007
775 7.4579 -0.05469
776 7.4649 -0.05153
777 7.4871 -0.04132
778 7.5075 -0.03248
779 7.5124 -0.03048
780 7.5434 -0.01965
781 7.5546 -0.01652
782 7.5768 -0.01138
783 7.6097 -0.00618
784 7.6142 -0.00567
785 7.6416 -0.00321
786 7.6536 -0.00247
787 7.6799 -0.00135
788 7.6893 -0.00108
789 7.7075 -0.00069
790 7.7573 -0.00018
791 7.7662 -0.00014
792 7.7783 -0.00010
793 7.7893 -0.00007
794 7.7991 -0.00005
795 7.8041 -0.00005
796 7.8086 -0.00004
797 7.8103 -0.00004
798 7.8267 -0.00002
799 7.8282 -0.00002
800 7.8501 -0.00001
801 7.8520 -0.00001
802 7.8535 -0.00001
803 7.8964 -0.00000
804 7.9077 -0.00000
805 7.9409 -0.00000
806 7.9477 -0.00000
807 7.9564 -0.00000
808 7.9670 -0.00000
809 7.9815 -0.00000
810 7.9934 -0.00000
811 8.0219 -0.00000
812 8.0422 -0.00000
813 8.0709 -0.00000
814 8.0953 -0.00000
815 8.1400 -0.00000
816 8.1503 -0.00000
817 8.1520 -0.00000
818 8.1687 -0.00000
819 8.1921 -0.00000
820 8.2116 -0.00000
821 8.2160 -0.00000
822 8.2376 -0.00000
823 8.2408 -0.00000
824 8.2546 -0.00000
825 8.2585 -0.00000
826 8.2926 -0.00000
827 8.2985 -0.00000
828 8.3240 -0.00000
829 8.3357 -0.00000
830 8.3441 -0.00000
831 8.3532 -0.00000
832 8.3592 -0.00000
833 8.3679 -0.00000
834 8.3867 -0.00000
835 8.3893 -0.00000
836 8.4047 -0.00000
837 8.4157 -0.00000
838 8.4179 -0.00000
839 8.4206 -0.00000
840 8.4462 -0.00000
841 8.4608 -0.00000
842 8.5151 -0.00000
843 8.5417 -0.00000
844 8.5694 -0.00000
845 8.5755 -0.00000
846 8.5803 -0.00000
847 8.5994 -0.00000
848 8.6243 -0.00000
849 8.6361 -0.00000
850 8.6504 -0.00000
851 8.6523 -0.00000
852 8.6673 -0.00000
853 8.6739 -0.00000
854 8.6859 -0.00000
855 8.6989 -0.00000
856 8.7163 -0.00000
857 8.7335 -0.00000
858 8.7385 -0.00000
859 8.7506 -0.00000
860 8.7530 -0.00000
861 8.7607 -0.00000
862 8.7641 -0.00000
863 8.7653 -0.00000
864 8.7756 -0.00000
865 8.7830 -0.00000
866 8.7870 -0.00000
867 8.7997 -0.00000
868 8.8205 -0.00000
869 8.8218 -0.00000
870 8.8354 -0.00000
871 8.8446 -0.00000
872 8.8539 -0.00000
873 8.8796 -0.00000
874 8.8906 -0.00000
875 8.8914 -0.00000
876 8.8996 -0.00000
877 8.9187 -0.00000
878 8.9300 -0.00000
879 8.9362 -0.00000
880 8.9379 -0.00000
881 8.9404 -0.00000
882 8.9560 -0.00000
883 8.9933 -0.00000
884 8.9976 -0.00000
885 9.0258 -0.00000
886 9.0399 -0.00000
887 9.0452 -0.00000
888 9.0786 -0.00000
889 9.0968 -0.00000
890 9.1083 -0.00000
891 9.1349 -0.00000
892 9.1473 -0.00000
893 9.1552 -0.00000
894 9.1821 -0.00000
895 9.1848 -0.00000
896 9.2106 -0.00000
897 9.2474 -0.00000
898 9.2554 -0.00000
899 9.2655 -0.00000
900 9.2868 -0.00000
901 9.2978 -0.00000
902 9.3221 -0.00000
903 9.3480 -0.00000
904 9.3510 -0.00000
905 9.3747 -0.00000
906 9.3818 -0.00000
907 9.3843 -0.00000
908 9.4248 -0.00000
909 9.4519 -0.00000
910 9.4826 -0.00000
911 9.5053 -0.00000
912 9.5116 -0.00000
913 9.5275 -0.00000
914 9.5556 -0.00000
915 9.5574 -0.00000
916 9.5711 -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
-5.215 11.086 -0.000 0.007 0.000 0.000 0.007 -0.000
11.086 3.282 0.000 0.000 -0.000 -0.000 -0.016 0.000
-0.000 0.000 -17.768 0.001 0.001 8.539 -0.001 -0.001
0.007 0.000 0.001 -17.798 -0.001 -0.001 8.568 0.001
0.000 -0.000 0.001 -0.001 -17.768 -0.001 0.001 8.539
0.000 -0.000 8.539 -0.001 -0.001 5.965 0.000 0.000
0.007 -0.016 -0.001 8.568 0.001 0.000 5.952 -0.000
-0.000 0.000 -0.001 0.001 8.539 0.000 -0.000 5.965
0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.001 -0.000 -0.001 -0.000 -0.000 0.006 0.000 0.000
-0.021 0.011 0.000 0.008 -0.000 -0.000 0.003 0.000
-0.001 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.006
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.001 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.001 -0.000 -0.001 -0.000 -0.000 0.006 0.000 0.000
-0.022 0.011 0.000 0.008 -0.000 -0.000 0.002 0.000
-0.001 0.000 -0.000 0.000 -0.001 0.000 -0.000 0.006
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
1.996 -0.024 -0.000 -0.003 0.000 -0.000 -0.006 0.000 -0.001 -0.001 0.024 0.001 0.000 0.001 0.001 -0.019
-0.024 1.413 0.000 -0.042 -0.000 -0.000 0.108 0.000 0.002 0.000 0.112 -0.000 0.000 -0.001 -0.001 -0.148
-0.000 0.000 2.001 -0.000 -0.000 -0.021 0.000 -0.000 -0.000 -0.026 -0.000 -0.000 -0.000 0.000 0.001 0.000
-0.003 -0.042 -0.000 2.001 0.000 0.000 -0.013 -0.000 0.000 0.000 0.014 -0.000 0.000 -0.000 -0.000 -0.039
0.000 -0.000 -0.000 0.000 2.001 -0.000 -0.000 -0.021 0.000 -0.000 0.000 -0.026 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.021 0.000 -0.000 0.061 -0.000 0.000 -0.000 -0.099 0.000 0.001 -0.000 0.000 0.168 0.000
-0.006 0.108 0.000 -0.013 -0.000 -0.000 0.038 0.000 -0.000 0.000 -0.087 -0.000 -0.000 -0.000 -0.000 0.146
0.000 0.000 -0.000 -0.000 -0.021 0.000 0.000 0.062 0.000 0.001 -0.000 -0.099 -0.000 -0.000 -0.000 -0.000
-0.001 0.002 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.708 -0.003 -0.000 0.003 0.000 -0.787 0.001 0.000
-0.001 0.000 -0.026 0.000 -0.000 -0.099 0.000 0.001 -0.003 0.858 0.001 0.004 0.000 0.001 -0.830 -0.000
0.024 0.112 -0.000 0.014 0.000 0.000 -0.087 -0.000 -0.000 0.001 0.774 -0.001 0.000 0.000 -0.000 -0.979
0.001 -0.000 -0.000 -0.000 -0.026 0.001 -0.000 -0.099 0.003 0.004 -0.001 0.858 0.000 -0.001 -0.001 0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.900 0.000 0.000 -0.000
0.001 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.787 0.001 0.000 -0.001 0.000 1.766 -0.001 -0.001
0.001 -0.001 0.001 -0.000 -0.000 0.168 -0.000 -0.000 0.001 -0.830 -0.000 -0.001 0.000 -0.001 1.732 0.001
-0.019 -0.148 0.000 -0.039 -0.000 0.000 0.146 -0.000 0.000 -0.000 -0.979 0.000 -0.000 -0.001 0.001 1.833
-0.001 0.001 -0.000 0.000 0.001 -0.000 0.000 0.168 -0.001 -0.001 0.000 -0.830 0.000 0.001 0.001 -0.001
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -1.157 0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 0.6526: real time 0.6597
FORLOC: cpu time 0.2429: real time 0.2429
FORNL : cpu time 13.9491: real time 13.9470
STRESS: cpu time 37.3874: real time 37.3897
FORCOR: cpu time 0.3655: real time 0.3654
FORHAR: cpu time 0.2266: real time 0.2265
MIXING: cpu time 0.0559: real time 0.0560
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
Ewald 564321.90567564340.94886************ -385.32606 -585.85655 553.55490
Hartree622102.14080622124.31172************ -232.46249 -414.99371 403.92842
E(xc) -7329.58268 -7329.56737 -7335.77397 -0.96140 -0.44235 0.39799
Local ************************************ 640.22019 1002.03202 -961.14834
n-local -2722.37569 -2721.86389 -2752.60972 -10.05446 -4.88585 4.57068
augment 3843.61729 3843.75089 3843.67502 -0.26623 0.40372 -0.07245
Kinetic 27444.16497 27445.64260 27457.58303 -2.52377 -1.92927 2.94947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -45.5387337 -45.4245226 -22.4407769 8.6257872 -5.6719829 4.1806741
in kB -28.6980947 -28.6261199 -14.1419729 5.4358924 -3.5744319 2.6346227
external PRESSURE = -23.8220625 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.458E+00 0.434E+00 0.653E+04 0.442E+00 -.440E+00 -.652E+04 -.696E-02 0.697E-02 -.816E+01 0.207E-01 0.112E-02 -.108E-02
0.578E+03 0.381E+03 -.602E+04 -.582E+03 -.376E+03 0.602E+04 0.300E+00 -.645E+01 0.290E+01 0.137E-01 0.205E-01 0.706E-01
0.301E+01 -.290E+01 -.662E+03 -.308E+01 0.297E+01 0.662E+03 0.247E-01 -.235E-01 0.466E-01 0.310E-02 -.242E-02 -.364E-01
-.117E+00 -.123E+01 0.568E+03 0.106E+00 0.121E+01 -.568E+03 0.141E-01 0.244E-01 0.476E-01 -.431E-03 0.874E-05 -.391E-01
0.289E+00 -.281E+00 0.180E+04 -.312E+00 0.302E+00 -.180E+04 0.159E-01 -.156E-01 0.145E+00 0.506E-03 -.694E-04 -.481E-01
0.191E+00 -.108E+02 -.189E+04 -.346E-01 0.109E+02 0.189E+04 -.536E-01 -.294E-01 0.109E+00 0.109E-02 -.228E-02 -.546E-01
0.293E+03 -.280E+03 -.588E+04 -.295E+03 0.282E+03 0.588E+04 0.239E+00 -.339E+00 0.533E+01 0.174E-01 -.169E-01 -.429E-02
-.179E+00 -.128E-01 0.551E+04 0.156E+00 0.113E-01 -.552E+04 -.414E-02 0.496E-02 0.119E+01 0.100E-01 0.255E-02 -.484E-01
-.411E-02 -.194E-03 0.427E+04 0.135E-01 -.144E-01 -.427E+04 -.848E-02 0.765E-02 -.528E+00 0.589E-02 0.492E-03 -.504E-01
-.207E+02 -.723E+02 -.442E+04 0.194E+02 0.726E+02 0.442E+04 0.835E+00 -.186E-02 0.765E+00 0.253E-02 -.179E-02 -.890E-01
0.374E+02 -.356E+02 -.312E+04 -.376E+02 0.358E+02 0.312E+04 -.916E-01 0.103E+00 0.517E+00 0.614E-02 -.477E-02 -.909E-01
-.229E-01 -.110E+00 0.303E+04 0.368E-01 0.137E+00 -.303E+04 -.568E-02 -.173E-01 0.638E-01 0.561E-03 0.205E-03 -.559E-01
-.468E+00 -.474E+00 0.653E+04 0.437E+00 0.468E+00 -.652E+04 0.468E-02 0.896E-04 -.820E+01 0.280E-01 -.234E-02 -.273E-03
0.423E+03 -.153E+03 -.575E+04 -.423E+03 0.159E+03 0.575E+04 -.137E+01 -.138E+01 0.283E+01 0.288E-01 0.363E-01 0.797E-01
0.206E+01 -.576E+00 -.668E+03 -.204E+01 0.608E+00 0.668E+03 0.104E-01 0.346E-01 -.639E-01 0.196E-02 -.209E-03 -.387E-01
-.310E+00 0.767E+00 0.567E+03 0.263E+00 -.833E+00 -.567E+03 0.273E-01 0.185E-01 0.316E-01 -.716E-03 -.125E-02 -.384E-01
0.280E+00 -.829E-01 0.180E+04 -.260E+00 0.922E-01 -.180E+04 -.103E-01 -.194E-01 0.133E+00 0.160E-02 -.101E-03 -.482E-01
-.344E+01 0.616E+01 -.190E+04 0.331E+01 -.623E+01 0.190E+04 0.113E+00 -.448E-01 -.158E+00 0.243E-02 0.383E-02 -.526E-01
0.907E+02 0.742E+02 -.557E+04 -.907E+02 -.732E+02 0.557E+04 0.306E-01 0.242E+00 0.474E+01 0.585E-02 0.560E-02 -.268E-01
-.121E+00 -.118E+00 0.551E+04 0.963E-01 0.108E+00 -.552E+04 -.209E-02 0.396E-02 0.116E+01 0.129E-01 -.326E-02 -.470E-01
-.140E-01 -.906E-01 0.427E+04 0.160E-01 0.600E-01 -.427E+04 -.630E-02 0.891E-02 -.509E+00 0.797E-02 -.278E-03 -.501E-01
-.404E+02 -.106E+02 -.439E+04 0.408E+02 0.922E+01 0.439E+04 0.945E-01 0.105E+01 0.104E+01 0.395E-02 0.834E-02 -.836E-01
0.151E+02 -.577E+01 -.314E+04 -.149E+02 0.638E+01 0.314E+04 -.239E+00 -.431E+00 -.146E+00 0.268E-02 0.358E-03 -.906E-01
-.454E-01 0.104E+00 0.303E+04 0.416E-01 -.842E-01 -.303E+04 0.314E-02 -.294E-02 0.704E-01 0.215E-03 -.659E-03 -.569E-01
-.287E+00 0.295E-01 0.653E+04 0.260E+00 -.281E-01 -.652E+04 0.858E-02 -.364E-02 -.820E+01 0.219E-01 0.126E-02 -.117E-02
0.225E+03 -.220E+03 -.540E+04 -.219E+03 0.214E+03 0.538E+04 -.369E+01 0.366E+01 0.944E+01 -.801E-03 -.323E-02 0.992E-01
0.213E+01 0.355E+01 -.663E+03 -.220E+01 -.358E+01 0.663E+03 0.135E-01 -.156E-01 -.909E-01 0.224E-02 0.242E-02 -.352E-01
-.279E+00 0.340E+00 0.570E+03 0.309E+00 -.374E+00 -.570E+03 0.401E-02 -.500E-03 0.817E-01 -.124E-02 0.124E-02 -.364E-01
0.225E+00 0.358E+00 0.180E+04 -.264E+00 -.395E+00 -.180E+04 0.706E-02 0.278E-01 0.186E+00 -.546E-03 0.293E-03 -.484E-01
-.391E+01 0.461E+01 -.187E+04 0.395E+01 -.465E+01 0.187E+04 -.601E-01 0.629E-01 0.962E-01 0.112E-02 -.135E-02 -.506E-01
0.488E+03 0.432E+03 -.534E+04 -.506E+03 -.450E+03 0.534E+04 0.579E+01 0.614E+01 0.604E+01 0.293E-01 0.112E-01 -.283E-02
-.133E+00 0.125E+00 0.551E+04 0.116E+00 -.119E+00 -.552E+04 -.240E-02 0.250E-02 0.118E+01 0.758E-02 0.737E-03 -.450E-01
0.598E-02 0.692E-01 0.427E+04 0.678E-02 -.457E-01 -.427E+04 -.146E-01 0.224E-02 -.541E+00 0.606E-02 -.239E-03 -.490E-01
-.583E+02 0.719E+02 -.389E+04 0.583E+02 -.724E+02 0.387E+04 -.745E-01 0.241E+00 0.594E+01 0.620E-02 -.762E-02 -.751E-01
0.323E+02 0.456E+02 -.309E+04 -.333E+02 -.467E+02 0.309E+04 0.492E+00 0.612E+00 0.208E+00 0.764E-02 0.428E-02 -.913E-01
-.522E-01 0.586E-01 0.303E+04 0.452E-01 -.527E-01 -.304E+04 0.102E-01 -.938E-02 0.643E-01 -.295E-04 0.280E-03 -.565E-01
-.710E-02 0.260E+00 0.653E+04 0.205E-01 -.260E+00 -.652E+04 0.293E-02 -.922E-02 -.820E+01 -.141E-01 0.399E-02 -.286E-02
-.197E+03 0.618E+03 -.574E+04 0.208E+03 -.621E+03 0.574E+04 -.591E+01 -.897E+00 0.446E+01 -.792E-02 0.116E-01 0.736E-01
-.348E+01 -.209E+01 -.662E+03 0.352E+01 0.217E+01 0.662E+03 0.166E-01 -.825E-02 -.903E-01 -.322E-02 -.226E-02 -.351E-01
-.904E+00 -.984E+00 0.566E+03 0.859E+00 0.936E+00 -.567E+03 0.307E-01 0.170E-01 0.304E-01 -.120E-02 -.331E-03 -.400E-01
-.347E+00 -.217E+00 0.180E+04 0.384E+00 0.258E+00 -.180E+04 -.279E-01 -.752E-02 0.186E+00 -.926E-03 0.910E-03 -.489E-01
-.719E+01 -.632E+01 -.191E+04 0.706E+01 0.607E+01 0.191E+04 0.348E-01 0.170E+00 -.786E-02 -.285E-02 0.246E-04 -.540E-01
-.445E+03 -.499E+03 -.532E+04 0.465E+03 0.519E+03 0.531E+04 -.682E+01 -.664E+01 0.658E+01 -.152E-01 -.307E-01 -.538E-02
0.188E+00 0.396E-01 0.551E+04 -.148E+00 -.845E-02 -.552E+04 -.992E-02 -.143E-01 0.116E+01 -.264E-01 0.196E-02 -.340E-01
-.616E-01 -.106E-01 0.427E+04 0.434E-01 -.750E-02 -.427E+04 -.307E-02 0.142E-01 -.540E+00 -.396E-02 0.127E-02 -.547E-01
-.210E+02 0.240E+02 -.442E+04 0.219E+02 -.234E+02 0.442E+04 -.814E+00 -.757E+00 0.178E+01 -.445E-02 -.346E-03 -.905E-01
-.456E+02 -.328E+02 -.309E+04 0.468E+02 0.338E+02 0.309E+04 -.610E+00 -.503E+00 0.180E+00 -.517E-02 -.717E-02 -.918E-01
-.115E+00 -.118E+00 0.303E+04 0.847E-01 0.122E+00 -.303E+04 -.107E-02 0.109E-01 0.671E-01 -.268E-02 -.286E-03 -.537E-01
0.807E-01 -.210E+00 0.653E+04 -.626E-01 0.203E+00 -.652E+04 0.596E-02 0.840E-02 -.820E+01 -.143E-01 0.113E-02 -.291E-02
0.140E+03 -.122E+03 -.572E+04 -.140E+03 0.122E+03 0.571E+04 -.247E+00 0.709E-01 0.864E+00 -.198E-01 0.217E-01 0.949E-01
-.222E+01 -.118E+01 -.668E+03 0.219E+01 0.116E+01 0.668E+03 -.510E-02 -.304E-01 -.502E-01 -.127E-02 0.100E-02 -.370E-01
-.660E+00 0.649E+00 0.566E+03 0.637E+00 -.624E+00 -.566E+03 0.996E-03 -.268E-02 0.698E-01 0.949E-04 0.390E-03 -.383E-01
-.304E+00 -.171E+00 0.180E+04 0.320E+00 0.125E+00 -.180E+04 -.215E-02 0.116E-01 0.203E+00 -.127E-02 -.601E-03 -.488E-01
-.253E+01 0.251E+01 -.191E+04 0.249E+01 -.247E+01 0.191E+04 -.717E-02 0.360E-02 0.118E-01 -.260E-02 0.335E-02 -.531E-01
0.724E+02 0.210E+02 -.499E+04 -.721E+02 -.205E+02 0.499E+04 -.383E+00 -.546E+00 0.176E-03 -.676E-02 0.870E-02 -.459E-02
0.138E+00 -.110E+00 0.551E+04 -.108E+00 0.108E+00 -.552E+04 -.141E-01 0.144E-01 0.117E+01 -.269E-01 -.112E-03 -.354E-01
-.263E-01 -.559E-01 0.427E+04 0.359E-01 0.481E-01 -.427E+04 -.486E-02 -.146E-01 -.522E+00 -.436E-02 0.169E-03 -.583E-01
0.536E+02 -.543E+02 -.428E+04 -.532E+02 0.540E+02 0.428E+04 -.463E+00 0.428E+00 0.161E+01 -.487E-02 0.688E-02 -.869E-01
-.577E+01 -.270E+01 -.314E+04 0.573E+01 0.276E+01 0.314E+04 0.156E+00 0.942E-01 -.123E+00 -.201E-02 0.234E-02 -.924E-01
-.759E-01 0.752E-01 0.303E+04 0.756E-01 -.733E-01 -.303E+04 -.130E-01 0.137E-01 0.800E-01 -.233E-02 0.953E-05 -.543E-01
0.956E-01 -.707E-01 0.653E+04 -.628E-01 0.565E-01 -.652E+04 0.412E-02 -.348E-02 -.818E+01 -.110E-01 -.545E-02 -.431E-02
0.164E+03 -.429E+03 -.575E+04 -.170E+03 0.429E+03 0.575E+04 0.149E+01 0.132E+01 0.288E+01 -.305E-01 -.361E-01 0.796E-01
-.319E+01 0.332E+01 -.666E+03 0.319E+01 -.333E+01 0.666E+03 0.208E-01 -.216E-01 0.840E-01 -.122E-02 0.121E-02 -.325E-01
-.794E+00 0.361E+00 0.568E+03 0.861E+00 -.312E+00 -.568E+03 -.180E-01 -.281E-01 0.329E-01 0.885E-03 0.951E-04 -.384E-01
-.386E+00 0.399E+00 0.180E+04 0.369E+00 -.383E+00 -.180E+04 0.119E-01 -.123E-01 0.208E+00 -.102E-03 -.280E-03 -.493E-01
-.646E+01 0.379E+01 -.190E+04 0.653E+01 -.367E+01 0.190E+04 0.443E-01 -.110E+00 -.159E+00 -.392E-02 -.350E-02 -.527E-01
0.450E+01 0.255E+02 -.632E+04 -.293E+01 -.303E+02 0.635E+04 0.311E+00 0.114E+01 -.100E+02 0.208E-01 -.256E-01 0.610E-01
0.140E+00 0.114E+00 0.551E+04 -.108E+00 -.994E-01 -.552E+04 -.376E-02 0.160E-02 0.116E+01 -.206E-01 -.174E-02 -.328E-01
-.489E-01 0.549E-01 0.427E+04 0.382E-01 -.406E-01 -.427E+04 0.791E-02 -.823E-02 -.518E+00 -.358E-02 -.139E-02 -.557E-01
0.715E+01 0.425E+02 -.438E+04 -.570E+01 -.429E+02 0.438E+04 -.107E+01 -.808E-01 0.104E+01 -.804E-02 -.717E-02 -.854E-01
-.312E+02 0.327E+02 -.319E+04 0.316E+02 -.332E+02 0.319E+04 -.208E+00 0.211E+00 -.303E+00 -.482E-02 0.485E-02 -.888E-01
-.103E+00 0.522E-01 0.303E+04 0.873E-01 -.483E-01 -.303E+04 0.283E-02 -.291E-02 0.721E-01 -.141E-02 0.295E-03 -.539E-01
0.478E+00 0.441E+00 0.653E+04 -.462E+00 -.436E+00 -.652E+04 -.112E-03 -.452E-02 -.820E+01 -.690E-02 -.226E-02 0.294E-03
-.335E+03 0.329E+03 -.578E+04 0.332E+03 -.326E+03 0.578E+04 0.259E+01 -.274E+01 0.597E+01 -.188E-01 0.241E-01 0.969E-01
0.397E+00 -.202E+01 -.668E+03 -.432E+00 0.200E+01 0.668E+03 -.337E-01 -.101E-01 -.664E-01 0.219E-03 -.193E-02 -.389E-01
0.969E+00 -.989E+00 0.566E+03 -.964E+00 0.986E+00 -.567E+03 -.656E-02 0.519E-02 0.803E-01 0.154E-02 -.954E-03 -.399E-01
0.627E-01 -.275E+00 0.180E+04 -.719E-01 0.254E+00 -.180E+04 0.194E-01 0.107E-01 0.132E+00 0.418E-03 -.974E-03 -.476E-01
0.710E+01 -.716E+01 -.191E+04 -.707E+01 0.712E+01 0.191E+04 -.633E-01 0.644E-01 0.365E-01 0.180E-02 -.553E-03 -.546E-01
-.842E+02 -.927E+02 -.557E+04 0.832E+02 0.926E+02 0.557E+04 -.189E+00 -.493E-01 0.478E+01 -.279E-02 -.609E-02 -.280E-01
-.205E-01 0.489E-02 0.551E+04 -.860E-02 0.117E-01 -.552E+04 0.122E-01 -.124E-01 0.115E+01 0.165E-01 -.381E-02 -.244E-01
0.902E-01 0.632E-02 0.427E+04 -.570E-01 -.167E-01 -.427E+04 -.916E-02 0.616E-02 -.512E+00 -.205E-02 -.533E-03 -.419E-01
0.445E+02 -.426E+02 -.444E+04 -.451E+02 0.432E+02 0.444E+04 0.385E+00 -.363E+00 -.273E+00 0.147E-02 0.691E-03 -.955E-01
0.417E+01 -.152E+02 -.314E+04 -.478E+01 0.149E+02 0.314E+04 0.431E+00 0.233E+00 -.136E+00 -.555E-03 -.219E-02 -.912E-01
0.741E-01 -.808E-01 0.303E+04 -.122E+00 0.125E+00 -.303E+04 0.910E-02 -.798E-02 0.114E+00 0.203E-02 -.732E-03 -.513E-01
0.396E+00 -.388E+00 0.653E+04 -.374E+00 0.381E+00 -.652E+04 -.559E-02 0.507E-02 -.823E+01 -.138E-01 0.623E-03 0.575E-03
-.617E+03 0.196E+03 -.575E+04 0.619E+03 -.207E+03 0.574E+04 0.108E+01 0.551E+01 0.451E+01 -.107E-01 0.123E-01 0.752E-01
0.176E+00 -.286E+00 -.671E+03 -.150E+00 0.259E+00 0.671E+03 0.102E-02 -.108E-02 0.926E-01 -.770E-03 0.153E-02 -.381E-01
0.947E+00 0.880E+00 0.566E+03 -.899E+00 -.831E+00 -.566E+03 -.172E-01 -.299E-01 0.290E-01 0.649E-03 0.124E-02 -.398E-01
0.928E-01 -.113E+00 0.180E+04 -.597E-01 0.764E-01 -.180E+04 0.959E-03 -.562E-03 0.203E+00 -.120E-03 0.348E-03 -.480E-01
0.599E+01 0.693E+01 -.191E+04 -.574E+01 -.680E+01 0.191E+04 -.167E+00 -.388E-01 -.104E-01 0.270E-03 0.268E-02 -.541E-01
-.264E+03 0.259E+03 -.519E+04 0.263E+03 -.258E+03 0.519E+04 0.946E+00 -.940E+00 -.739E+00 -.436E-02 0.902E-02 0.223E-01
-.578E-01 -.165E+00 0.551E+04 0.113E-01 0.147E+00 -.552E+04 0.137E-01 0.105E-01 0.116E+01 0.140E-01 0.253E-02 -.224E-01
0.876E-01 -.879E-01 0.427E+04 -.519E-01 0.548E-01 -.427E+04 -.328E-02 0.303E-02 -.525E+00 -.350E-02 0.607E-04 -.412E-01
-.258E+02 0.195E+02 -.442E+04 0.252E+02 -.204E+02 0.442E+04 0.753E+00 0.806E+00 0.179E+01 0.155E-02 0.465E-02 -.877E-01
-.791E+01 0.736E+01 -.318E+04 0.789E+01 -.733E+01 0.318E+04 0.128E+00 -.133E+00 -.831E+00 -.959E-03 0.153E-02 -.930E-01
0.113E+00 0.114E+00 0.303E+04 -.117E+00 -.817E-01 -.303E+04 -.956E-02 0.154E-02 0.665E-01 0.191E-02 0.666E-03 -.514E-01
0.212E+00 -.618E-01 0.653E+04 -.197E+00 0.550E-01 -.652E+04 -.853E-02 -.549E-02 -.820E+01 -.107E-01 0.135E-02 -.732E-03
-.409E+03 -.570E+03 -.602E+04 0.405E+03 0.574E+03 0.602E+04 0.596E+01 0.411E+00 0.290E+01 -.147E-01 -.212E-01 0.709E-01
0.101E+01 0.230E+01 -.668E+03 -.989E+00 -.226E+01 0.668E+03 0.312E-01 0.781E-02 -.524E-01 -.934E-03 0.193E-03 -.372E-01
0.118E+01 0.165E+00 0.568E+03 -.117E+01 -.155E+00 -.568E+03 -.245E-01 -.127E-01 0.480E-01 0.296E-03 -.129E-03 -.394E-01
0.152E+00 0.315E+00 0.180E+04 -.105E+00 -.330E+00 -.180E+04 -.131E-01 -.130E-02 0.201E+00 0.741E-03 0.543E-03 -.469E-01
0.104E+02 0.131E+00 -.190E+04 -.105E+02 -.278E+00 0.190E+04 0.275E-01 0.475E-01 0.108E+00 0.267E-02 -.213E-02 -.547E-01
-.302E+02 -.654E+02 -.498E+04 0.297E+02 0.649E+02 0.498E+04 0.560E+00 0.407E+00 -.406E-01 -.549E-02 0.442E-02 -.111E-02
-.574E-02 0.171E+00 0.551E+04 -.845E-02 -.159E+00 -.552E+04 -.547E-02 0.418E-02 0.119E+01 0.131E-01 0.132E-02 -.259E-01
0.552E-01 0.309E-01 0.427E+04 -.450E-01 -.381E-01 -.427E+04 0.152E-01 0.651E-02 -.522E+00 -.250E-02 0.517E-03 -.422E-01
0.656E+02 0.187E+02 -.442E+04 -.658E+02 -.175E+02 0.442E+04 0.138E-01 -.759E+00 0.789E+00 0.310E-02 -.522E-02 -.884E-01
0.145E+01 0.638E+01 -.314E+04 -.150E+01 -.633E+01 0.314E+04 -.109E+00 -.168E+00 -.134E+00 -.313E-02 0.950E-03 -.923E-01
0.104E+00 0.301E-01 0.303E+04 -.132E+00 -.435E-01 -.303E+04 0.168E-01 0.523E-02 0.626E-01 0.149E-02 0.314E-04 -.514E-01
-.987E+02 0.966E+02 -.398E+04 0.998E+02 -.977E+02 0.398E+04 -.155E+01 0.154E+01 -.557E+01 0.488E-02 -.497E-02 0.871E-01
-----------------------------------------------------------------------------------------------
0.135E+01 -.112E+01 0.767E+01 -.202E-11 0.682E-12 -.200E-10 -.133E+01 0.111E+01 -.383E+01 -.157E-01 0.187E-01 -.362E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77856 0.78749 5.77684 -0.002261 0.001700 0.946029
3.36840 3.51334 23.59880 -4.621475 -1.240459 3.787928
0.77856 0.78749 15.17360 -0.043636 0.046572 0.041017
2.34467 2.35360 13.60749 0.001913 0.004585 -0.016776
0.77856 0.78749 12.04138 -0.006894 0.005888 0.122345
2.34467 2.35360 16.73971 0.103712 0.061284 0.081978
0.72608 0.86384 21.63448 -1.917884 1.828394 -1.397821
2.34467 2.35360 7.34304 -0.016542 0.005924 -1.334557
0.77856 0.78749 8.90917 0.006778 -0.006461 -0.067348
2.34467 2.35360 19.87193 -0.405245 0.295379 0.140869
0.77856 0.78749 18.30582 -0.311485 0.313204 -0.097204
2.34467 2.35360 10.47528 0.008714 0.010236 -0.079197
0.77856 3.91971 5.77684 0.000896 -0.007954 0.943349
2.31267 5.41593 23.11320 -1.074498 4.568620 -0.460020
0.77856 3.91971 15.17360 0.028144 0.065994 0.051315
2.34467 5.48582 13.60749 -0.021093 -0.048749 -0.016147
0.77856 3.91971 12.04138 0.010707 -0.010244 0.087781
2.34467 5.48582 16.73971 -0.013860 -0.106887 0.058023
0.74989 3.76403 21.32259 0.048049 1.219425 1.552748
2.34467 5.48582 7.34304 -0.014109 -0.009300 -1.356280
0.77856 3.91971 8.90917 0.003614 -0.021995 -0.040417
2.34467 5.48582 19.87193 0.501183 -0.281865 0.353837
0.77856 3.91971 18.30582 -0.002241 0.178355 -0.091517
2.34467 5.48582 10.47528 -0.000551 0.015918 -0.079879
0.77856 7.05193 5.77684 0.004075 -0.000972 0.950169
3.20250 7.74572 24.80384 1.675569 -1.747297 -2.990119
0.77856 7.05193 15.17360 -0.061886 -0.048436 -0.025221
2.34467 8.61804 13.60749 0.032332 -0.033318 -0.072715
0.77856 7.05193 12.04138 -0.033013 -0.008028 0.137713
2.34467 8.61804 16.73971 -0.020791 0.020624 -0.008158
1.16706 7.45663 21.23787 -12.670881 -11.917520 -1.070908
2.34467 8.61804 7.34304 -0.011698 0.009769 -1.351962
0.77856 7.05193 8.90917 0.004165 0.025473 -0.015763
2.34467 8.61804 19.87193 -0.080292 -0.323957 -11.574313
0.77856 7.05193 18.30582 -0.455529 -0.524078 -0.518910
2.34467 8.61804 10.47528 0.003067 -0.003168 -0.174955
3.91078 0.78749 5.77684 0.002106 -0.004786 0.949999
5.03840 2.37477 23.29512 5.516500 -3.318168 -1.153569
3.91078 0.78749 15.17360 0.047911 0.065996 -0.019678
5.47689 2.35360 13.60749 -0.016299 -0.031408 -0.073385
3.91078 0.78749 12.04138 0.008734 0.034373 0.140122
5.47689 2.35360 16.73971 -0.095358 -0.079769 0.040129
3.50648 0.39181 21.23121 12.941573 13.774153 -1.831664
5.47689 2.35360 7.34304 0.003913 0.018783 -1.388448
3.91078 0.78749 8.90917 -0.025293 -0.002606 -0.016429
5.47689 2.35360 19.87193 0.102812 -0.189839 0.888189
3.91078 0.78749 18.30582 0.534233 0.454969 -0.569231
5.47689 2.35360 10.47528 -0.033653 0.014598 -0.043694
3.91078 3.91971 5.77684 0.009728 0.002996 0.947200
5.19953 5.79102 23.68608 -0.492527 0.517927 -0.694002
3.91078 3.91971 15.17360 -0.042899 -0.048570 -0.027803
5.47689 5.48582 13.60749 -0.022531 0.022571 -0.033409
3.91078 3.91971 12.04138 0.012860 -0.035656 0.104298
5.47689 5.48582 16.73971 -0.050704 0.043294 0.047947
4.06656 4.16387 21.43662 -0.036621 -0.016955 -2.282427
5.47689 5.48582 7.34304 -0.010563 0.012089 -1.380366
3.91078 3.91971 8.90917 0.000305 -0.022345 -0.026174
5.47689 5.48582 19.87193 -0.103283 0.123856 -0.574009
3.91078 3.91971 18.30582 0.120622 0.159516 0.233473
5.47689 5.48582 10.47528 -0.015700 0.015545 -0.091459
3.91078 7.05193 5.77684 0.025923 -0.023225 0.949333
5.54397 8.64023 23.10618 -4.738577 1.177118 -0.494047
3.91078 7.05193 15.17360 0.022218 -0.022059 -0.011285
5.47689 8.61804 13.60749 0.049601 0.020684 -0.016322
3.91078 7.05193 12.04138 -0.005421 0.004064 0.109597
5.47689 8.61804 16.73971 0.113156 0.015923 0.044217
2.43785 8.55051 22.21119 1.901648 -3.691715 20.806489
5.47689 8.61804 7.34304 0.007882 0.014323 -1.357612
3.91078 7.05193 8.90917 -0.006368 0.004663 -0.038017
5.47689 8.61804 19.87193 0.368614 -0.510463 0.298277
3.91078 7.05193 18.30582 0.245708 -0.250671 -0.162217
5.47689 8.61804 10.47528 -0.014798 0.001282 -0.080227
7.04300 0.78749 5.77684 0.008528 -0.001372 0.943335
6.98731 3.94658 24.25949 0.244051 -0.204144 -0.344606
7.04300 0.78749 15.17360 -0.068578 -0.032596 0.042481
8.60911 2.35360 13.60749 0.000148 0.000893 -0.072974
7.04300 0.78749 12.04138 0.010494 -0.011265 0.086848
8.60911 2.35360 16.73971 -0.029317 0.025986 -0.090536
7.19958 0.81367 21.32416 -1.181837 -0.072000 1.483785
8.60911 2.35360 7.34304 -0.000508 0.000273 -1.375658
7.04300 0.78749 8.90917 0.022022 -0.004819 -0.041337
8.60911 2.35360 19.87193 -0.205962 0.205143 0.527971
7.04300 0.78749 18.30582 -0.181419 -0.008680 -0.099245
8.60911 2.35360 10.47528 -0.036411 0.035629 -0.067383
7.04300 3.91971 5.77684 0.002276 -0.001233 0.928995
8.57658 5.92106 23.30059 2.952816 -5.312178 -1.092048
7.04300 3.91971 15.17360 0.026352 -0.026086 0.049606
8.60911 5.48582 13.60749 0.031408 0.020199 -0.075649
7.04300 3.91971 12.04138 0.033854 -0.036749 0.004971
8.60911 5.48582 16.73971 0.079246 0.098951 0.033451
7.01604 3.94501 21.86100 0.083439 -0.027867 -0.433335
8.60911 5.48582 7.34304 -0.018840 -0.004528 -1.390779
7.04300 3.91971 8.90917 0.028915 -0.030002 -0.042931
8.60911 5.48582 19.87193 0.181799 -0.107113 0.865547
7.04300 3.91971 18.30582 0.102651 -0.098550 0.451420
8.60911 5.48582 10.47528 -0.011652 0.034532 -0.045043
7.04300 7.05193 5.77684 -0.004302 -0.010906 0.947695
7.43677 7.61299 23.59739 1.737746 4.386088 3.850778
7.04300 7.05193 15.17360 0.047710 0.048430 -0.022383
8.60911 8.61804 13.60749 -0.009800 -0.002709 -0.016809
7.04300 7.05193 12.04138 0.034846 -0.016046 0.105372
8.60911 8.61804 16.73971 -0.063068 -0.101380 0.087443
6.80274 6.90020 21.43804 0.046465 -0.069271 -2.419054
8.60911 8.61804 7.34304 -0.006608 0.017258 -1.335852
7.04300 7.05193 8.90917 0.022780 -0.000155 -0.025210
8.60911 8.61804 19.87193 -0.253676 0.418011 0.173370
7.04300 7.05193 18.30582 -0.161332 -0.123052 0.243570
8.60911 8.61804 10.47528 -0.010518 -0.008224 -0.077857
9.16439 1.79629 25.85373 -0.426227 0.432388 -1.366657
-----------------------------------------------------------------------------------
total drift: 0.006239 0.003402 0.218419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1117.7319263678 eV
energy without entropy= -1117.7378684214 energy(sigma->0) = -1117.73390705
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2442: real time 0.2442
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6971.2211: real time 6975.0811
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.872 3.405 11.420
2 2.193 5.886 3.900 11.979
3 2.174 5.998 3.351 11.523
4 2.174 5.996 3.357 11.528
5 2.174 5.999 3.347 11.520
6 2.173 5.997 3.358 11.527
7 2.142 5.911 3.408 11.461
8 2.173 5.988 3.346 11.508
9 2.172 5.994 3.356 11.522
10 2.172 5.979 3.376 11.527
11 2.172 5.989 3.377 11.538
12 2.173 5.997 3.362 11.531
13 2.143 5.872 3.404 11.419
14 2.151 5.903 3.445 11.499
15 2.175 5.997 3.352 11.524
16 2.174 5.996 3.359 11.529
17 2.174 5.998 3.349 11.521
18 2.174 5.997 3.355 11.526
19 2.157 5.922 3.375 11.454
20 2.173 5.987 3.348 11.508
21 2.172 5.994 3.356 11.522
22 2.166 5.966 3.368 11.499
23 2.173 5.996 3.355 11.524
24 2.173 5.997 3.361 11.530
25 2.143 5.872 3.405 11.419
26 2.124 5.788 3.402 11.314
27 2.174 5.998 3.351 11.523
28 2.174 5.997 3.357 11.527
29 2.174 5.998 3.347 11.520
30 2.175 5.998 3.350 11.523
31 2.191 5.986 3.956 12.133
32 2.173 5.987 3.348 11.509
33 2.172 5.994 3.356 11.522
34 2.207 6.023 3.845 12.076
35 2.172 5.993 3.374 11.539
36 2.173 5.997 3.361 11.530
37 2.143 5.872 3.404 11.419
38 2.145 5.901 3.652 11.697
39 2.174 5.998 3.351 11.523
40 2.174 5.997 3.357 11.528
41 2.174 5.998 3.348 11.520
42 2.173 5.996 3.357 11.526
43 2.191 5.994 4.005 12.190
44 2.173 5.988 3.348 11.508
45 2.172 5.994 3.356 11.522
46 2.158 5.966 3.324 11.448
47 2.172 5.993 3.375 11.540
48 2.173 5.997 3.361 11.530
49 2.143 5.872 3.404 11.419
50 2.133 5.903 3.268 11.303
51 2.174 5.997 3.354 11.525
52 2.174 5.996 3.359 11.528
53 2.174 5.998 3.349 11.521
54 2.173 5.995 3.357 11.526
55 2.178 5.977 3.444 11.600
56 2.173 5.988 3.348 11.508
57 2.172 5.994 3.357 11.523
58 2.173 5.967 3.436 11.576
59 2.174 5.991 3.355 11.520
60 2.173 5.997 3.360 11.530
61 2.143 5.872 3.405 11.419
62 2.153 5.905 3.461 11.519
63 2.174 5.996 3.356 11.526
64 2.174 5.996 3.359 11.529
65 2.174 5.998 3.348 11.520
66 2.174 5.997 3.355 11.526
67 2.202 5.999 4.296 12.497
68 2.173 5.987 3.348 11.508
69 2.172 5.994 3.358 11.523
70 2.166 5.966 3.370 11.502
71 2.176 5.988 3.372 11.536
72 2.173 5.997 3.361 11.530
73 2.143 5.872 3.405 11.419
74 2.177 5.853 3.468 11.497
75 2.175 5.997 3.352 11.524
76 2.174 5.997 3.354 11.525
77 2.174 5.998 3.349 11.521
78 2.174 5.996 3.356 11.526
79 2.157 5.922 3.374 11.452
80 2.173 5.988 3.346 11.508
81 2.172 5.994 3.356 11.522
82 2.179 5.984 3.392 11.555
83 2.173 5.996 3.355 11.524
84 2.173 5.996 3.362 11.531
85 2.142 5.872 3.405 11.420
86 2.144 5.898 3.629 11.671
87 2.174 5.996 3.356 11.526
88 2.174 5.997 3.357 11.528
89 2.174 5.998 3.348 11.520
90 2.173 5.996 3.357 11.526
91 2.146 5.941 3.325 11.412
92 2.173 5.988 3.348 11.508
93 2.172 5.994 3.356 11.522
94 2.158 5.966 3.325 11.448
95 2.174 5.994 3.357 11.525
96 2.173 5.997 3.361 11.531
97 2.143 5.872 3.405 11.419
98 2.196 5.886 3.897 11.979
99 2.174 5.997 3.354 11.525
100 2.174 5.996 3.357 11.528
101 2.174 5.998 3.349 11.521
102 2.173 5.997 3.358 11.527
103 2.179 5.979 3.445 11.603
104 2.173 5.988 3.347 11.508
105 2.172 5.994 3.357 11.523
106 2.172 5.978 3.375 11.525
107 2.174 5.991 3.355 11.520
108 2.173 5.997 3.362 11.531
109 1.189 0.596 9.854 11.639
--------------------------------------------------
tot 235.46 645.42 377.65 1258.53
total amount of memory used by VASP MPI-rank0 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7125.804
User time (sec): 6168.243
System time (sec): 957.561
Elapsed time (sec): 7146.564
Maximum memory used (kb): 907988.
Average memory used (kb): 0.
Minor page faults: 1038824
Major page faults: 0
Voluntary context switches: 88902