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 2021.09.28 00:22:08
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 0.282 0.261 0.783- 43 1.82 14 2.67 10 2.70
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 0.249 0.251 0.472- 41 2.71 5 2.71 53 2.71 17 2.71 39 2.71 51 2.71 3 2.71 15 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.249 0.251 0.581- 39 2.71 3 2.71 51 2.71 15 2.71 47 2.71 11 2.71 59 2.71 23 2.71
7 0.988 0.177 0.740- 82 1.74 79 2.33 19 2.33 106 2.91 10 2.93
8 0.249 0.251 0.255- 45 2.71 9 2.71 57 2.71 21 2.71 37 2.71 49 2.71 1 2.71 13 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 0.249 0.251 0.690- 2 2.70 47 2.71 11 2.71 59 2.71 23 2.71 7 2.93
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 0.249 0.251 0.364- 45 2.71 9 2.71 57 2.71 21 2.71 41 2.71 53 2.71 5 2.71 17 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.247 0.541 0.792- 2 2.67 22 2.96 103 3.08
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 0.249 0.584 0.472- 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 24 2.71 84 2.71 12 2.71
18 0.249 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 0.937 0.388 0.779- 86 1.56 74 1.94 79 2.13 7 2.33 91 2.77 82 2.88 31 2.92
20 0.249 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 0.249 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 14 2.96
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
24 0.249 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 0.751 0.201- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.575 0.631 0.850- 91 2.01 55 2.56 103 2.62 67 2.82
27 0.083 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 88 2.71 100 2.71 16 2.71 28 2.71
28 0.249 0.917 0.472- 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 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.917 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 0.904 0.696 0.772- 86 1.49 98 1.74 94 2.59 55 2.67 19 2.92 91 3.02
32 0.249 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 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 92 2.71 104 2.71 20 2.71 32 2.71
34 0.249 0.917 0.690- 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 90 2.71 102 2.71 18 2.71 30 2.71
36 0.249 0.917 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 44 2.71 32 2.71 8 2.71
38 0.621 0.263 0.789- 43 1.47 79 1.54 74 2.21 91 2.30 103 2.63 46 2.89 50 2.94
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.583 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 39 2.71 51 2.71 75 2.71 87 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.473 0.261 0.773- 38 1.47 2 1.82 46 2.60 103 2.66 79 2.89 91 3.08 50 3.10
44 0.583 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 37 2.71 49 2.71 73 2.71 85 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.583 0.251 0.690- 50 2.54 43 2.60 47 2.71 59 2.71 83 2.71 95 2.71 38 2.89
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.583 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 41 2.71 53 2.71 77 2.71 89 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.644 0.496 0.722- 58 1.36 103 1.49 55 1.56 91 2.47 46 2.54 95 2.77 94 2.84 38 2.94
43 3.10
51 0.416 0.417 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.583 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.417 0.418- 52 2.71 16 2.71 40 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 71 2.71 95 2.71 107 2.71
55 0.638 0.600 0.764- 103 0.97 50 1.56 91 1.62 58 2.19 26 2.56 86 2.63 31 2.67
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 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.583 0.584 0.690- 50 1.36 55 2.19 103 2.24 59 2.71 71 2.71 95 2.71 107 2.71
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 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 0.751 0.201- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.627 0.923 0.792- 98 2.61 70 2.96
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 52 2.71 64 2.71 16 2.71 28 2.71
64 0.583 0.917 0.472- 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 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.583 0.917 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.746 0.412 0.887- 74 1.81 91 2.52 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 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 56 2.71 68 2.71 20 2.71 32 2.71
70 0.583 0.917 0.690- 47 2.71 71 2.71 83 2.71 107 2.71 62 2.96
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 54 2.71 66 2.71 18 2.71 30 2.71
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 0.749 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.794 0.373 0.828- 91 1.70 67 1.81 19 1.94 79 1.96 86 2.20 38 2.21
75 0.749 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 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 3 2.71 15 2.71 75 2.71 87 2.71
77 0.749 0.084 0.418- 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 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.778 0.227 0.779- 38 1.54 74 1.96 19 2.13 7 2.33 91 2.81 43 2.89 82 2.89
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 1 2.71 13 2.71 73 2.71 85 2.71
81 0.749 0.084 0.309- 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 0.251 0.690- 7 1.74 11 2.71 23 2.71 83 2.71 95 2.71 19 2.88 79 2.89
83 0.749 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
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 5 2.71 17 2.71 77 2.71 89 2.71
85 0.749 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.901 0.547 0.790- 31 1.49 19 1.56 74 2.20 91 2.22 55 2.63 94 2.90
87 0.749 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 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.417 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 27 2.71 87 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.676 0.495 0.807- 103 1.62 55 1.62 74 1.70 26 2.01 86 2.22 38 2.30 50 2.47 67 2.52
19 2.77 79 2.81 31 3.02 43 3.08
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 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- 31 2.59 23 2.71 35 2.71 95 2.71 107 2.71 50 2.84 86 2.90
95 0.749 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
50 2.77
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.201- 92 2.71 56 2.71 104 2.71 68 2.71
98 0.900 0.879 0.781- 31 1.74 62 2.61 106 2.64
99 0.749 0.751 0.527- 90 2.71 54 2.71 102 2.71 66 2.71 88 2.71 100 2.71 52 2.71 64 2.71
100 0.916 0.917 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 88 2.71 52 2.71 100 2.71 64 2.71 96 2.71 60 2.71 108 2.71 72 2.71
102 0.916 0.917 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.565 0.527 0.765- 55 0.97 50 1.49 91 1.62 58 2.24 26 2.62 38 2.63 43 2.66 14 3.08
104 0.916 0.917 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 96 2.71 60 2.71 108 2.71 72 2.71 92 2.71 104 2.71 56 2.71 68 2.71
106 0.916 0.917 0.690- 98 2.64 11 2.71 83 2.71 35 2.71 107 2.71 7 2.91
107 0.749 0.751 0.636- 94 2.71 58 2.71 106 2.71 70 2.71 90 2.71 102 2.71 54 2.71 66 2.71
108 0.916 0.917 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.474 0.697 1.000-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082567770 0.084088660 0.200504330
0.282333790 0.260543500 0.783139550
0.082567770 0.084088660 0.526856580
0.249234440 0.250755330 0.472465160
0.082567770 0.084088660 0.418073750
0.249234440 0.250755330 0.581247990
0.988485300 0.176598280 0.740248040
0.249234440 0.250755330 0.254898870
0.082567770 0.084088660 0.309290920
0.249234440 0.250755330 0.690030820
0.082567770 0.084088660 0.635639410
0.249234440 0.250755330 0.363682330
0.082567770 0.417422000 0.200504330
0.247460820 0.541384570 0.791890080
0.082567770 0.417422000 0.526856580
0.249234440 0.584088660 0.472465160
0.082567770 0.417422000 0.418073750
0.249234440 0.584088660 0.581247990
0.936831090 0.388043370 0.779284610
0.249234440 0.584088660 0.254898870
0.082567770 0.417422000 0.309290920
0.249234440 0.584088660 0.690030820
0.082567770 0.417422000 0.635639410
0.249234440 0.584088660 0.363682330
0.082567770 0.750755330 0.200504330
0.575192240 0.630693430 0.849680780
0.082567770 0.750755330 0.526856580
0.249234440 0.917422000 0.472465160
0.082567770 0.750755330 0.418073750
0.249234440 0.917422000 0.581247990
0.904002440 0.695808520 0.772098570
0.249234440 0.917422000 0.254898870
0.082567770 0.750755330 0.309290920
0.249234440 0.917422000 0.690030820
0.082567770 0.750755330 0.635639410
0.249234440 0.917422000 0.363682330
0.415901110 0.084088660 0.200504330
0.621224770 0.263476100 0.789411820
0.415901110 0.084088660 0.526856580
0.582567770 0.250755330 0.472465160
0.415901110 0.084088660 0.418073750
0.582567770 0.250755330 0.581247990
0.473396320 0.260659960 0.772771800
0.582567770 0.250755330 0.254898870
0.415901110 0.084088660 0.309290920
0.582567770 0.250755330 0.690030820
0.415901110 0.084088660 0.635639410
0.582567770 0.250755330 0.363682330
0.415901110 0.417422000 0.200504330
0.643873790 0.495701170 0.721623830
0.415901110 0.417422000 0.526856580
0.582567770 0.584088660 0.472465160
0.415901110 0.417422000 0.418073750
0.582567770 0.584088660 0.581247990
0.637766940 0.599912230 0.763782930
0.582567770 0.584088660 0.254898870
0.415901110 0.417422000 0.309290920
0.582567770 0.584088660 0.690030820
0.415901110 0.417422000 0.635639410
0.582567770 0.584088660 0.363682330
0.415901110 0.750755330 0.200504330
0.627498690 0.922800860 0.791681620
0.415901110 0.750755330 0.526856580
0.582567770 0.917422000 0.472465160
0.415901110 0.750755330 0.418073750
0.582567770 0.917422000 0.581247990
0.745943070 0.412142890 0.886926330
0.582567770 0.917422000 0.254898870
0.415901110 0.750755330 0.309290920
0.582567770 0.917422000 0.690030820
0.415901110 0.750755330 0.635639410
0.582567770 0.917422000 0.363682330
0.749234440 0.084088660 0.200504330
0.793853190 0.373215360 0.827523510
0.749234440 0.084088660 0.526856580
0.915901110 0.250755330 0.472465160
0.749234440 0.084088660 0.418073750
0.915901110 0.250755330 0.581247990
0.777918360 0.226598400 0.779396690
0.915901110 0.250755330 0.254898870
0.749234440 0.084088660 0.309290920
0.915901110 0.250755330 0.690030820
0.749234440 0.084088660 0.635639410
0.915901110 0.250755330 0.363682330
0.749234440 0.417422000 0.200504330
0.901013270 0.546755820 0.789754380
0.749234440 0.417422000 0.526856580
0.915901110 0.584088660 0.472465160
0.749234440 0.417422000 0.418073750
0.915901110 0.584088660 0.581247990
0.676187100 0.495426710 0.806823070
0.915901110 0.584088660 0.254898870
0.749234440 0.417422000 0.309290920
0.915901110 0.584088660 0.690030820
0.749234440 0.417422000 0.635639410
0.915901110 0.584088660 0.363682330
0.749234440 0.750755330 0.200504330
0.899911140 0.878778190 0.780693890
0.749234440 0.750755330 0.526856580
0.915901110 0.917422000 0.472465160
0.749234440 0.750755330 0.418073750
0.915901110 0.917422000 0.581247990
0.564989840 0.527234240 0.765265630
0.915901110 0.917422000 0.254898870
0.749234440 0.750755330 0.309290920
0.915901110 0.917422000 0.690030820
0.749234440 0.750755330 0.635639410
0.915901110 0.917422000 0.363682330
0.474438600 0.696632640 0.999696500
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)
0.08256777 0.08408866 0.20050433
0.28233379 0.26054350 0.78313955
0.08256777 0.08408866 0.52685658
0.24923444 0.25075533 0.47246516
0.08256777 0.08408866 0.41807375
0.24923444 0.25075533 0.58124799
0.98848530 0.17659828 0.74024804
0.24923444 0.25075533 0.25489887
0.08256777 0.08408866 0.30929092
0.24923444 0.25075533 0.69003082
0.08256777 0.08408866 0.63563941
0.24923444 0.25075533 0.36368233
0.08256777 0.41742200 0.20050433
0.24746082 0.54138457 0.79189008
0.08256777 0.41742200 0.52685658
0.24923444 0.58408866 0.47246516
0.08256777 0.41742200 0.41807375
0.24923444 0.58408866 0.58124799
0.93683109 0.38804337 0.77928461
0.24923444 0.58408866 0.25489887
0.08256777 0.41742200 0.30929092
0.24923444 0.58408866 0.69003082
0.08256777 0.41742200 0.63563941
0.24923444 0.58408866 0.36368233
0.08256777 0.75075533 0.20050433
0.57519224 0.63069343 0.84968078
0.08256777 0.75075533 0.52685658
0.24923444 0.91742200 0.47246516
0.08256777 0.75075533 0.41807375
0.24923444 0.91742200 0.58124799
0.90400244 0.69580852 0.77209857
0.24923444 0.91742200 0.25489887
0.08256777 0.75075533 0.30929092
0.24923444 0.91742200 0.69003082
0.08256777 0.75075533 0.63563941
0.24923444 0.91742200 0.36368233
0.41590111 0.08408866 0.20050433
0.62122477 0.26347610 0.78941182
0.41590111 0.08408866 0.52685658
0.58256777 0.25075533 0.47246516
0.41590111 0.08408866 0.41807375
0.58256777 0.25075533 0.58124799
0.47339632 0.26065996 0.77277180
0.58256777 0.25075533 0.25489887
0.41590111 0.08408866 0.30929092
0.58256777 0.25075533 0.69003082
0.41590111 0.08408866 0.63563941
0.58256777 0.25075533 0.36368233
0.41590111 0.41742200 0.20050433
0.64387379 0.49570117 0.72162383
0.41590111 0.41742200 0.52685658
0.58256777 0.58408866 0.47246516
0.41590111 0.41742200 0.41807375
0.58256777 0.58408866 0.58124799
0.63776694 0.59991223 0.76378293
0.58256777 0.58408866 0.25489887
0.41590111 0.41742200 0.30929092
0.58256777 0.58408866 0.69003082
0.41590111 0.41742200 0.63563941
0.58256777 0.58408866 0.36368233
0.41590111 0.75075533 0.20050433
0.62749869 0.92280086 0.79168162
0.41590111 0.75075533 0.52685658
0.58256777 0.91742200 0.47246516
0.41590111 0.75075533 0.41807375
0.58256777 0.91742200 0.58124799
0.74594307 0.41214289 0.88692633
0.58256777 0.91742200 0.25489887
0.41590111 0.75075533 0.30929092
0.58256777 0.91742200 0.69003082
0.41590111 0.75075533 0.63563941
0.58256777 0.91742200 0.36368233
0.74923444 0.08408866 0.20050433
0.79385319 0.37321536 0.82752351
0.74923444 0.08408866 0.52685658
0.91590111 0.25075533 0.47246516
0.74923444 0.08408866 0.41807375
0.91590111 0.25075533 0.58124799
0.77791836 0.22659840 0.77939669
0.91590111 0.25075533 0.25489887
0.74923444 0.08408866 0.30929092
0.91590111 0.25075533 0.69003082
0.74923444 0.08408866 0.63563941
0.91590111 0.25075533 0.36368233
0.74923444 0.41742200 0.20050433
0.90101327 0.54675582 0.78975438
0.74923444 0.41742200 0.52685658
0.91590111 0.58408866 0.47246516
0.74923444 0.41742200 0.41807375
0.91590111 0.58408866 0.58124799
0.67618710 0.49542671 0.80682307
0.91590111 0.58408866 0.25489887
0.74923444 0.41742200 0.30929092
0.91590111 0.58408866 0.69003082
0.74923444 0.41742200 0.63563941
0.91590111 0.58408866 0.36368233
0.74923444 0.75075533 0.20050433
0.89991114 0.87877819 0.78069389
0.74923444 0.75075533 0.52685658
0.91590111 0.91742200 0.47246516
0.74923444 0.75075533 0.41807375
0.91590111 0.91742200 0.58124799
0.56498984 0.52723424 0.76526563
0.91590111 0.91742200 0.25489887
0.74923444 0.75075533 0.30929092
0.91590111 0.91742200 0.69003082
0.74923444 0.75075533 0.63563941
0.91590111 0.91742200 0.36368233
0.47443860 0.69663264 0.99969650
position of ions in cartesian coordinates (Angst):
0.77586126 0.79015255 5.77318132
2.65299463 2.44823868 22.54917201
0.77586126 0.79015255 15.16993956
2.34197129 2.35626258 13.60383109
0.77586126 0.79015255 12.03772291
2.34197129 2.35626258 16.73604775
9.28846028 1.65943399 21.31418389
2.34197129 2.35626258 7.33937963
0.77586126 0.79015255 8.90550625
2.34197129 2.35626258 19.86826441
0.77586126 0.79015255 18.30215622
2.34197129 2.35626258 10.47161443
0.77586126 3.92237261 5.77318132
2.32530519 5.08720673 22.80112864
0.77586126 3.92237261 15.16993956
2.34197129 5.48848255 13.60383109
0.77586126 3.92237261 12.03772291
2.34197129 5.48848255 16.73604775
8.80308323 3.64631161 22.43817556
2.34197129 5.48848255 7.33937963
0.77586126 3.92237261 8.90550625
2.34197129 5.48848255 19.86826441
0.77586126 3.92237261 18.30215622
2.34197129 5.48848255 10.47161443
0.77586126 7.05459258 5.77318132
5.40488591 5.92641173 24.46511360
0.77586126 7.05459258 15.16993956
2.34197129 8.62070261 13.60383109
0.77586126 7.05459258 12.03772291
2.34197129 8.62070261 16.73604775
8.49460357 6.53827609 22.23126576
2.34197129 8.62070261 7.33937963
0.77586126 7.05459258 8.90550625
2.34197129 8.62070261 19.86826441
0.77586126 7.05459258 18.30215622
2.34197129 8.62070261 10.47161443
3.90808132 0.79015255 5.77318132
5.83743795 2.47579533 22.72977136
3.90808132 0.79015255 15.16993956
5.47419126 2.35626258 13.60383109
3.90808132 0.79015255 12.03772291
5.47419126 2.35626258 16.73604775
4.44834426 2.44933302 22.25065027
5.47419126 2.35626258 7.33937963
3.90808132 0.79015255 8.90550625
5.47419126 2.35626258 19.86826441
3.90808132 0.79015255 18.30215622
5.47419126 2.35626258 10.47161443
3.90808132 3.92237261 5.77318132
6.05026309 4.65793536 20.77793142
3.90808132 3.92237261 15.16993956
5.47419126 5.48848255 13.60383109
3.90808132 3.92237261 12.03772291
5.47419126 5.48848255 16.73604775
5.99287909 5.63717126 21.99183104
5.47419126 5.48848255 7.33937963
3.90808132 3.92237261 8.90550625
5.47419126 5.48848255 19.86826441
3.90808132 3.92237261 18.30215622
5.47419126 5.48848255 10.47161443
3.90808132 7.05459258 5.77318132
5.89639184 8.67124593 22.79512639
3.90808132 7.05459258 15.16993956
5.47419126 8.62070261 13.60383109
3.90808132 7.05459258 12.03772291
5.47419126 8.62070261 16.73604775
7.00937341 3.87276661 25.53753590
5.47419126 8.62070261 7.33937963
3.90808132 7.05459258 8.90550625
5.47419126 8.62070261 19.86826441
3.90808132 7.05459258 18.30215622
5.47419126 8.62070261 10.47161443
7.04030129 0.79015255 5.77318132
7.45956852 3.50697784 23.82713268
7.04030129 0.79015255 15.16993956
8.60641132 2.35626258 13.60383109
7.04030129 0.79015255 12.03772291
8.60641132 2.35626258 16.73604775
7.30983434 2.12926812 22.44140271
8.60641132 2.35626258 7.33937963
7.04030129 0.79015255 8.90550625
8.60641132 2.35626258 19.86826441
7.04030129 0.79015255 18.30215622
8.60641132 2.35626258 10.47161443
7.04030129 3.92237261 5.77318132
8.46651535 5.13767854 22.73963479
7.04030129 3.92237261 15.16993956
8.60641132 5.48848255 13.60383109
7.04030129 3.92237261 12.03772291
8.60641132 5.48848255 16.73604775
6.35390028 4.65535635 23.23109870
8.60641132 5.48848255 7.33937963
7.04030129 3.92237261 8.90550625
8.60641132 5.48848255 19.86826441
7.04030129 3.92237261 18.30215622
8.60641132 5.48848255 10.47161443
7.04030129 7.05459258 5.77318132
8.45615901 8.25757987 22.47875338
7.04030129 7.05459258 15.16993956
8.60641132 8.62070261 13.60383109
7.04030129 7.05459258 12.03772291
8.60641132 8.62070261 16.73604775
5.30901743 4.95424089 22.03452286
8.60641132 8.62070261 7.33937963
7.04030129 7.05459258 8.90550625
8.60641132 8.62070261 19.86826441
7.04030129 7.05459258 18.30215622
8.60641132 8.62070261 10.47161443
4.45813822 6.54602006 28.78456123
--------------------------------------------------------------------------------------------------------
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 435989. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22836. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0000: real time 0.0000
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 1202
Maximum index for augmentation-charges 635 (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 0.0443: real time 0.0443
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3680: real time 0.3679
SETDIJ: cpu time 0.4275: real time 0.4274
EDDAV: cpu time 133.6141: real time 133.7350
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 134.4177: real time 134.5384
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.1373586E+05 (-0.7203509E+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 = 449125.07835632
-Hartree energ DENC = -642293.41391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.45266346
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01373653
eigenvalues EBANDS = -13950.78453514
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13735.85954111 eV
energy without entropy = 13735.87327764 energy(sigma->0) = 13735.86411996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 119.8962: real time 119.9587
DOS: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 119.9012: real time 119.9637
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1376112E+05 (-0.1327574E+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 = 449125.07835632
-Hartree energ DENC = -642293.41391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.45266346
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.01960281
eigenvalues EBANDS = -27711.93786223
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.26044663 eV
energy without entropy = -25.28004944 energy(sigma->0) = -25.26698090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 142.5962: real time 142.6460
DOS: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 142.6006: real time 142.6503
eigenvalue-minimisations : 9944
total energy-change (2. order) :-0.6940917E+03 (-0.6597082E+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 = 449125.07835632
-Hartree energ DENC = -642293.41391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.45266346
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04809443
eigenvalues EBANDS = -28405.96189321
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -719.35217486 eV
energy without entropy = -719.30408043 energy(sigma->0) = -719.33614338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 134.2979: real time 134.3512
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 134.3040: real time 134.3573
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.2997517E+02 (-0.2882479E+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 = 449125.07835632
-Hartree energ DENC = -642293.41391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.45266346
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.05384253
eigenvalues EBANDS = -28435.93131036
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -749.32734011 eV
energy without entropy = -749.27349758 energy(sigma->0) = -749.30939260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 146.0990: real time 146.1398
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6654: real time 0.6716
MIXING: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 146.7750: real time 146.8219
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.1734377E+01 (-0.1700533E+01)
number of electron 1526.0004445 magnetization
augmentation part 268.7377448 magnetization
Broyden mixing:
rms(total) = 0.11378E+03 rms(broyden)= 0.11378E+03
rms(prec ) = 0.11392E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642293.41391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.45266346
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.04891275
eigenvalues EBANDS = -28437.67061743
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -751.06171740 eV
energy without entropy = -751.01280464 energy(sigma->0) = -751.04541315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1592: real time 0.1591
SETDIJ: cpu time 0.0674: real time 0.0674
EDDAV: cpu time 148.7974: real time 148.8436
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6702: real time 0.6840
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 149.7073: real time 149.7672
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.1890963E+04 (-0.1199699E+04)
number of electron 1526.0007826 magnetization
augmentation part 282.0386028 magnetization
Broyden mixing:
rms(total) = 0.33062E+02 rms(broyden)= 0.33057E+02
rms(prec ) = 0.56622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -645056.65076868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.54911863
PAW double counting = 272892.85350203 -271127.88641563
entropy T*S EENTRO = -0.00235641
eigenvalues EBANDS = -27311.43841874
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2642.02497194 eV
energy without entropy = -2642.02261553 energy(sigma->0) = -2642.02418647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1859: real time 0.1859
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 156.4721: real time 156.5147
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6025: real time 0.6085
MIXING: cpu time 0.0076: real time 0.0075
--------------------------------------------
LOOP: cpu time 157.3523: real time 157.4008
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.6674743E+05 (-0.8651217E+05)
number of electron 1526.0005723 magnetization
augmentation part 268.0223131 magnetization
Broyden mixing:
rms(total) = 0.28923E+03 rms(broyden)= 0.28923E+03
rms(prec ) = 0.32190E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4938
0.9668 0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -637386.86330620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7250.88642097
PAW double counting = 300301.66068303 -298537.42844717
entropy T*S EENTRO = -0.00048107
eigenvalues EBANDS = -101729.26511039
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69389.45987397 eV
energy without entropy = -69389.45939290 energy(sigma->0) = -69389.45971362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1717: real time 0.1717
SETDIJ: cpu time 0.0681: real time 0.0680
EDDAV: cpu time 141.7961: real time 141.8969
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6284: real time 0.6369
MIXING: cpu time 0.0093: real time 0.0093
--------------------------------------------
LOOP: cpu time 142.6786: real time 142.7878
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.3111782E+04 (-0.4924979E+04)
number of electron 1526.0005885 magnetization
augmentation part 273.2871444 magnetization
Broyden mixing:
rms(total) = 0.42666E+03 rms(broyden)= 0.42666E+03
rms(prec ) = 0.45305E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3577
0.9765 0.0458 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -635025.43535573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7232.58054772
PAW double counting = 324747.66836184 -323015.31997663
entropy T*S EENTRO = -0.00790670
eigenvalues EBANDS = -100928.71441075
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66277.67837339 eV
energy without entropy = -66277.67046669 energy(sigma->0) = -66277.67573783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1711: real time 0.1711
SETDIJ: cpu time 0.0664: real time 0.0664
EDDAV: cpu time 148.7459: real time 148.7950
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6412: real time 0.6502
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 149.6416: real time 149.6997
eigenvalue-minimisations : 10944
total energy-change (2. order) : 0.3167831E+05 (-0.8927010E+03)
number of electron 1526.0006545 magnetization
augmentation part 287.7031125 magnetization
Broyden mixing:
rms(total) = 0.39059E+03 rms(broyden)= 0.39059E+03
rms(prec ) = 0.41363E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
0.9831 0.1452 0.1452 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -629808.09272421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.20265232
PAW double counting = 319461.31947399 -317817.12790424
entropy T*S EENTRO = -0.00731033
eigenvalues EBANDS = -74336.21678023
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34599.37222585 eV
energy without entropy = -34599.36491552 energy(sigma->0) = -34599.36978907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1628: real time 0.1628
SETDIJ: cpu time 0.0658: real time 0.0658
EDDAV: cpu time 139.7750: real time 139.8195
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6197: real time 0.6275
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 140.6367: real time 140.6890
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.1254198E+05 (-0.9945564E+03)
number of electron 1526.0006276 magnetization
augmentation part 289.4970872 magnetization
Broyden mixing:
rms(total) = 0.34944E+03 rms(broyden)= 0.34944E+03
rms(prec ) = 0.36996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3027
1.0109 0.1612 0.1612 0.1232 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -634590.48182177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7190.62918431
PAW double counting = 313933.50367310 -312277.26151030
entropy T*S EENTRO = -0.00756229
eigenvalues EBANDS = -57025.32051920
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22057.38818930 eV
energy without entropy = -22057.38062700 energy(sigma->0) = -22057.38566853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1591: real time 0.1590
SETDIJ: cpu time 0.0681: real time 0.0681
EDDAV: cpu time 150.3156: real time 150.3681
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7034: real time 0.7234
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 151.2628: real time 151.3351
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.1143666E+05 (-0.1068942E+04)
number of electron 1526.0006670 magnetization
augmentation part 303.0959107 magnetization
Broyden mixing:
rms(total) = 0.26422E+03 rms(broyden)= 0.26422E+03
rms(prec ) = 0.28039E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
1.5169 0.3368 0.3368 0.1435 0.2230 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -635290.38246086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.73803329
PAW double counting = 341408.08849027 -339703.37941745
entropy T*S EENTRO = 0.00020413
eigenvalues EBANDS = -44957.34461090
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10620.72939467 eV
energy without entropy = -10620.72959880 energy(sigma->0) = -10620.72946272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1869: real time 0.1869
SETDIJ: cpu time 0.0770: real time 0.0770
EDDAV: cpu time 158.2764: real time 158.3315
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6596: real time 0.6652
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 159.2176: real time 159.2782
eigenvalue-minimisations : 10584
total energy-change (2. order) : 0.7969305E+04 (-0.3223539E+04)
number of electron 1526.0007013 magnetization
augmentation part 302.9438431 magnetization
Broyden mixing:
rms(total) = 0.10693E+03 rms(broyden)= 0.10692E+03
rms(prec ) = 0.12009E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
1.8809 0.1440 0.3533 0.3533 0.3793 0.3793 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -636463.70469255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7272.34024204
PAW double counting = 428866.35436395 -427116.24330505
entropy T*S EENTRO = -0.00976977
eigenvalues EBANDS = -35921.71189460
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2651.42468914 eV
energy without entropy = -2651.41491937 energy(sigma->0) = -2651.42143255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1957: real time 0.1956
SETDIJ: cpu time 0.0767: real time 0.0767
EDDAV: cpu time 149.1034: real time 149.1703
DOS: cpu time 0.0157: real time 0.0157
CHARGE: cpu time 0.6938: real time 0.6966
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 150.0992: real time 150.1688
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.1657016E+04 (-0.2543472E+04)
number of electron 1526.0006007 magnetization
augmentation part 280.9595590 magnetization
Broyden mixing:
rms(total) = 0.43301E+02 rms(broyden)= 0.43299E+02
rms(prec ) = 0.47460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
2.4026 0.1440 0.3725 0.3725 0.4519 0.3690 0.3690 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641761.54268011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7309.61566975
PAW double counting = 454840.49826802 -453044.34132268
entropy T*S EENTRO = 0.00395848
eigenvalues EBANDS = -29050.19246718
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -994.40820686 eV
energy without entropy = -994.41216534 energy(sigma->0) = -994.40952635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3171: real time 0.3170
SETDIJ: cpu time 0.0718: real time 0.0718
EDDAV: cpu time 150.6534: real time 150.7044
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6534: real time 0.6593
MIXING: cpu time 0.0131: real time 0.0131
--------------------------------------------
LOOP: cpu time 151.7132: real time 151.7700
eigenvalue-minimisations : 9860
total energy-change (2. order) :-0.6809809E+03 (-0.1603424E+04)
number of electron 1526.0006941 magnetization
augmentation part 273.8353579 magnetization
Broyden mixing:
rms(total) = 0.35713E+02 rms(broyden)= 0.35709E+02
rms(prec ) = 0.45516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
2.1549 0.1440 0.5499 0.3757 0.3757 0.3508 0.3508 0.1743 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -636881.13321389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7303.87475974
PAW double counting = 479641.41560066 -477861.43126369
entropy T*S EENTRO = -0.01134521
eigenvalues EBANDS = -34589.65400156
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1675.38909711 eV
energy without entropy = -1675.37775189 energy(sigma->0) = -1675.38531537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1858: real time 0.1858
SETDIJ: cpu time 0.0825: real time 0.0824
EDDAV: cpu time 152.1963: real time 152.2418
DOS: cpu time 0.0074: real time 0.0074
CHARGE: cpu time 0.6832: real time 0.6890
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 153.1696: real time 153.2208
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.7331592E+03 (-0.3846561E+03)
number of electron 1526.0006555 magnetization
augmentation part 274.6589650 magnetization
Broyden mixing:
rms(total) = 0.25178E+02 rms(broyden)= 0.25175E+02
rms(prec ) = 0.30216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4970
2.0794 0.5906 0.1440 0.4117 0.4117 0.3367 0.3367 0.2988 0.1803 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -640320.37730819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7285.11560648
PAW double counting = 466450.59934041 -464696.25656674
entropy T*S EENTRO = 0.04660475
eigenvalues EBANDS = -30372.90796467
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.22992110 eV
energy without entropy = -942.27652585 energy(sigma->0) = -942.24545602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3781: real time 0.3781
SETDIJ: cpu time 0.0692: real time 0.0692
EDDAV: cpu time 151.2456: real time 151.2891
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7136: real time 0.7200
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 152.4402: real time 152.4901
eigenvalue-minimisations : 9864
total energy-change (2. order) : 0.1903143E+03 (-0.8179635E+02)
number of electron 1526.0004945 magnetization
augmentation part 271.4215118 magnetization
Broyden mixing:
rms(total) = 0.22447E+02 rms(broyden)= 0.22444E+02
rms(prec ) = 0.23507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
1.8619 0.1440 0.4861 0.4861 0.3832 0.3832 0.3601 0.3601 0.3018 0.1838
0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -639509.19470488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7270.21468614
PAW double counting = 446354.47772483 -444615.37364527
entropy T*S EENTRO = 0.02929295
eigenvalues EBANDS = -30963.61938278
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -751.91566214 eV
energy without entropy = -751.94495510 energy(sigma->0) = -751.92542646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.3102: real time 0.3101
SETDIJ: cpu time 0.0867: real time 0.0866
EDDAV: cpu time 148.4040: real time 148.4553
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6764: real time 0.6856
MIXING: cpu time 0.0175: real time 0.0175
--------------------------------------------
LOOP: cpu time 149.4992: real time 149.5595
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.2863620E+02 (-0.1736629E+02)
number of electron 1526.0004823 magnetization
augmentation part 273.0354763 magnetization
Broyden mixing:
rms(total) = 0.21967E+02 rms(broyden)= 0.21966E+02
rms(prec ) = 0.22377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4775
1.6803 0.7354 0.7354 0.1440 0.3902 0.3902 0.3390 0.3390 0.3554 0.2828
0.1806 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -639196.86209887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7255.17411044
PAW double counting = 425423.03120848 -423706.42487686
entropy T*S EENTRO = 0.07504284
eigenvalues EBANDS = -31209.82321220
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -723.27945930 eV
energy without entropy = -723.35450215 energy(sigma->0) = -723.30447358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.3579: real time 0.3579
SETDIJ: cpu time 0.0741: real time 0.0741
EDDAV: cpu time 145.9375: real time 145.9983
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7484: real time 0.7543
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 147.1454: real time 147.2120
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.3745137E+02 (-0.7074032E+01)
number of electron 1526.0004835 magnetization
augmentation part 276.7834269 magnetization
Broyden mixing:
rms(total) = 0.22352E+02 rms(broyden)= 0.22352E+02
rms(prec ) = 0.22874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4991
1.6871 0.9266 0.9266 0.1440 0.4032 0.4032 0.3464 0.3464 0.4011 0.3256
0.2419 0.1815 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -639668.43364143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7237.72757159
PAW double counting = 403173.76851932 -401486.39674230
entropy T*S EENTRO = -0.12944914
eigenvalues EBANDS = -30653.91470941
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685.82808451 eV
energy without entropy = -685.69863537 energy(sigma->0) = -685.78493480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.3480: real time 0.3479
SETDIJ: cpu time 0.0711: real time 0.0711
EDDAV: cpu time 143.0721: real time 143.1208
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7062: real time 0.7120
MIXING: cpu time 0.0211: real time 0.0211
--------------------------------------------
LOOP: cpu time 144.2235: real time 144.2778
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.1521962E+01 (-0.5476824E+01)
number of electron 1526.0004943 magnetization
augmentation part 277.9779897 magnetization
Broyden mixing:
rms(total) = 0.22813E+02 rms(broyden)= 0.22813E+02
rms(prec ) = 0.23428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5288
1.7043 1.1719 1.1719 0.1440 0.4087 0.4087 0.3597 0.3597 0.3981 0.3981
0.2707 0.2707 0.1810 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -639711.72560470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7230.79532316
PAW double counting = 395210.95032769 -393536.48790402
entropy T*S EENTRO = -0.07747871
eigenvalues EBANDS = -30592.35507711
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.35004684 eV
energy without entropy = -687.27256812 energy(sigma->0) = -687.32422060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2553: real time 0.2553
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 144.7109: real time 144.7720
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7485: real time 0.7564
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 145.8208: real time 145.8897
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.1912716E+02 (-0.5237999E+01)
number of electron 1526.0004983 magnetization
augmentation part 280.3349111 magnetization
Broyden mixing:
rms(total) = 0.23647E+02 rms(broyden)= 0.23646E+02
rms(prec ) = 0.25530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
1.7921 1.3303 1.3303 0.1440 0.5401 0.5401 0.4007 0.4007 0.3500 0.3500
0.3016 0.3016 0.2181 0.1813 0.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -640272.53365517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.30817312
PAW double counting = 383897.60661555 -382245.97530930
entropy T*S EENTRO = -0.08902288
eigenvalues EBANDS = -29976.09005761
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -668.22288943 eV
energy without entropy = -668.13386655 energy(sigma->0) = -668.19321514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2365: real time 0.2365
SETDIJ: cpu time 0.1255: real time 0.1254
EDDAV: cpu time 145.9926: real time 146.0735
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6208: real time 0.6273
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 147.0050: real time 147.0924
eigenvalue-minimisations : 9496
total energy-change (2. order) : 0.4992694E+02 (-0.5799992E+01)
number of electron 1526.0004991 magnetization
augmentation part 279.7476402 magnetization
Broyden mixing:
rms(total) = 0.20290E+02 rms(broyden)= 0.20289E+02
rms(prec ) = 0.20648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5712
1.8269 1.4939 1.4939 0.6391 0.6391 0.1440 0.3994 0.3994 0.3486 0.3486
0.3891 0.2386 0.2386 0.1556 0.1817 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -640882.63608130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.35978932
PAW double counting = 378065.20617385 -376417.00296565
entropy T*S EENTRO = 0.09087593
eigenvalues EBANDS = -29310.86410749
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -618.29594848 eV
energy without entropy = -618.38682442 energy(sigma->0) = -618.32624046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.3030: real time 0.3030
SETDIJ: cpu time 0.0796: real time 0.0796
EDDAV: cpu time 142.5136: real time 142.5819
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6417: real time 0.6485
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 143.5660: real time 143.6410
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.8717939E+01 (-0.4759049E+01)
number of electron 1526.0004960 magnetization
augmentation part 278.3474434 magnetization
Broyden mixing:
rms(total) = 0.18943E+02 rms(broyden)= 0.18943E+02
rms(prec ) = 0.19881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
1.8034 1.5666 1.5666 0.6737 0.6737 0.1440 0.3996 0.3996 0.3484 0.3484
0.3778 0.2757 0.2468 0.2468 0.1553 0.1824 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641333.92121037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.07635131
PAW double counting = 374397.56178479 -372757.93499210
entropy T*S EENTRO = -0.08764552
eigenvalues EBANDS = -28839.82266459
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.57800963 eV
energy without entropy = -609.49036411 energy(sigma->0) = -609.54879445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.3773: real time 0.3772
SETDIJ: cpu time 0.1073: real time 0.1072
EDDAV: cpu time 136.3630: real time 136.4128
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7276: real time 0.7351
MIXING: cpu time 0.1829: real time 0.1829
--------------------------------------------
LOOP: cpu time 137.7630: real time 137.8201
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.1158101E+02 (-0.2832889E+01)
number of electron 1526.0004916 magnetization
augmentation part 278.0442978 magnetization
Broyden mixing:
rms(total) = 0.17881E+02 rms(broyden)= 0.17881E+02
rms(prec ) = 0.18573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.7715 1.5945 1.5945 0.6675 0.6675 0.1440 0.4001 0.4001 0.3660 0.3485
0.3485 0.3337 0.3337 0.2493 0.2493 0.1555 0.1821 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641418.56860494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.08855193
PAW double counting = 371102.22925828 -369469.97192726
entropy T*S EENTRO = 0.00795525
eigenvalues EBANDS = -28736.33259855
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -597.99699843 eV
energy without entropy = -598.00495367 energy(sigma->0) = -597.99965018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2498: real time 0.2498
SETDIJ: cpu time 0.0663: real time 0.0663
EDDAV: cpu time 133.2352: real time 133.2886
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6558: real time 0.6647
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 134.2327: real time 134.2950
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.9727708E+00 (-0.3904905E+00)
number of electron 1526.0004954 magnetization
augmentation part 279.6880603 magnetization
Broyden mixing:
rms(total) = 0.17887E+02 rms(broyden)= 0.17886E+02
rms(prec ) = 0.18690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
1.6571 1.6571 1.6699 0.6703 0.6703 0.5821 0.5821 0.1440 0.4023 0.4023
0.3509 0.3509 0.3716 0.2461 0.2461 0.1553 0.1928 0.1795 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641351.61351000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.90679854
PAW double counting = 369729.11432242 -368100.65143447
entropy T*S EENTRO = -0.01287126
eigenvalues EBANDS = -28798.31789968
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -597.02422759 eV
energy without entropy = -597.01135633 energy(sigma->0) = -597.01993717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.1629: real time 0.1629
SETDIJ: cpu time 0.0678: real time 0.0678
EDDAV: cpu time 138.3986: real time 138.4688
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7009: real time 0.7075
MIXING: cpu time 0.0246: real time 0.0246
--------------------------------------------
LOOP: cpu time 139.3594: real time 139.4361
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.6027114E+01 (-0.8848470E+00)
number of electron 1526.0004871 magnetization
augmentation part 277.7568760 magnetization
Broyden mixing:
rms(total) = 0.17286E+02 rms(broyden)= 0.17286E+02
rms(prec ) = 0.17977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
1.7344 1.7344 1.6784 0.9696 0.9696 0.6283 0.6283 0.1440 0.4011 0.4011
0.3503 0.3503 0.3841 0.2847 0.2496 0.2496 0.1906 0.1816 0.1552 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641860.09115764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.98888775
PAW double counting = 364176.31146041 -362551.72704834
entropy T*S EENTRO = -0.06440574
eigenvalues EBANDS = -28280.96521724
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -590.99711395 eV
energy without entropy = -590.93270820 energy(sigma->0) = -590.97564536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2144: real time 0.2144
SETDIJ: cpu time 0.0787: real time 0.0787
EDDAV: cpu time 141.1741: real time 141.2402
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6792: real time 0.6883
MIXING: cpu time 0.0267: real time 0.0267
--------------------------------------------
LOOP: cpu time 142.1793: real time 142.2546
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.7334555E+01 (-0.9479439E+00)
number of electron 1526.0004907 magnetization
augmentation part 278.8988816 magnetization
Broyden mixing:
rms(total) = 0.16842E+02 rms(broyden)= 0.16842E+02
rms(prec ) = 0.17194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
1.9922 1.6889 1.6889 1.5107 1.5107 0.6374 0.6374 0.1440 0.4011 0.4011
0.3505 0.3505 0.3823 0.3823 0.2567 0.2567 0.2476 0.1797 0.1797 0.1565
0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -641706.96679862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.81492162
PAW double counting = 363089.13890576 -361466.59827661
entropy T*S EENTRO = 0.00848067
eigenvalues EBANDS = -28427.61015901
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -583.66255933 eV
energy without entropy = -583.67104000 energy(sigma->0) = -583.66538622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2053: real time 0.2053
SETDIJ: cpu time 0.0755: real time 0.0755
EDDAV: cpu time 139.7403: real time 139.8350
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7038: real time 0.7114
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 140.7702: real time 140.8724
eigenvalue-minimisations : 9080
total energy-change (2. order) : 0.8426761E+01 (-0.9696055E+00)
number of electron 1526.0004848 magnetization
augmentation part 277.7523279 magnetization
Broyden mixing:
rms(total) = 0.15438E+02 rms(broyden)= 0.15438E+02
rms(prec ) = 0.15658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.0849 1.6960 1.6960 1.6777 1.6777 0.1440 0.6124 0.6124 0.4012 0.4012
0.3507 0.3507 0.4394 0.4394 0.3252 0.2541 0.2541 0.2392 0.1796 0.1796
0.1573 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642127.31665960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.79369989
PAW double counting = 361621.68084448 -360010.14344507
entropy T*S EENTRO = 0.03170199
eigenvalues EBANDS = -27988.83230715
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.23579861 eV
energy without entropy = -575.26750061 energy(sigma->0) = -575.24636594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2470: real time 0.2470
SETDIJ: cpu time 0.0978: real time 0.0978
EDDAV: cpu time 143.2563: real time 143.3165
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.9038: real time 0.9114
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 144.5433: real time 144.6111
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2337470E+01 (-0.7358999E+00)
number of electron 1526.0004823 magnetization
augmentation part 277.8555731 magnetization
Broyden mixing:
rms(total) = 0.14966E+02 rms(broyden)= 0.14966E+02
rms(prec ) = 0.15064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
2.0842 1.8285 1.8285 1.6864 1.6864 0.1440 0.5998 0.5998 0.4012 0.4012
0.6080 0.3506 0.3506 0.4686 0.3487 0.2497 0.2497 0.2518 0.1927 0.1811
0.1730 0.1564 0.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642145.95787245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.39071505
PAW double counting = 362221.54653112 -360611.60006848
entropy T*S EENTRO = -0.04461918
eigenvalues EBANDS = -27967.78338145
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.89832852 eV
energy without entropy = -572.85370934 energy(sigma->0) = -572.88345546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1983: real time 0.1982
SETDIJ: cpu time 0.0728: real time 0.0728
EDDAV: cpu time 143.3114: real time 143.4299
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.8481: real time 0.8563
MIXING: cpu time 0.0374: real time 0.0373
--------------------------------------------
LOOP: cpu time 144.4730: real time 144.5997
eigenvalue-minimisations : 9224
total energy-change (2. order) : 0.1875680E+01 (-0.4059221E+00)
number of electron 1526.0004840 magnetization
augmentation part 277.4945227 magnetization
Broyden mixing:
rms(total) = 0.14732E+02 rms(broyden)= 0.14732E+02
rms(prec ) = 0.14796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.0253 1.8922 1.8922 1.6807 1.6807 0.1440 0.6644 0.6024 0.6024 0.4012
0.4012 0.4865 0.3505 0.3505 0.3219 0.3219 0.2595 0.2595 0.2343 0.1802
0.1772 0.1548 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642258.27143230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.23531899
PAW double counting = 361309.49279010 -359701.30061347
entropy T*S EENTRO = -0.07530922
eigenvalues EBANDS = -27852.65376993
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -571.02264896 eV
energy without entropy = -570.94733975 energy(sigma->0) = -570.99754589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1843: real time 0.1842
SETDIJ: cpu time 0.0713: real time 0.0713
EDDAV: cpu time 140.8184: real time 140.8800
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6845: real time 0.6912
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 141.7981: real time 141.8663
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.6137406E+00 (-0.6781941E-01)
number of electron 1526.0004831 magnetization
augmentation part 277.5194309 magnetization
Broyden mixing:
rms(total) = 0.14852E+02 rms(broyden)= 0.14852E+02
rms(prec ) = 0.14910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
1.9270 1.9224 1.9224 1.6807 1.6807 0.1440 0.6160 0.6160 0.5870 0.5870
0.4011 0.4011 0.3504 0.3504 0.3736 0.3736 0.2726 0.2603 0.2603 0.2380
0.1802 0.1802 0.1559 0.1598 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642267.35671537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.94979756
PAW double counting = 360311.89053745 -358704.72944774
entropy T*S EENTRO = -0.08639054
eigenvalues EBANDS = -27841.62705656
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.40890834 eV
energy without entropy = -570.32251780 energy(sigma->0) = -570.38011149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2139: real time 0.2138
SETDIJ: cpu time 0.0863: real time 0.0863
EDDAV: cpu time 142.2761: real time 142.3448
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.8325: real time 0.8395
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 143.4480: real time 143.5236
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.3906028E-01 (-0.1469765E-01)
number of electron 1526.0004834 magnetization
augmentation part 277.5664223 magnetization
Broyden mixing:
rms(total) = 0.14963E+02 rms(broyden)= 0.14963E+02
rms(prec ) = 0.15022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.7145 1.7145 1.8860 1.8860 1.7090 1.0632 1.0632 0.1440 0.6078 0.6078
0.4012 0.4012 0.5650 0.3506 0.3506 0.4085 0.3715 0.2545 0.2545 0.2581
0.2321 0.1795 0.1795 0.1553 0.1546 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642273.86413347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.61936869
PAW double counting = 359580.02282605 -357973.27554063
entropy T*S EENTRO = -0.07559527
eigenvalues EBANDS = -27834.34714029
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.36984806 eV
energy without entropy = -570.29425279 energy(sigma->0) = -570.34464963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1903: real time 0.1903
SETDIJ: cpu time 0.0949: real time 0.0949
EDDAV: cpu time 137.9409: real time 138.0049
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7099: real time 0.7165
MIXING: cpu time 0.0369: real time 0.0368
--------------------------------------------
LOOP: cpu time 138.9776: real time 139.0481
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.1850819E+01 (-0.3393136E+00)
number of electron 1526.0004885 magnetization
augmentation part 277.6216881 magnetization
Broyden mixing:
rms(total) = 0.15519E+02 rms(broyden)= 0.15519E+02
rms(prec ) = 0.15637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
1.7880 1.7880 2.0486 1.5734 1.5734 1.5176 1.5176 0.7953 0.6153 0.6153
0.1440 0.4012 0.4012 0.3506 0.3506 0.3982 0.3982 0.3227 0.2578 0.2578
0.2324 0.2196 0.1797 0.1797 0.1556 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642279.80167971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7219.50609692
PAW double counting = 356786.37347084 -355179.34907289
entropy T*S EENTRO = -0.13565466
eigenvalues EBANDS = -27830.36419479
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.22066744 eV
energy without entropy = -572.08501279 energy(sigma->0) = -572.17544923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2184: real time 0.2184
SETDIJ: cpu time 0.0844: real time 0.0844
EDDAV: cpu time 137.1563: real time 137.2623
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.7010: real time 0.7084
MIXING: cpu time 0.0313: real time 0.0313
--------------------------------------------
LOOP: cpu time 138.1958: real time 138.3092
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.4876802E+00 (-0.2192632E+00)
number of electron 1526.0004868 magnetization
augmentation part 277.9539616 magnetization
Broyden mixing:
rms(total) = 0.16386E+02 rms(broyden)= 0.16386E+02
rms(prec ) = 0.16470E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
2.3299 1.8621 1.8621 1.7911 1.7911 1.4005 1.4005 0.8257 0.6283 0.6283
0.1440 0.4012 0.4012 0.3506 0.3506 0.4012 0.4012 0.3245 0.2580 0.2580
0.2751 0.2429 0.2257 0.1797 0.1797 0.1555 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642195.03728352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.58001512
PAW double counting = 354542.99301494 -352934.88748682
entropy T*S EENTRO = -0.12830641
eigenvalues EBANDS = -27914.80330741
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -571.73298725 eV
energy without entropy = -571.60468083 energy(sigma->0) = -571.69021844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1897: real time 0.1896
SETDIJ: cpu time 0.0738: real time 0.0738
EDDAV: cpu time 137.2216: real time 137.2862
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6671: real time 0.6746
MIXING: cpu time 0.0376: real time 0.0376
--------------------------------------------
LOOP: cpu time 138.1947: real time 138.2667
eigenvalue-minimisations : 9320
total energy-change (2. order) :-0.1932034E+01 (-0.1319037E+00)
number of electron 1526.0004863 magnetization
augmentation part 278.1558258 magnetization
Broyden mixing:
rms(total) = 0.17145E+02 rms(broyden)= 0.17145E+02
rms(prec ) = 0.17231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.4541 2.1331 2.1331 1.7163 1.7163 1.3321 1.3321 0.8878 0.6314 0.6314
0.1440 0.4012 0.4012 0.3506 0.3506 0.3878 0.3878 0.3536 0.3536 0.2981
0.2565 0.2565 0.2296 0.2211 0.1797 0.1797 0.1556 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642115.04705423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.19942669
PAW double counting = 353875.60991828 -352264.85648306
entropy T*S EENTRO = -0.09234366
eigenvalues EBANDS = -27999.02885177
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -573.66502090 eV
energy without entropy = -573.57267724 energy(sigma->0) = -573.63423968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2084: real time 0.2083
SETDIJ: cpu time 0.0789: real time 0.0789
EDDAV: cpu time 139.8172: real time 139.8815
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.6820: real time 0.6897
MIXING: cpu time 0.0426: real time 0.0426
--------------------------------------------
LOOP: cpu time 140.8332: real time 140.9051
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.1672501E+01 (-0.8488711E-01)
number of electron 1526.0004874 magnetization
augmentation part 278.2292884 magnetization
Broyden mixing:
rms(total) = 0.17938E+02 rms(broyden)= 0.17938E+02
rms(prec ) = 0.18038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.4638 2.1909 2.1909 1.7012 1.7012 1.3266 1.3266 0.8933 0.6305 0.6305
0.1440 0.4012 0.4012 0.3506 0.3506 0.3887 0.3887 0.3628 0.3628 0.3052
0.2573 0.2573 0.2295 0.2204 0.1798 0.1798 0.1557 0.1541 0.1541 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642103.67831700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.04302665
PAW double counting = 352530.88845930 -350917.57342161
entropy T*S EENTRO = -0.04911694
eigenvalues EBANDS = -28014.51851876
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.33752151 eV
energy without entropy = -575.28840457 energy(sigma->0) = -575.32114919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1993
SETDIJ: cpu time 0.0802: real time 0.0802
EDDAV: cpu time 130.3837: real time 130.4538
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.7180: real time 0.7255
MIXING: cpu time 0.0315: real time 0.0315
--------------------------------------------
LOOP: cpu time 131.4168: real time 131.4944
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.1198538E+00 (-0.9091121E-02)
number of electron 1526.0004870 magnetization
augmentation part 278.2505206 magnetization
Broyden mixing:
rms(total) = 0.18115E+02 rms(broyden)= 0.18115E+02
rms(prec ) = 0.18215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.4634 2.2187 2.2187 1.6844 1.6844 1.3146 1.3146 0.9057 0.6288 0.6288
0.1440 0.4012 0.4012 0.3744 0.3744 0.3506 0.3506 0.3953 0.3953 0.3058
0.3003 0.3003 0.2557 0.2557 0.2318 0.2200 0.1797 0.1797 0.1556 0.1542
0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642101.31236164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.94912459
PAW double counting = 352131.23802216 -350517.52491487
entropy T*S EENTRO = -0.03895954
eigenvalues EBANDS = -28017.31865290
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.45737534 eV
energy without entropy = -575.41841580 energy(sigma->0) = -575.44438883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1619: real time 0.1619
SETDIJ: cpu time 0.0653: real time 0.0652
EDDAV: cpu time 134.5273: real time 134.6052
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.8670: real time 0.8927
MIXING: cpu time 0.1471: real time 0.1471
--------------------------------------------
LOOP: cpu time 135.7736: real time 135.8772
eigenvalue-minimisations : 9488
total energy-change (2. order) : 0.1165285E+00 (-0.1752452E-02)
number of electron 1526.0004866 magnetization
augmentation part 278.2654410 magnetization
Broyden mixing:
rms(total) = 0.18225E+02 rms(broyden)= 0.18225E+02
rms(prec ) = 0.18324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.5300 2.5300 2.4643 1.6114 1.6114 1.3823 1.3823 1.1454 1.1454 0.1440
0.7302 0.6314 0.6314 0.4012 0.4012 0.3506 0.3506 0.4521 0.4521 0.3694
0.3694 0.3177 0.2577 0.2577 0.2353 0.2269 0.2213 0.1797 0.1797 0.1542
0.1542 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642104.44420473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.80831389
PAW double counting = 351780.05741463 -350166.36416801
entropy T*S EENTRO = -0.02928573
eigenvalues EBANDS = -28013.91928377
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.34084686 eV
energy without entropy = -575.31156113 energy(sigma->0) = -575.33108495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1960: real time 0.1960
SETDIJ: cpu time 0.0774: real time 0.0774
EDDAV: cpu time 127.7347: real time 127.7947
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6748: real time 0.6807
MIXING: cpu time 0.0352: real time 0.0352
--------------------------------------------
LOOP: cpu time 128.7221: real time 128.7881
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.2727185E+01 (-0.4712400E-01)
number of electron 1526.0004879 magnetization
augmentation part 278.2847448 magnetization
Broyden mixing:
rms(total) = 0.19047E+02 rms(broyden)= 0.19047E+02
rms(prec ) = 0.19163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.9318 2.9318 2.4892 1.6534 1.6534 1.3636 1.3636 1.3204 1.3204 0.7435
0.6274 0.6274 0.1440 0.4012 0.4012 0.3506 0.3506 0.4705 0.4705 0.3696
0.3696 0.2935 0.2935 0.2581 0.2581 0.2421 0.2276 0.2192 0.1797 0.1797
0.1556 0.1542 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642058.29723381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.90557052
PAW double counting = 350911.21620192 -349295.50001369
entropy T*S EENTRO = 0.00347738
eigenvalues EBANDS = -28064.94640115
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578.06803197 eV
energy without entropy = -578.07150935 energy(sigma->0) = -578.06919110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1989: real time 0.1989
SETDIJ: cpu time 0.0716: real time 0.0716
EDDAV: cpu time 124.5531: real time 124.6070
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7653: real time 0.7773
MIXING: cpu time 0.0427: real time 0.0427
--------------------------------------------
LOOP: cpu time 125.6373: real time 125.7030
eigenvalue-minimisations : 9232
total energy-change (2. order) :-0.2107404E+01 (-0.3995916E-01)
number of electron 1526.0004886 magnetization
augmentation part 278.2718795 magnetization
Broyden mixing:
rms(total) = 0.20241E+02 rms(broyden)= 0.20241E+02
rms(prec ) = 0.20366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
3.1242 3.1242 2.4785 1.6626 1.6626 1.3595 1.3595 1.3548 1.3548 0.7442
0.6254 0.6254 0.1440 0.4012 0.4012 0.3506 0.3506 0.4599 0.4599 0.3593
0.3593 0.3071 0.3071 0.2878 0.2572 0.2572 0.2338 0.2221 0.2221 0.1797
0.1797 0.1542 0.1542 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642032.95279357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.00910735
PAW double counting = 348001.71480561 -346384.77885212
entropy T*S EENTRO = 0.00908751
eigenvalues EBANDS = -28093.72715726
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.17543562 eV
energy without entropy = -580.18452313 energy(sigma->0) = -580.17846479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2312: real time 0.2311
SETDIJ: cpu time 0.0835: real time 0.0835
EDDAV: cpu time 120.2597: real time 120.3178
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6087: real time 0.6161
MIXING: cpu time 0.0642: real time 0.0642
--------------------------------------------
LOOP: cpu time 121.2516: real time 121.3177
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4946013E+00 (-0.6794707E-02)
number of electron 1526.0004881 magnetization
augmentation part 278.2815423 magnetization
Broyden mixing:
rms(total) = 0.20649E+02 rms(broyden)= 0.20649E+02
rms(prec ) = 0.20777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
3.3743 3.3743 2.4436 1.6719 1.6719 1.4180 1.4180 1.3766 1.3766 0.1440
0.6284 0.6284 0.6056 0.6056 0.4012 0.4012 0.3506 0.3506 0.3870 0.3870
0.3941 0.3941 0.3362 0.3123 0.2577 0.2577 0.2330 0.2297 0.2297 0.2163
0.1797 0.1797 0.1542 0.1542 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642027.56770176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.99903926
PAW double counting = 347066.81742800 -345449.63589190
entropy T*S EENTRO = 0.00990071
eigenvalues EBANDS = -28099.84317806
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.67003689 eV
energy without entropy = -580.67993760 energy(sigma->0) = -580.67333712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2474: real time 0.2474
SETDIJ: cpu time 0.0777: real time 0.0776
EDDAV: cpu time 102.0634: real time 102.1231
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5644: real time 0.5710
MIXING: cpu time 0.0411: real time 0.0411
--------------------------------------------
LOOP: cpu time 102.9982: real time 103.0644
eigenvalue-minimisations : 8608
total energy-change (2. order) : 0.6459703E-01 (-0.3483980E-03)
number of electron 1526.0004882 magnetization
augmentation part 278.2816655 magnetization
Broyden mixing:
rms(total) = 0.20616E+02 rms(broyden)= 0.20616E+02
rms(prec ) = 0.20743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
3.3824 3.3824 2.4419 1.6718 1.6718 1.4107 1.4107 1.3832 1.3832 0.6286
0.6286 0.1440 0.6148 0.5933 0.4012 0.4012 0.3506 0.3506 0.3898 0.3898
0.3945 0.3945 0.3345 0.3098 0.2577 0.2577 0.2321 0.2319 0.2319 0.2166
0.1797 0.1797 0.1556 0.1542 0.1542 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642028.66843655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.99383666
PAW double counting = 347117.29777165 -345500.15235334
entropy T*S EENTRO = 0.00944657
eigenvalues EBANDS = -28098.63607171
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.60543986 eV
energy without entropy = -580.61488643 energy(sigma->0) = -580.60858872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1559: real time 0.1558
SETDIJ: cpu time 0.0551: real time 0.0551
EDDAV: cpu time 98.4275: real time 98.4855
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5461: real time 0.5521
MIXING: cpu time 0.0424: real time 0.0423
--------------------------------------------
LOOP: cpu time 99.2311: real time 99.2950
eigenvalue-minimisations : 9432
total energy-change (2. order) :-0.3132580E+00 (-0.4712407E-03)
number of electron 1526.0004885 magnetization
augmentation part 278.2815971 magnetization
Broyden mixing:
rms(total) = 0.20717E+02 rms(broyden)= 0.20717E+02
rms(prec ) = 0.20846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
3.3849 3.3849 2.4382 1.6722 1.6722 1.4146 1.4146 1.3844 1.3844 0.6287
0.6287 0.5998 0.5998 0.1440 0.4012 0.4012 0.4177 0.4177 0.3506 0.3506
0.1668 0.3937 0.3937 0.3336 0.3127 0.2578 0.2578 0.2370 0.2370 0.2320
0.2170 0.1797 0.1797 0.1556 0.1542 0.1542 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642025.75336037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.07215359
PAW double counting = 346930.60678219 -345313.21051977
entropy T*S EENTRO = 0.00737759
eigenvalues EBANDS = -28102.19149797
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.91869788 eV
energy without entropy = -580.92607547 energy(sigma->0) = -580.92115707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1767: real time 0.1766
SETDIJ: cpu time 0.0656: real time 0.0656
EDDAV: cpu time 97.0632: real time 97.1121
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5389: real time 0.5486
MIXING: cpu time 0.0437: real time 0.0437
--------------------------------------------
LOOP: cpu time 97.8921: real time 97.9506
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.5411081E+00 (-0.6181080E-02)
number of electron 1526.0004885 magnetization
augmentation part 278.2494960 magnetization
Broyden mixing:
rms(total) = 0.20261E+02 rms(broyden)= 0.20261E+02
rms(prec ) = 0.20390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
3.5639 3.5639 2.4802 1.6698 1.6698 1.3507 1.3507 1.3251 1.3251 1.1682
1.1682 0.1440 0.6311 0.6311 0.6453 0.6453 0.4012 0.4012 0.3506 0.3506
0.4436 0.4436 0.3900 0.3900 0.3366 0.3366 0.2577 0.2577 0.2769 0.1797
0.1797 0.1542 0.1542 0.1556 0.2372 0.2312 0.2196 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642033.10520181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.96802868
PAW double counting = 348338.02070050 -346721.05415636
entropy T*S EENTRO = 0.00729525
eigenvalues EBANDS = -28093.76462288
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.37758976 eV
energy without entropy = -580.38488501 energy(sigma->0) = -580.38002151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1615: real time 0.1614
SETDIJ: cpu time 0.0650: real time 0.0650
EDDAV: cpu time 98.9145: real time 98.9652
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5314: real time 0.5390
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 99.7227: real time 99.7809
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.5885486E+00 (-0.2255509E-02)
number of electron 1526.0004883 magnetization
augmentation part 278.2372091 magnetization
Broyden mixing:
rms(total) = 0.19957E+02 rms(broyden)= 0.19957E+02
rms(prec ) = 0.20083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
4.0983 4.0983 2.5108 1.7269 1.7269 1.5030 1.5030 1.4322 1.4322 1.1660
1.1660 0.1440 0.6639 0.6639 0.4012 0.4012 0.5652 0.5652 0.5259 0.5259
0.3506 0.3506 0.3889 0.3889 0.3390 0.3390 0.2869 0.2577 0.2577 0.2572
0.1797 0.1797 0.1556 0.1542 0.1542 0.2352 0.2285 0.2206 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642042.08052728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.88001574
PAW double counting = 349020.67800416 -347404.03066952
entropy T*S EENTRO = 0.00579438
eigenvalues EBANDS = -28083.79202550
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -579.78904117 eV
energy without entropy = -579.79483555 energy(sigma->0) = -579.79097263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1553: real time 0.1553
SETDIJ: cpu time 0.0542: real time 0.0541
EDDAV: cpu time 95.6277: real time 95.6742
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5642: real time 0.5714
MIXING: cpu time 0.0486: real time 0.0486
--------------------------------------------
LOOP: cpu time 96.4538: real time 96.5074
eigenvalue-minimisations : 8728
total energy-change (2. order) :-0.8722503E+00 (-0.2983664E-02)
number of electron 1526.0004887 magnetization
augmentation part 278.2455564 magnetization
Broyden mixing:
rms(total) = 0.20379E+02 rms(broyden)= 0.20379E+02
rms(prec ) = 0.20510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
4.1803 4.1803 2.5130 1.7283 1.7283 1.4978 1.4978 1.4521 1.4521 1.1681
1.1681 0.1440 0.6570 0.6570 0.4012 0.4012 0.5596 0.5596 0.5398 0.5398
0.3506 0.3506 0.3900 0.3900 0.3344 0.3344 0.2577 0.2577 0.2828 0.2505
0.2342 0.2224 0.2224 0.1797 0.1797 0.1542 0.1542 0.1556 0.2024 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642029.51094702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.11409071
PAW double counting = 348159.59087661 -346542.58662908
entropy T*S EENTRO = 0.01117745
eigenvalues EBANDS = -28097.83022703
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -580.66129151 eV
energy without entropy = -580.67246896 energy(sigma->0) = -580.66501733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1740: real time 0.1739
SETDIJ: cpu time 0.0469: real time 0.0469
EDDAV: cpu time 95.3603: real time 95.4058
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5451: real time 0.5517
MIXING: cpu time 0.0559: real time 0.0559
--------------------------------------------
LOOP: cpu time 96.1858: real time 96.2378
eigenvalue-minimisations : 8664
total energy-change (2. order) : 0.2431318E+01 (-0.3024272E-01)
number of electron 1526.0004885 magnetization
augmentation part 278.3602017 magnetization
Broyden mixing:
rms(total) = 0.18734E+02 rms(broyden)= 0.18734E+02
rms(prec ) = 0.18855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
4.7077 4.7077 2.4828 1.7400 1.7400 1.5418 1.5418 1.4587 1.4587 1.2162
1.2162 0.6799 0.6799 0.1440 0.6453 0.6453 0.4012 0.4012 0.5857 0.5857
0.3506 0.3506 0.4519 0.4519 0.3878 0.3878 0.3457 0.3457 0.2950 0.2577
0.2577 0.2583 0.1797 0.1797 0.1556 0.1542 0.1542 0.2364 0.2301 0.2200
0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642048.97871273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.48446370
PAW double counting = 351843.50497666 -350227.21502041
entropy T*S EENTRO = 0.00793322
eigenvalues EBANDS = -28074.58398100
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -578.22997372 eV
energy without entropy = -578.23790693 energy(sigma->0) = -578.23261812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1828: real time 0.1827
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 98.7197: real time 98.7743
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5759: real time 0.5812
MIXING: cpu time 0.0529: real time 0.0529
--------------------------------------------
LOOP: cpu time 99.5816: real time 99.6415
eigenvalue-minimisations : 9152
total energy-change (2. order) : 0.4380058E+01 (-0.1000931E+00)
number of electron 1526.0004863 magnetization
augmentation part 278.4011541 magnetization
Broyden mixing:
rms(total) = 0.16155E+02 rms(broyden)= 0.16155E+02
rms(prec ) = 0.16253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
4.9461 4.9461 2.4743 1.7372 1.7372 1.6005 1.6005 1.3854 1.3854 1.2650
1.2650 0.8412 0.8412 0.1440 0.6594 0.6594 0.6086 0.6086 0.4012 0.4012
0.4674 0.4674 0.3506 0.3506 0.3883 0.3883 0.3487 0.3487 0.2949 0.2577
0.2577 0.2592 0.1556 0.1542 0.1542 0.1797 0.1797 0.2360 0.2296 0.2204
0.2089 0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642117.18481191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.53797640
PAW double counting = 357746.78079101 -356131.88266245
entropy T*S EENTRO = -0.02324246
eigenvalues EBANDS = -27999.62833299
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -573.84991555 eV
energy without entropy = -573.82667309 energy(sigma->0) = -573.84216806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2868: real time 0.2867
SETDIJ: cpu time 0.1611: real time 0.1610
EDDAV: cpu time 102.9433: real time 102.9970
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5125: real time 0.5205
MIXING: cpu time 0.0556: real time 0.0557
--------------------------------------------
LOOP: cpu time 103.9637: real time 104.0252
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.1675891E+01 (-0.3374268E-01)
number of electron 1526.0004846 magnetization
augmentation part 278.4291713 magnetization
Broyden mixing:
rms(total) = 0.15054E+02 rms(broyden)= 0.15054E+02
rms(prec ) = 0.15142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
4.8156 4.8156 2.4662 1.7246 1.7246 1.5621 1.5621 1.4645 1.4645 1.2528
1.2528 0.5368 0.7747 0.7747 0.1440 0.6373 0.6373 0.6225 0.6225 0.4012
0.4012 0.3506 0.3506 0.4615 0.4615 0.3866 0.3866 0.3492 0.3492 0.2938
0.2577 0.2577 0.1556 0.1542 0.1542 0.1797 0.1797 0.2642 0.2498 0.2371
0.2305 0.2199 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642149.33141690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.98393020
PAW double counting = 360442.93236594 -358827.84263339
entropy T*S EENTRO = -0.03599709
eigenvalues EBANDS = -27965.43064018
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -572.17402455 eV
energy without entropy = -572.13802747 energy(sigma->0) = -572.16202552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1652: real time 0.1651
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 98.9266: real time 99.0132
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5912: real time 0.5980
MIXING: cpu time 0.0592: real time 0.0592
--------------------------------------------
LOOP: cpu time 99.7988: real time 99.8921
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.9949998E+00 (-0.1398609E-01)
number of electron 1526.0004837 magnetization
augmentation part 278.4716611 magnetization
Broyden mixing:
rms(total) = 0.13946E+02 rms(broyden)= 0.13946E+02
rms(prec ) = 0.14030E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
4.5388 4.5388 2.4725 1.7701 1.7112 1.7112 1.5972 1.5972 1.4741 1.4741
1.2490 1.2490 0.7952 0.7952 0.1440 0.6467 0.6467 0.6284 0.6284 0.4012
0.4012 0.3506 0.3506 0.4654 0.4654 0.3872 0.3872 0.3478 0.3478 0.2577
0.2577 0.2860 0.2860 0.1556 0.1542 0.1542 0.1797 0.1797 0.2570 0.2375
0.2303 0.2199 0.2082 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642166.04745490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.83666760
PAW double counting = 363520.69156952 -361904.53907983
entropy T*S EENTRO = -0.04318958
eigenvalues EBANDS = -27948.62790447
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -571.17902479 eV
energy without entropy = -571.13583521 energy(sigma->0) = -571.16462827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1617: real time 0.1616
SETDIJ: cpu time 0.0614: real time 0.0613
EDDAV: cpu time 96.1328: real time 96.1890
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5315: real time 0.5386
MIXING: cpu time 0.0546: real time 0.0545
--------------------------------------------
LOOP: cpu time 96.9456: real time 97.0088
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.3251656E+01 (-0.1277606E+00)
number of electron 1526.0004809 magnetization
augmentation part 278.5281178 magnetization
Broyden mixing:
rms(total) = 0.10574E+02 rms(broyden)= 0.10574E+02
rms(prec ) = 0.10639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7688
2.6257 2.6257 2.5034 2.0402 1.5325 1.5325 1.6836 1.6836 1.3820 1.2775
1.2775 0.6981 0.6981 0.7126 0.7126 0.5855 0.5855 0.4671 0.4671 0.4656
0.4656 0.0678 0.4414 0.3846 0.3846 0.1304 0.2102 0.2102 0.1554 0.3088
0.3088 0.2654 0.2654 0.1818 0.2749 0.2588 0.2456 0.2082 0.2082 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642248.56995643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.29367012
PAW double counting = 372508.99635499 -370892.64582866
entropy T*S EENTRO = -0.09005178
eigenvalues EBANDS = -27862.46192368
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.92736858 eV
energy without entropy = -567.83731680 energy(sigma->0) = -567.89735132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1605: real time 0.1605
SETDIJ: cpu time 0.0674: real time 0.0674
EDDAV: cpu time 96.8499: real time 96.9119
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5755: real time 0.5807
MIXING: cpu time 0.0530: real time 0.0529
--------------------------------------------
LOOP: cpu time 97.7099: real time 97.7770
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.2805630E+00 (-0.2149603E+01)
number of electron 1526.0004770 magnetization
augmentation part 278.1654680 magnetization
Broyden mixing:
rms(total) = 0.21646E+01 rms(broyden)= 0.21631E+01
rms(prec ) = 0.28508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.6409 2.6409 2.4974 2.1042 1.8538 1.8538 1.5444 1.5444 1.2256 1.2256
1.2557 0.6659 0.6659 0.6723 0.6723 0.6993 0.6993 0.4615 0.4615 0.4773
0.4773 0.4271 0.3879 0.3879 0.0899 0.1681 0.1681 0.1274 0.3018 0.3018
0.3097 0.3097 0.1540 0.2810 0.2085 0.2085 0.2590 0.2385 0.2183 0.2060
0.2089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642669.59143309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.13345018
PAW double counting = 399952.77837304 -398333.12318873
entropy T*S EENTRO = -0.07241552
eigenvalues EBANDS = -27437.32195832
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.64680560 eV
energy without entropy = -567.57439007 energy(sigma->0) = -567.62266709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1555: real time 0.1555
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 94.9172: real time 94.9710
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5404: real time 0.5480
MIXING: cpu time 0.0510: real time 0.0510
--------------------------------------------
LOOP: cpu time 95.7186: real time 95.7799
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.1964281E+01 (-0.2891856E+00)
number of electron 1526.0004755 magnetization
augmentation part 278.3164796 magnetization
Broyden mixing:
rms(total) = 0.19524E+01 rms(broyden)= 0.19523E+01
rms(prec ) = 0.22687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.6410 2.6410 2.4731 2.1027 1.8669 1.8669 1.5462 1.5462 1.2153 1.2153
1.2554 0.7075 0.7075 0.6705 0.6705 0.6947 0.6947 0.0063 0.4616 0.4616
0.4785 0.4785 0.4289 0.1599 0.1599 0.3854 0.3854 0.1402 0.1520 0.1520
0.2977 0.2977 0.3104 0.3104 0.2011 0.2011 0.2767 0.2605 0.2420 0.2184
0.2088 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642607.32132018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.47051876
PAW double counting = 398228.24045861 -396609.55679229
entropy T*S EENTRO = -0.05780952
eigenvalues EBANDS = -27497.00794638
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -565.68252414 eV
energy without entropy = -565.62471463 energy(sigma->0) = -565.66325431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1546: real time 0.1545
SETDIJ: cpu time 0.0553: real time 0.0553
EDDAV: cpu time 100.6470: real time 100.6972
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.6490: real time 0.6591
MIXING: cpu time 0.0627: real time 0.0627
--------------------------------------------
LOOP: cpu time 101.5724: real time 101.6327
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2488297E+00 (-0.2630516E-01)
number of electron 1526.0004759 magnetization
augmentation part 278.3886165 magnetization
Broyden mixing:
rms(total) = 0.18074E+01 rms(broyden)= 0.18073E+01
rms(prec ) = 0.21952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
2.6864 2.6864 2.4745 2.1767 1.8413 1.8413 1.5576 1.5576 1.2796 1.2009
1.2009 0.8348 0.8348 0.6658 0.6658 0.6992 0.6992 0.4561 0.4561 0.4657
0.4657 0.4741 0.4741 0.0737 0.4341 0.3833 0.3833 0.1353 0.1970 0.1970
0.1561 0.3135 0.3135 0.2810 0.2810 0.1867 0.2756 0.2697 0.2489 0.2489
0.2080 0.2080 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642583.47858043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7208.45313713
PAW double counting = 399362.75254194 -397743.43848981
entropy T*S EENTRO = -0.05556603
eigenvalues EBANDS = -27521.21710416
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -565.43369449 eV
energy without entropy = -565.37812846 energy(sigma->0) = -565.41517248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1452: real time 0.1452
SETDIJ: cpu time 0.0509: real time 0.0509
EDDAV: cpu time 98.2036: real time 98.2587
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6879: real time 0.7195
MIXING: cpu time 0.0515: real time 0.0515
--------------------------------------------
LOOP: cpu time 99.1426: real time 99.2292
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.1160935E+01 (-0.2187634E-01)
number of electron 1526.0004750 magnetization
augmentation part 278.8942875 magnetization
Broyden mixing:
rms(total) = 0.15737E+01 rms(broyden)= 0.15737E+01
rms(prec ) = 0.17920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.6761 2.6761 2.4770 2.3057 1.9756 1.9756 1.6564 1.6564 1.1918 1.1918
1.2355 0.9644 0.9644 0.6981 0.6981 0.7152 0.7152 0.5561 0.5561 0.4671
0.4671 0.4886 0.4886 0.0832 0.4222 0.3800 0.3800 0.3724 0.3724 0.1363
0.1846 0.1846 0.1561 0.3010 0.3010 0.1849 0.2809 0.2457 0.2457 0.2576
0.2439 0.2188 0.2079 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642526.51519236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.08862603
PAW double counting = 399984.53087003 -398363.97591697
entropy T*S EENTRO = -0.15582470
eigenvalues EBANDS = -27578.79568830
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.27275942 eV
energy without entropy = -564.11693472 energy(sigma->0) = -564.22081785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1490: real time 0.1490
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 99.3271: real time 99.3775
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5026: real time 0.5129
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 100.0920: real time 100.1527
eigenvalue-minimisations : 9288
total energy-change (2. order) : 0.1433740E+00 (-0.7199181E-01)
number of electron 1526.0004761 magnetization
augmentation part 279.1704074 magnetization
Broyden mixing:
rms(total) = 0.10980E+01 rms(broyden)= 0.10979E+01
rms(prec ) = 0.14348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
2.6276 2.3909 2.2833 2.2833 2.0571 1.7968 1.4802 1.4802 1.1965 1.1965
0.8049 0.8049 0.6433 0.6433 0.6672 0.6672 0.6315 0.5414 0.5414 0.5249
0.3951 0.3951 0.3487 0.3487 0.3470 0.3470 0.1244 0.3032 0.3032 0.1564
0.1723 0.1961 0.1961 0.2565 0.2565 0.2018 0.2480 0.2335 0.2124 0.2168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642484.98935049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7209.78451362
PAW double counting = 403058.31172617 -401434.81405126
entropy T*S EENTRO = -0.15087462
eigenvalues EBANDS = -27623.82171565
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.12938538 eV
energy without entropy = -563.97851075 energy(sigma->0) = -564.07909384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1683: real time 0.1684
SETDIJ: cpu time 0.0617: real time 0.0616
EDDAV: cpu time 97.6696: real time 97.7228
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.5374: real time 0.5471
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 98.4927: real time 98.5555
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3604813E-01 (-0.2993211E+00)
number of electron 1526.0004728 magnetization
augmentation part 279.2551146 magnetization
Broyden mixing:
rms(total) = 0.58160E+00 rms(broyden)= 0.58087E+00
rms(prec ) = 0.75515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
2.6656 2.3501 2.3501 2.3370 2.0792 1.7789 1.4338 1.4338 1.2161 1.2161
0.7801 0.7801 0.9172 0.7942 0.7942 0.6461 0.6461 0.5426 0.5426 0.4468
0.4018 0.4018 0.1258 0.3590 0.3590 0.1562 0.1562 0.1586 0.3223 0.3223
0.3368 0.3368 0.3063 0.2070 0.2070 0.2203 0.2459 0.2459 0.2534 0.2392
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642425.07856551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.46306944
PAW double counting = 403968.05221176 -402342.47377933
entropy T*S EENTRO = -0.05914834
eigenvalues EBANDS = -27688.61958839
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.16543351 eV
energy without entropy = -564.10628517 energy(sigma->0) = -564.14571739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1921: real time 0.1920
SETDIJ: cpu time 0.0640: real time 0.0640
EDDAV: cpu time 97.7541: real time 97.8105
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.5370: real time 0.5436
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 98.6056: real time 98.6683
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.2211486E+00 (-0.2288072E-01)
number of electron 1526.0004714 magnetization
augmentation part 279.0546349 magnetization
Broyden mixing:
rms(total) = 0.49582E+00 rms(broyden)= 0.49575E+00
rms(prec ) = 0.60764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7635
2.6802 2.3710 2.3710 2.3438 1.9578 1.9578 1.4365 1.4365 1.1966 1.1966
0.8860 0.8860 0.8174 0.7843 0.7843 0.6977 0.6977 0.5552 0.5552 0.4111
0.4111 0.4625 0.3783 0.3783 0.3400 0.3400 0.1274 0.3477 0.3477 0.1557
0.1557 0.1644 0.3032 0.2807 0.2604 0.2604 0.2534 0.2337 0.2054 0.2054
0.2155 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642464.76868824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.79057161
PAW double counting = 404099.86825819 -402473.44059523
entropy T*S EENTRO = -0.03726878
eigenvalues EBANDS = -27649.90692935
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.94428495 eV
energy without entropy = -563.90701617 energy(sigma->0) = -563.93186202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.3455: real time 0.3455
SETDIJ: cpu time 0.0477: real time 0.0477
EDDAV: cpu time 98.7368: real time 98.7877
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6246: real time 0.6329
MIXING: cpu time 0.0509: real time 0.0509
--------------------------------------------
LOOP: cpu time 99.8097: real time 99.8689
eigenvalue-minimisations : 9248
total energy-change (2. order) : 0.1919688E+00 (-0.1120371E-01)
number of electron 1526.0004721 magnetization
augmentation part 278.9639407 magnetization
Broyden mixing:
rms(total) = 0.45563E+00 rms(broyden)= 0.45560E+00
rms(prec ) = 0.54203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
2.6823 2.3764 2.3764 2.3438 1.9880 1.9880 1.4306 1.4306 1.0743 1.0743
1.2080 1.2080 0.7717 0.7717 0.7768 0.7768 0.6023 0.6023 0.6296 0.4714
0.4714 0.4682 0.4057 0.4057 0.3529 0.3529 0.3471 0.3471 0.1326 0.1580
0.1580 0.1599 0.3057 0.2836 0.2623 0.2623 0.2535 0.2011 0.2058 0.2139
0.2139 0.2310 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642489.24614918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.75070994
PAW double counting = 404069.16233056 -402442.56430071
entropy T*S EENTRO = -0.02940564
eigenvalues EBANDS = -27625.37586795
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.75231612 eV
energy without entropy = -563.72291048 energy(sigma->0) = -563.74251424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1496: real time 0.1495
SETDIJ: cpu time 0.0514: real time 0.0514
EDDAV: cpu time 99.3554: real time 99.4046
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5317: real time 0.5412
MIXING: cpu time 0.0661: real time 0.0661
--------------------------------------------
LOOP: cpu time 100.1577: real time 100.2162
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.1631387E+00 (-0.1643938E-01)
number of electron 1526.0004721 magnetization
augmentation part 278.7193827 magnetization
Broyden mixing:
rms(total) = 0.34112E+00 rms(broyden)= 0.34107E+00
rms(prec ) = 0.37025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
2.6817 2.3693 2.3693 2.3447 1.9558 1.9558 1.4531 1.4531 1.5837 1.1862
1.1862 1.0360 1.0360 0.7289 0.7289 0.7254 0.7254 0.6005 0.6005 0.4839
0.4839 0.4510 0.4020 0.4020 0.3654 0.3654 0.3472 0.3472 0.1242 0.3174
0.2992 0.2992 0.1550 0.1550 0.1685 0.2624 0.2624 0.2531 0.2321 0.2048
0.2048 0.2214 0.2214 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642507.51539565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.55981103
PAW double counting = 404034.55915236 -402408.30196295
entropy T*S EENTRO = -0.09123092
eigenvalues EBANDS = -27606.34991819
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.58917746 eV
energy without entropy = -563.49794654 energy(sigma->0) = -563.55876715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.2574: real time 0.2573
SETDIJ: cpu time 0.0590: real time 0.0590
EDDAV: cpu time 86.1824: real time 86.2348
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 86.5023: real time 86.5547
eigenvalue-minimisations : 9272
total energy-change (2. order) : 0.1187620E-01 (-0.1840601E-01)
number of electron 1526.0004721 magnetization
augmentation part 278.7193827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 449125.07835632
-Hartree energ DENC = -642524.44708293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.50536268
PAW double counting = 404017.50722002 -402391.66471453
entropy T*S EENTRO = -0.12300386
eigenvalues EBANDS = -27588.90544950
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -563.57730126 eV
energy without entropy = -563.45429740 energy(sigma->0) = -563.53629997
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3355 2 -74.2682 3 -74.6146 4 -74.6371 5 -74.6390
6 -74.6314 7 -74.3066 8 -74.4947 9 -74.6370 10 -74.3823
11 -74.4556 12 -74.5619 13 -74.3524 14 -74.4330 15 -74.6054
16 -74.6372 17 -74.6283 18 -74.6260 19 -75.1582 20 -74.4810
21 -74.6329 22 -74.3617 23 -74.4188 24 -74.5626 25 -74.3392
26 -74.1883 27 -74.6076 28 -74.6387 29 -74.6301 30 -74.6188
31 -75.4856 32 -74.4868 33 -74.6288 34 -74.5594 35 -74.4953
36 -74.5584 37 -74.3202 38 -76.7306 39 -74.6002 40 -74.6368
41 -74.6314 42 -74.6420 43 -75.5252 44 -74.4787 45 -74.6267
46 -74.2524 47 -74.4833 48 -74.5625 49 -74.3095 50 -79.2228
51 -74.6061 52 -74.6335 53 -74.6314 54 -74.5955 55 -90.8858
56 -74.4679 57 -74.6222 58 -76.2142 59 -74.3777 60 -74.5682
61 -74.3218 62 -74.3669 63 -74.6019 64 -74.6378 65 -74.6364
66 -74.6293 67 -74.3675 68 -74.4819 69 -74.6267 70 -74.4000
71 -74.4023 72 -74.5640 73 -74.3304 74 -75.4134 75 -74.6090
76 -74.6359 77 -74.6319 78 -74.5936 79 -75.2372 80 -74.5037
81 -74.6308 82 -74.4194 83 -74.4334 84 -74.5655 85 -74.3188
86 -76.4642 87 -74.6151 88 -74.6377 89 -74.6356 90 -74.6432
91 -76.6904 92 -74.4832 93 -74.6300 94 -74.2409 95 -74.4228
96 -74.5627 97 -74.3128 98 -74.3602 99 -74.6044 100 -74.6396
101 -74.6304 102 -74.6312 103 -91.4902 104 -74.4898 105 -74.6246
106 -74.3528 107 -74.4351 108 -74.5636 109-100.6964
E-fermi : 7.1442 XC(G=0): -9.7705 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -100.1780 2.00000
2 -69.4197 2.00000
3 -62.9384 2.00000
4 -62.6341 2.00000
5 -62.2661 2.00000
6 -59.4175 2.00000
7 -58.4051 2.00000
8 -57.7360 2.00000
9 -56.7833 2.00000
10 -56.0433 2.00000
11 -54.5669 2.00000
12 -54.1567 2.00000
13 -54.1075 2.00000
14 -54.0416 2.00000
15 -53.9836 2.00000
16 -53.9828 2.00000
17 -53.9822 2.00000
18 -53.9816 2.00000
19 -53.9742 2.00000
20 -53.9389 2.00000
21 -53.9373 2.00000
22 -53.9361 2.00000
23 -53.9342 2.00000
24 -53.9124 2.00000
25 -53.9117 2.00000
26 -53.9115 2.00000
27 -53.9107 2.00000
28 -53.9045 2.00000
29 -53.9023 2.00000
30 -53.9013 2.00000
31 -53.8980 2.00000
32 -53.8802 2.00000
33 -53.8799 2.00000
34 -53.8792 2.00000
35 -53.8761 2.00000
36 -53.8716 2.00000
37 -53.8634 2.00000
38 -53.8622 2.00000
39 -53.8594 2.00000
40 -53.8583 2.00000
41 -53.8574 2.00000
42 -53.8447 2.00000
43 -53.8444 2.00000
44 -53.8423 2.00000
45 -53.8402 2.00000
46 -53.8336 2.00000
47 -53.8333 2.00000
48 -53.8299 2.00000
49 -53.8287 2.00000
50 -53.8040 2.00000
51 -53.8025 2.00000
52 -53.8018 2.00000
53 -53.7978 2.00000
54 -53.7942 2.00000
55 -53.7823 2.00000
56 -53.7806 2.00000
57 -53.7786 2.00000
58 -53.7770 2.00000
59 -53.7730 2.00000
60 -53.7716 2.00000
61 -53.7705 2.00000
62 -53.7696 2.00000
63 -53.7602 2.00000
64 -53.7547 2.00000
65 -53.7529 2.00000
66 -53.7526 2.00000
67 -53.7523 2.00000
68 -53.7209 2.00000
69 -53.7166 2.00000
70 -53.7149 2.00000
71 -53.7136 2.00000
72 -53.7102 2.00000
73 -53.7092 2.00000
74 -53.7072 2.00000
75 -53.7014 2.00000
76 -53.7006 2.00000
77 -53.6938 2.00000
78 -53.6912 2.00000
79 -53.6818 2.00000
80 -53.6758 2.00000
81 -53.6675 2.00000
82 -53.6629 2.00000
83 -53.6586 2.00000
84 -53.6511 2.00000
85 -53.6478 2.00000
86 -53.6321 2.00000
87 -53.6234 2.00000
88 -53.6220 2.00000
89 -53.5701 2.00000
90 -53.5586 2.00000
91 -53.5526 2.00000
92 -53.5436 2.00000
93 -53.5402 2.00000
94 -53.5327 2.00000
95 -53.5289 2.00000
96 -53.5255 2.00000
97 -53.5232 2.00000
98 -53.5199 2.00000
99 -53.5186 2.00000
100 -53.5143 2.00000
101 -53.5117 2.00000
102 -53.4977 2.00000
103 -53.4886 2.00000
104 -53.4726 2.00000
105 -52.4636 2.00000
106 -51.8585 2.00000
107 -51.7399 2.00000
108 -51.0322 2.00000
109 -50.8786 2.00000
110 -48.9075 2.00000
111 -40.7034 2.00000
112 -40.3176 2.00000
113 -38.2452 2.00000
114 -37.3105 2.00000
115 -36.0155 2.00000
116 -35.5443 2.00000
117 -34.8623 2.00000
118 -34.5060 2.00000
119 -33.8743 2.00000
120 -33.6432 2.00000
121 -33.2653 2.00000
122 -32.9812 2.00000
123 -32.5702 2.00000
124 -32.0943 2.00000
125 -31.9520 2.00000
126 -31.7167 2.00000
127 -30.4348 2.00000
128 -29.9980 2.00000
129 -29.6504 2.00000
130 -29.4870 2.00000
131 -29.3587 2.00000
132 -29.1993 2.00000
133 -29.0490 2.00000
134 -28.9326 2.00000
135 -28.7090 2.00000
136 -28.7084 2.00000
137 -28.7072 2.00000
138 -28.7059 2.00000
139 -28.7048 2.00000
140 -28.7039 2.00000
141 -28.7031 2.00000
142 -28.7022 2.00000
143 -28.6849 2.00000
144 -28.6847 2.00000
145 -28.6831 2.00000
146 -28.6816 2.00000
147 -28.5901 2.00000
148 -28.5679 2.00000
149 -28.5677 2.00000
150 -28.5650 2.00000
151 -28.5638 2.00000
152 -28.5605 2.00000
153 -28.5600 2.00000
154 -28.5589 2.00000
155 -28.5577 2.00000
156 -28.5556 2.00000
157 -28.5539 2.00000
158 -28.5501 2.00000
159 -28.5499 2.00000
160 -28.5214 2.00000
161 -28.5209 2.00000
162 -28.5207 2.00000
163 -28.5203 2.00000
164 -28.5175 2.00000
165 -28.5165 2.00000
166 -28.5162 2.00000
167 -28.5154 2.00000
168 -28.4771 2.00000
169 -28.4760 2.00000
170 -28.4755 2.00000
171 -28.4746 2.00000
172 -28.4513 2.00000
173 -28.4491 2.00000
174 -28.4471 2.00000
175 -28.4464 2.00000
176 -28.4089 2.00000
177 -28.4083 2.00000
178 -28.4028 2.00000
179 -28.4010 2.00000
180 -28.4007 2.00000
181 -28.3986 2.00000
182 -28.3975 2.00000
183 -28.3963 2.00000
184 -28.3940 2.00000
185 -28.3925 2.00000
186 -28.3855 2.00000
187 -28.3852 2.00000
188 -28.3842 2.00000
189 -28.3755 2.00000
190 -28.3722 2.00000
191 -28.3674 2.00000
192 -28.3535 2.00000
193 -28.3523 2.00000
194 -28.3391 2.00000
195 -28.3387 2.00000
196 -28.3053 2.00000
197 -28.2983 2.00000
198 -28.2955 2.00000
199 -28.2940 2.00000
200 -28.2896 2.00000
201 -28.2609 2.00000
202 -28.2340 2.00000
203 -28.2338 2.00000
204 -28.2098 2.00000
205 -28.2021 2.00000
206 -28.1985 2.00000
207 -28.1975 2.00000
208 -28.1951 2.00000
209 -28.1909 2.00000
210 -28.1885 2.00000
211 -28.1830 2.00000
212 -28.1754 2.00000
213 -28.1650 2.00000
214 -28.1628 2.00000
215 -28.1563 2.00000
216 -28.1538 2.00000
217 -28.1108 2.00000
218 -28.1089 2.00000
219 -28.1072 2.00000
220 -28.1043 2.00000
221 -28.0954 2.00000
222 -28.0948 2.00000
223 -28.0944 2.00000
224 -28.0941 2.00000
225 -28.0934 2.00000
226 -28.0913 2.00000
227 -28.0662 2.00000
228 -28.0581 2.00000
229 -28.0545 2.00000
230 -28.0492 2.00000
231 -28.0435 2.00000
232 -28.0306 2.00000
233 -28.0248 2.00000
234 -28.0241 2.00000
235 -28.0236 2.00000
236 -28.0221 2.00000
237 -28.0126 2.00000
238 -28.0048 2.00000
239 -28.0007 2.00000
240 -27.9995 2.00000
241 -27.9974 2.00000
242 -27.9934 2.00000
243 -27.9879 2.00000
244 -27.9875 2.00000
245 -27.9835 2.00000
246 -27.9804 2.00000
247 -27.9708 2.00000
248 -27.9675 2.00000
249 -27.9639 2.00000
250 -27.9603 2.00000
251 -27.9566 2.00000
252 -27.9523 2.00000
253 -27.9517 2.00000
254 -27.9512 2.00000
255 -27.9492 2.00000
256 -27.9471 2.00000
257 -27.9401 2.00000
258 -27.9321 2.00000
259 -27.9237 2.00000
260 -27.9179 2.00000
261 -27.9112 2.00000
262 -27.9102 2.00000
263 -27.8635 2.00000
264 -27.8579 2.00000
265 -27.8500 2.00000
266 -27.8455 2.00000
267 -27.8434 2.00000
268 -27.8403 2.00000
269 -27.8394 2.00000
270 -27.8337 2.00000
271 -27.8322 2.00000
272 -27.8259 2.00000
273 -27.8238 2.00000
274 -27.8121 2.00000
275 -27.8039 2.00000
276 -27.7918 2.00000
277 -27.7898 2.00000
278 -27.7795 2.00000
279 -27.7607 2.00000
280 -27.7557 2.00000
281 -27.7532 2.00000
282 -27.7515 2.00000
283 -27.7449 2.00000
284 -27.7402 2.00000
285 -27.7323 2.00000
286 -27.7319 2.00000
287 -27.7309 2.00000
288 -27.7302 2.00000
289 -27.7283 2.00000
290 -27.7264 2.00000
291 -27.7183 2.00000
292 -27.7166 2.00000
293 -27.7149 2.00000
294 -27.7124 2.00000
295 -27.7110 2.00000
296 -27.7069 2.00000
297 -27.7036 2.00000
298 -27.7029 2.00000
299 -27.7021 2.00000
300 -27.7013 2.00000
301 -27.6964 2.00000
302 -27.6917 2.00000
303 -27.6902 2.00000
304 -27.6851 2.00000
305 -27.6791 2.00000
306 -27.6747 2.00000
307 -27.6648 2.00000
308 -27.6623 2.00000
309 -27.6569 2.00000
310 -27.6545 2.00000
311 -27.6521 2.00000
312 -27.6516 2.00000
313 -27.6506 2.00000
314 -27.6492 2.00000
315 -27.6449 2.00000
316 -27.6406 2.00000
317 -27.6357 2.00000
318 -27.6331 2.00000
319 -27.6309 2.00000
320 -27.6292 2.00000
321 -27.6250 2.00000
322 -27.6234 2.00000
323 -27.6181 2.00000
324 -27.6147 2.00000
325 -27.6124 2.00000
326 -27.6095 2.00000
327 -27.6089 2.00000
328 -27.6082 2.00000
329 -27.6077 2.00000
330 -27.6048 2.00000
331 -27.5978 2.00000
332 -27.5918 2.00000
333 -27.5903 2.00000
334 -27.5867 2.00000
335 -27.5850 2.00000
336 -27.5839 2.00000
337 -27.5809 2.00000
338 -27.5792 2.00000
339 -27.5763 2.00000
340 -27.5729 2.00000
341 -27.5699 2.00000
342 -27.5641 2.00000
343 -27.5536 2.00000
344 -27.5483 2.00000
345 -27.5426 2.00000
346 -27.5330 2.00000
347 -27.5293 2.00000
348 -27.5257 2.00000
349 -27.5242 2.00000
350 -27.5220 2.00000
351 -27.5149 2.00000
352 -27.5137 2.00000
353 -27.5131 2.00000
354 -27.5123 2.00000
355 -27.5104 2.00000
356 -27.5069 2.00000
357 -27.4942 2.00000
358 -27.4894 2.00000
359 -27.4856 2.00000
360 -27.4796 2.00000
361 -27.4762 2.00000
362 -27.4728 2.00000
363 -27.4702 2.00000
364 -27.4646 2.00000
365 -27.4641 2.00000
366 -27.4605 2.00000
367 -27.4592 2.00000
368 -27.4549 2.00000
369 -27.4472 2.00000
370 -27.4408 2.00000
371 -27.4319 2.00000
372 -27.4306 2.00000
373 -27.4274 2.00000
374 -27.4116 2.00000
375 -27.4082 2.00000
376 -27.4073 2.00000
377 -27.4056 2.00000
378 -27.4044 2.00000
379 -27.4031 2.00000
380 -27.3992 2.00000
381 -27.3944 2.00000
382 -27.3824 2.00000
383 -27.3821 2.00000
384 -27.3813 2.00000
385 -27.3797 2.00000
386 -27.3782 2.00000
387 -27.3705 2.00000
388 -27.3696 2.00000
389 -27.3669 2.00000
390 -27.3653 2.00000
391 -27.3636 2.00000
392 -27.3582 2.00000
393 -27.3535 2.00000
394 -27.3490 2.00000
395 -27.3430 2.00000
396 -27.3362 2.00000
397 -27.3288 2.00000
398 -27.3282 2.00000
399 -27.3253 2.00000
400 -27.3248 2.00000
401 -27.3208 2.00000
402 -27.3187 2.00000
403 -27.3144 2.00000
404 -27.3138 2.00000
405 -27.3098 2.00000
406 -27.2998 2.00000
407 -27.2982 2.00000
408 -27.2970 2.00000
409 -27.2949 2.00000
410 -27.2936 2.00000
411 -27.2922 2.00000
412 -27.2772 2.00000
413 -27.2770 2.00000
414 -27.2604 2.00000
415 -27.2074 2.00000
416 -27.0181 2.00000
417 -26.9351 2.00000
418 -26.7779 2.00000
419 -26.4193 2.00000
420 -26.1880 2.00000
421 -25.7443 2.00000
422 -25.4622 2.00000
423 -24.7497 2.00000
424 -24.5901 2.00000
425 -24.2447 2.00000
426 -23.8430 2.00000
427 -23.7672 2.00000
428 -23.1931 2.00000
429 -19.4789 2.00000
430 -18.8267 2.00000
431 -18.4482 2.00000
432 -15.1147 2.00000
433 -15.1141 2.00000
434 -14.9945 2.00000
435 -14.9628 2.00000
436 -14.9313 2.00000
437 -11.0406 2.00000
438 -9.3132 2.00000
439 -8.5412 2.00000
440 -5.6660 2.00000
441 -4.3845 2.00000
442 -3.8252 2.00000
443 -3.4625 2.00000
444 -2.8094 2.00000
445 -2.4735 2.00000
446 -1.7791 2.00000
447 -1.7268 2.00000
448 -1.4267 2.00000
449 -1.0620 2.00000
450 -0.8185 2.00000
451 -0.6219 2.00000
452 -0.0408 2.00000
453 0.0582 2.00000
454 0.3143 2.00000
455 0.3318 2.00000
456 0.4993 2.00000
457 0.6435 2.00000
458 0.9528 2.00000
459 1.1455 2.00000
460 1.2806 2.00000
461 1.3871 2.00000
462 1.5596 2.00000
463 1.6960 2.00000
464 1.7008 2.00000
465 1.8035 2.00000
466 1.8609 2.00000
467 1.9474 2.00000
468 2.0500 2.00000
469 2.0519 2.00000
470 2.0548 2.00000
471 2.0553 2.00000
472 2.0676 2.00000
473 2.0780 2.00000
474 2.0831 2.00000
475 2.0836 2.00000
476 2.0850 2.00000
477 2.0882 2.00000
478 2.0957 2.00000
479 2.1039 2.00000
480 2.1090 2.00000
481 2.1231 2.00000
482 2.1597 2.00000
483 2.2129 2.00000
484 2.2215 2.00000
485 2.2544 2.00000
486 2.2610 2.00000
487 2.2652 2.00000
488 2.2709 2.00000
489 2.2764 2.00000
490 2.2948 2.00000
491 2.3523 2.00000
492 2.3756 2.00000
493 2.3891 2.00000
494 2.4323 2.00000
495 2.4821 2.00000
496 2.5051 2.00000
497 2.5466 2.00000
498 2.5998 2.00000
499 2.6134 2.00000
500 2.6442 2.00000
501 2.6521 2.00000
502 2.6643 2.00000
503 2.6827 2.00000
504 2.6923 2.00000
505 2.7114 2.00000
506 2.7211 2.00000
507 2.7646 2.00000
508 2.7960 2.00000
509 2.8171 2.00000
510 2.8348 2.00000
511 2.8381 2.00000
512 2.8484 2.00000
513 2.8670 2.00000
514 2.8895 2.00000
515 2.8956 2.00000
516 2.9075 2.00000
517 2.9134 2.00000
518 2.9170 2.00000
519 2.9326 2.00000
520 3.0027 2.00000
521 3.0125 2.00000
522 3.0257 2.00000
523 3.0981 2.00000
524 3.1481 2.00000
525 3.1586 2.00000
526 3.1712 2.00000
527 3.2039 2.00000
528 3.2288 2.00000
529 3.2890 2.00000
530 3.2953 2.00000
531 3.3046 2.00000
532 3.3092 2.00000
533 3.3123 2.00000
534 3.3313 2.00000
535 3.3394 2.00000
536 3.3443 2.00000
537 3.3522 2.00000
538 3.3607 2.00000
539 3.3703 2.00000
540 3.3733 2.00000
541 3.4213 2.00000
542 3.5198 2.00000
543 3.5703 2.00000
544 3.5953 2.00000
545 3.6072 2.00000
546 3.6206 2.00000
547 3.6221 2.00000
548 3.6294 2.00000
549 3.6311 2.00000
550 3.6380 2.00000
551 3.6439 2.00000
552 3.6597 2.00000
553 3.6649 2.00000
554 3.6778 2.00000
555 3.6806 2.00000
556 3.7020 2.00000
557 3.7407 2.00000
558 3.8180 2.00000
559 3.8287 2.00000
560 3.8860 2.00000
561 3.9002 2.00000
562 3.9246 2.00000
563 3.9289 2.00000
564 3.9415 2.00000
565 3.9605 2.00000
566 4.0012 2.00000
567 4.0078 2.00000
568 4.0086 2.00000
569 4.0096 2.00000
570 4.0109 2.00000
571 4.0146 2.00000
572 4.0194 2.00000
573 4.0204 2.00000
574 4.0213 2.00000
575 4.0289 2.00000
576 4.0797 2.00000
577 4.1108 2.00000
578 4.1123 2.00000
579 4.1135 2.00000
580 4.1148 2.00000
581 4.1201 2.00000
582 4.1305 2.00000
583 4.1435 2.00000
584 4.1453 2.00000
585 4.1466 2.00000
586 4.1487 2.00000
587 4.1532 2.00000
588 4.1543 2.00000
589 4.1646 2.00000
590 4.1800 2.00000
591 4.1981 2.00000
592 4.2225 2.00000
593 4.2283 2.00000
594 4.2587 2.00000
595 4.2784 2.00000
596 4.3020 2.00000
597 4.3048 2.00000
598 4.3264 2.00000
599 4.3646 2.00000
600 4.4173 2.00000
601 4.4330 2.00000
602 4.4537 2.00000
603 4.4573 2.00000
604 4.4645 2.00000
605 4.4786 2.00000
606 4.4826 2.00000
607 4.4855 2.00000
608 4.5077 2.00000
609 4.5251 2.00000
610 4.5332 2.00000
611 4.5405 2.00000
612 4.5509 2.00000
613 4.5547 2.00000
614 4.5632 2.00000
615 4.5688 2.00000
616 4.5818 2.00000
617 4.5865 2.00000
618 4.5925 2.00000
619 4.5978 2.00000
620 4.6065 2.00000
621 4.6254 2.00000
622 4.6438 2.00000
623 4.6658 2.00000
624 4.6834 2.00000
625 4.7021 2.00000
626 4.7092 2.00000
627 4.7325 2.00000
628 4.7335 2.00000
629 4.7593 2.00000
630 4.7624 2.00000
631 4.7768 2.00000
632 4.7914 2.00000
633 4.8070 2.00000
634 4.8253 2.00000
635 4.8443 2.00000
636 4.8551 2.00000
637 4.8852 2.00000
638 4.8977 2.00000
639 4.9179 2.00000
640 4.9473 2.00000
641 4.9645 2.00000
642 4.9777 2.00000
643 5.0123 2.00000
644 5.0220 2.00000
645 5.0269 2.00000
646 5.0536 2.00000
647 5.0567 2.00000
648 5.0718 2.00000
649 5.0838 2.00000
650 5.0926 2.00000
651 5.1222 2.00000
652 5.1367 2.00000
653 5.1569 2.00000
654 5.1840 2.00000
655 5.1876 2.00000
656 5.1938 2.00000
657 5.2130 2.00000
658 5.2174 2.00000
659 5.2220 2.00000
660 5.2258 2.00000
661 5.2304 2.00000
662 5.2423 2.00000
663 5.2644 2.00000
664 5.2708 2.00000
665 5.2737 2.00000
666 5.2759 2.00000
667 5.2814 2.00000
668 5.2847 2.00000
669 5.2939 2.00000
670 5.3124 2.00000
671 5.3480 2.00000
672 5.3893 2.00000
673 5.4199 2.00000
674 5.5004 2.00000
675 5.5387 2.00000
676 5.5433 2.00000
677 5.5483 2.00000
678 5.5527 2.00000
679 5.5682 2.00000
680 5.5759 2.00000
681 5.5974 2.00000
682 5.6343 2.00000
683 5.6418 2.00000
684 5.6524 2.00000
685 5.6578 2.00000
686 5.6675 2.00000
687 5.6967 2.00000
688 5.7151 2.00000
689 5.7324 2.00000
690 5.7390 2.00000
691 5.7393 2.00000
692 5.7625 2.00000
693 5.7826 2.00000
694 5.7883 2.00000
695 5.7891 2.00000
696 5.7943 2.00000
697 5.8180 2.00000
698 5.8422 2.00000
699 5.8558 2.00000
700 5.8608 2.00000
701 5.8733 2.00000
702 5.8850 2.00000
703 5.8974 2.00000
704 5.9142 2.00000
705 5.9385 2.00000
706 5.9398 2.00000
707 5.9487 2.00000
708 5.9673 2.00000
709 5.9967 2.00000
710 6.0208 2.00000
711 6.0451 2.00000
712 6.0621 2.00000
713 6.0932 2.00000
714 6.1080 2.00000
715 6.1105 2.00000
716 6.1222 2.00000
717 6.1346 2.00000
718 6.1453 2.00000
719 6.1685 2.00000
720 6.1783 2.00000
721 6.2133 2.00000
722 6.2312 2.00000
723 6.2406 2.00000
724 6.2699 2.00000
725 6.2829 2.00000
726 6.3143 2.00000
727 6.3293 2.00000
728 6.3381 2.00000
729 6.3637 2.00000
730 6.4103 2.00000
731 6.4352 2.00001
732 6.4779 2.00003
733 6.4795 2.00003
734 6.4855 2.00003
735 6.5143 2.00008
736 6.5410 2.00017
737 6.5459 2.00020
738 6.5773 2.00046
739 6.5874 2.00059
740 6.6234 2.00144
741 6.6511 2.00270
742 6.6807 2.00503
743 6.7061 2.00823
744 6.7138 2.00949
745 6.7214 2.01087
746 6.7352 2.01378
747 6.7545 2.01880
748 6.7725 2.02455
749 6.7976 2.03425
750 6.8307 2.04914
751 6.8399 2.05338
752 6.8619 2.06267
753 6.9105 2.06986
754 6.9172 2.06813
755 6.9419 2.05258
756 6.9542 2.03826
757 6.9815 1.98678
758 6.9938 1.95363
759 7.0579 1.66059
760 7.0637 1.62385
761 7.0817 1.50186
762 7.1196 1.20643
763 7.1285 1.13244
764 7.1435 1.00571
765 7.1498 0.95262
766 7.1564 0.89675
767 7.1657 0.81960
768 7.1887 0.63352
769 7.1910 0.61576
770 7.2068 0.49827
771 7.2277 0.35733
772 7.2460 0.25033
773 7.2820 0.08824
774 7.3241 -0.02259
775 7.3437 -0.04968
776 7.3656 -0.06593
777 7.4021 -0.06974
778 7.4048 -0.06924
779 7.4049 -0.06920
780 7.4087 -0.06836
781 7.4116 -0.06761
782 7.4318 -0.06063
783 7.4457 -0.05463
784 7.4666 -0.04504
785 7.4712 -0.04293
786 7.4763 -0.04062
787 7.4867 -0.03602
788 7.4874 -0.03572
789 7.4908 -0.03427
790 7.4940 -0.03294
791 7.4985 -0.03109
792 7.5154 -0.02475
793 7.5477 -0.01511
794 7.5490 -0.01478
795 7.5565 -0.01305
796 7.5631 -0.01164
797 7.6073 -0.00508
798 7.6416 -0.00246
799 7.7052 -0.00053
800 7.7331 -0.00025
801 7.7357 -0.00024
802 7.7491 -0.00016
803 7.7668 -0.00010
804 7.7716 -0.00009
805 7.7728 -0.00008
806 7.7873 -0.00005
807 7.7918 -0.00005
808 7.8074 -0.00003
809 7.8167 -0.00002
810 7.8285 -0.00001
811 7.8352 -0.00001
812 7.8571 -0.00001
813 7.8648 -0.00000
814 7.8856 -0.00000
815 7.8968 -0.00000
816 7.9181 -0.00000
817 7.9516 -0.00000
818 7.9949 -0.00000
819 8.0065 -0.00000
820 8.0435 -0.00000
821 8.0642 -0.00000
822 8.0765 -0.00000
823 8.1060 -0.00000
824 8.1197 -0.00000
825 8.1224 -0.00000
826 8.1431 -0.00000
827 8.1855 -0.00000
828 8.1901 -0.00000
829 8.1941 -0.00000
830 8.2157 -0.00000
831 8.2246 -0.00000
832 8.2729 -0.00000
833 8.2892 -0.00000
834 8.3093 -0.00000
835 8.3462 -0.00000
836 8.3563 -0.00000
837 8.3727 -0.00000
838 8.3797 -0.00000
839 8.3848 -0.00000
840 8.4010 -0.00000
841 8.4154 -0.00000
842 8.4247 -0.00000
843 8.4393 -0.00000
844 8.4702 -0.00000
845 8.4885 -0.00000
846 8.5032 -0.00000
847 8.5165 -0.00000
848 8.5504 -0.00000
849 8.5594 -0.00000
850 8.5667 -0.00000
851 8.5753 -0.00000
852 8.5795 -0.00000
853 8.6122 -0.00000
854 8.6229 -0.00000
855 8.6397 -0.00000
856 8.6525 -0.00000
857 8.6586 -0.00000
858 8.6682 -0.00000
859 8.6863 -0.00000
860 8.7069 -0.00000
861 8.7259 -0.00000
862 8.7379 -0.00000
863 8.7497 -0.00000
864 8.7584 -0.00000
865 8.7656 -0.00000
866 8.7735 -0.00000
867 8.7818 -0.00000
868 8.7926 -0.00000
869 8.8168 -0.00000
870 8.8316 -0.00000
871 8.8730 -0.00000
872 8.8804 -0.00000
873 8.8875 -0.00000
874 8.8954 -0.00000
875 8.9030 -0.00000
876 8.9205 -0.00000
877 8.9505 -0.00000
878 8.9854 -0.00000
879 9.0137 -0.00000
880 9.0683 -0.00000
881 9.0701 -0.00000
882 9.0885 -0.00000
883 9.1240 -0.00000
884 9.1543 -0.00000
885 9.1777 -0.00000
886 9.1915 -0.00000
887 9.2060 -0.00000
888 9.2117 -0.00000
889 9.2165 -0.00000
890 9.2206 -0.00000
891 9.2242 -0.00000
892 9.2268 -0.00000
893 9.2293 -0.00000
894 9.2354 -0.00000
895 9.2391 -0.00000
896 9.2413 -0.00000
897 9.2437 -0.00000
898 9.2473 -0.00000
899 9.2505 -0.00000
900 9.2520 -0.00000
901 9.2576 -0.00000
902 9.2592 -0.00000
903 9.2792 -0.00000
904 9.2844 -0.00000
905 9.2913 -0.00000
906 9.2955 -0.00000
907 9.3140 -0.00000
908 9.3364 -0.00000
909 9.3665 -0.00000
910 9.3750 -0.00000
911 9.3923 -0.00000
912 9.3997 -0.00000
913 9.4053 -0.00000
914 9.4156 -0.00000
915 9.4221 -0.00000
916 9.4328 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -100.1813 2.00000
2 -69.4223 2.00000
3 -62.9384 2.00000
4 -62.6344 2.00000
5 -62.2663 2.00000
6 -59.4179 2.00000
7 -58.4056 2.00000
8 -57.7360 2.00000
9 -56.7836 2.00000
10 -56.0433 2.00000
11 -54.5669 2.00000
12 -54.1570 2.00000
13 -54.0736 2.00000
14 -54.0724 2.00000
15 -54.0132 2.00000
16 -54.0108 2.00000
17 -53.9645 2.00000
18 -53.9625 2.00000
19 -53.9619 2.00000
20 -53.9606 2.00000
21 -53.9540 2.00000
22 -53.9509 2.00000
23 -53.9230 2.00000
24 -53.9195 2.00000
25 -53.9187 2.00000
26 -53.9169 2.00000
27 -53.8933 2.00000
28 -53.8900 2.00000
29 -53.8891 2.00000
30 -53.8867 2.00000
31 -53.8759 2.00000
32 -53.8738 2.00000
33 -53.8626 2.00000
34 -53.8605 2.00000
35 -53.8598 2.00000
36 -53.8596 2.00000
37 -53.8585 2.00000
38 -53.8571 2.00000
39 -53.8569 2.00000
40 -53.8562 2.00000
41 -53.8557 2.00000
42 -53.8452 2.00000
43 -53.8445 2.00000
44 -53.8436 2.00000
45 -53.8425 2.00000
46 -53.8421 2.00000
47 -53.8394 2.00000
48 -53.8372 2.00000
49 -53.8302 2.00000
50 -53.8296 2.00000
51 -53.8284 2.00000
52 -53.8263 2.00000
53 -53.8033 2.00000
54 -53.7929 2.00000
55 -53.7870 2.00000
56 -53.7867 2.00000
57 -53.7856 2.00000
58 -53.7838 2.00000
59 -53.7824 2.00000
60 -53.7790 2.00000
61 -53.7699 2.00000
62 -53.7580 2.00000
63 -53.7576 2.00000
64 -53.7569 2.00000
65 -53.7562 2.00000
66 -53.7553 2.00000
67 -53.7306 2.00000
68 -53.7215 2.00000
69 -53.7181 2.00000
70 -53.7145 2.00000
71 -53.7102 2.00000
72 -53.7096 2.00000
73 -53.7091 2.00000
74 -53.7049 2.00000
75 -53.6990 2.00000
76 -53.6925 2.00000
77 -53.6920 2.00000
78 -53.6816 2.00000
79 -53.6775 2.00000
80 -53.6737 2.00000
81 -53.6691 2.00000
82 -53.6637 2.00000
83 -53.6611 2.00000
84 -53.6565 2.00000
85 -53.6510 2.00000
86 -53.6347 2.00000
87 -53.6238 2.00000
88 -53.6224 2.00000
89 -53.5708 2.00000
90 -53.5595 2.00000
91 -53.5529 2.00000
92 -53.5457 2.00000
93 -53.5388 2.00000
94 -53.5371 2.00000
95 -53.5313 2.00000
96 -53.5235 2.00000
97 -53.5228 2.00000
98 -53.5194 2.00000
99 -53.5155 2.00000
100 -53.5137 2.00000
101 -53.5040 2.00000
102 -53.4967 2.00000
103 -53.4946 2.00000
104 -53.4737 2.00000
105 -52.4641 2.00000
106 -51.8591 2.00000
107 -51.7404 2.00000
108 -51.0326 2.00000
109 -50.8781 2.00000
110 -48.9077 2.00000
111 -40.7029 2.00000
112 -40.3191 2.00000
113 -38.2457 2.00000
114 -37.3118 2.00000
115 -36.0163 2.00000
116 -35.5444 2.00000
117 -34.8637 2.00000
118 -34.5063 2.00000
119 -33.8769 2.00000
120 -33.6439 2.00000
121 -33.2643 2.00000
122 -32.9805 2.00000
123 -32.5709 2.00000
124 -32.0921 2.00000
125 -31.9513 2.00000
126 -31.7177 2.00000
127 -30.4316 2.00000
128 -30.0002 2.00000
129 -29.6474 2.00000
130 -29.4879 2.00000
131 -29.3708 2.00000
132 -29.2014 2.00000
133 -29.0522 2.00000
134 -28.9385 2.00000
135 -28.7888 2.00000
136 -28.7843 2.00000
137 -28.6866 2.00000
138 -28.6858 2.00000
139 -28.6852 2.00000
140 -28.6843 2.00000
141 -28.6371 2.00000
142 -28.6353 2.00000
143 -28.6340 2.00000
144 -28.6331 2.00000
145 -28.6328 2.00000
146 -28.6314 2.00000
147 -28.6296 2.00000
148 -28.6290 2.00000
149 -28.6287 2.00000
150 -28.6277 2.00000
151 -28.5958 2.00000
152 -28.5938 2.00000
153 -28.5914 2.00000
154 -28.5890 2.00000
155 -28.5871 2.00000
156 -28.5445 2.00000
157 -28.5444 2.00000
158 -28.5435 2.00000
159 -28.5424 2.00000
160 -28.5263 2.00000
161 -28.5242 2.00000
162 -28.5223 2.00000
163 -28.5203 2.00000
164 -28.5112 2.00000
165 -28.5110 2.00000
166 -28.5107 2.00000
167 -28.5101 2.00000
168 -28.5095 2.00000
169 -28.5090 2.00000
170 -28.5082 2.00000
171 -28.5035 2.00000
172 -28.4871 2.00000
173 -28.4809 2.00000
174 -28.4789 2.00000
175 -28.4764 2.00000
176 -28.4449 2.00000
177 -28.4416 2.00000
178 -28.4298 2.00000
179 -28.4281 2.00000
180 -28.4213 2.00000
181 -28.4061 2.00000
182 -28.4003 2.00000
183 -28.3989 2.00000
184 -28.3984 2.00000
185 -28.3928 2.00000
186 -28.3909 2.00000
187 -28.3863 2.00000
188 -28.3792 2.00000
189 -28.3732 2.00000
190 -28.2942 2.00000
191 -28.2924 2.00000
192 -28.2848 2.00000
193 -28.2785 2.00000
194 -28.2756 2.00000
195 -28.2727 2.00000
196 -28.2721 2.00000
197 -28.2712 2.00000
198 -28.2584 2.00000
199 -28.2390 2.00000
200 -28.2342 2.00000
201 -28.2317 2.00000
202 -28.2253 2.00000
203 -28.2149 2.00000
204 -28.2112 2.00000
205 -28.2055 2.00000
206 -28.2033 2.00000
207 -28.1800 2.00000
208 -28.1779 2.00000
209 -28.1697 2.00000
210 -28.1612 2.00000
211 -28.1603 2.00000
212 -28.1438 2.00000
213 -28.1423 2.00000
214 -28.1401 2.00000
215 -28.1396 2.00000
216 -28.1388 2.00000
217 -28.1369 2.00000
218 -28.1353 2.00000
219 -28.1331 2.00000
220 -28.1165 2.00000
221 -28.1087 2.00000
222 -28.0926 2.00000
223 -28.0913 2.00000
224 -28.0829 2.00000
225 -28.0734 2.00000
226 -28.0727 2.00000
227 -28.0653 2.00000
228 -28.0635 2.00000
229 -28.0620 2.00000
230 -28.0602 2.00000
231 -28.0493 2.00000
232 -28.0455 2.00000
233 -28.0417 2.00000
234 -28.0395 2.00000
235 -28.0358 2.00000
236 -28.0351 2.00000
237 -28.0234 2.00000
238 -28.0215 2.00000
239 -28.0048 2.00000
240 -28.0040 2.00000
241 -27.9958 2.00000
242 -27.9936 2.00000
243 -27.9900 2.00000
244 -27.9857 2.00000
245 -27.9765 2.00000
246 -27.9720 2.00000
247 -27.9644 2.00000
248 -27.9591 2.00000
249 -27.9588 2.00000
250 -27.9564 2.00000
251 -27.9500 2.00000
252 -27.9435 2.00000
253 -27.9248 2.00000
254 -27.9236 2.00000
255 -27.9148 2.00000
256 -27.9121 2.00000
257 -27.9097 2.00000
258 -27.9063 2.00000
259 -27.9012 2.00000
260 -27.8968 2.00000
261 -27.8898 2.00000
262 -27.8830 2.00000
263 -27.8681 2.00000
264 -27.8628 2.00000
265 -27.8623 2.00000
266 -27.8543 2.00000
267 -27.8512 2.00000
268 -27.8443 2.00000
269 -27.8417 2.00000
270 -27.8410 2.00000
271 -27.8397 2.00000
272 -27.8384 2.00000
273 -27.8349 2.00000
274 -27.8331 2.00000
275 -27.8321 2.00000
276 -27.8281 2.00000
277 -27.8242 2.00000
278 -27.8138 2.00000
279 -27.8121 2.00000
280 -27.8074 2.00000
281 -27.8043 2.00000
282 -27.8010 2.00000
283 -27.7991 2.00000
284 -27.7975 2.00000
285 -27.7884 2.00000
286 -27.7873 2.00000
287 -27.7837 2.00000
288 -27.7774 2.00000
289 -27.7713 2.00000
290 -27.7622 2.00000
291 -27.7542 2.00000
292 -27.7472 2.00000
293 -27.7415 2.00000
294 -27.7226 2.00000
295 -27.7167 2.00000
296 -27.7110 2.00000
297 -27.7099 2.00000
298 -27.7070 2.00000
299 -27.7065 2.00000
300 -27.7048 2.00000
301 -27.7026 2.00000
302 -27.7006 2.00000
303 -27.6927 2.00000
304 -27.6868 2.00000
305 -27.6757 2.00000
306 -27.6725 2.00000
307 -27.6679 2.00000
308 -27.6672 2.00000
309 -27.6649 2.00000
310 -27.6631 2.00000
311 -27.6620 2.00000
312 -27.6607 2.00000
313 -27.6585 2.00000
314 -27.6559 2.00000
315 -27.6550 2.00000
316 -27.6529 2.00000
317 -27.6465 2.00000
318 -27.6448 2.00000
319 -27.6402 2.00000
320 -27.6375 2.00000
321 -27.6285 2.00000
322 -27.6268 2.00000
323 -27.6222 2.00000
324 -27.6150 2.00000
325 -27.6098 2.00000
326 -27.6022 2.00000
327 -27.6007 2.00000
328 -27.5942 2.00000
329 -27.5913 2.00000
330 -27.5901 2.00000
331 -27.5794 2.00000
332 -27.5733 2.00000
333 -27.5679 2.00000
334 -27.5631 2.00000
335 -27.5597 2.00000
336 -27.5588 2.00000
337 -27.5545 2.00000
338 -27.5537 2.00000
339 -27.5491 2.00000
340 -27.5453 2.00000
341 -27.5435 2.00000
342 -27.5422 2.00000
343 -27.5394 2.00000
344 -27.5386 2.00000
345 -27.5349 2.00000
346 -27.5272 2.00000
347 -27.5257 2.00000
348 -27.5204 2.00000
349 -27.5071 2.00000
350 -27.5041 2.00000
351 -27.4943 2.00000
352 -27.4907 2.00000
353 -27.4846 2.00000
354 -27.4813 2.00000
355 -27.4805 2.00000
356 -27.4778 2.00000
357 -27.4760 2.00000
358 -27.4734 2.00000
359 -27.4707 2.00000
360 -27.4700 2.00000
361 -27.4687 2.00000
362 -27.4656 2.00000
363 -27.4622 2.00000
364 -27.4606 2.00000
365 -27.4587 2.00000
366 -27.4544 2.00000
367 -27.4513 2.00000
368 -27.4496 2.00000
369 -27.4457 2.00000
370 -27.4450 2.00000
371 -27.4431 2.00000
372 -27.4428 2.00000
373 -27.4414 2.00000
374 -27.4409 2.00000
375 -27.4337 2.00000
376 -27.4226 2.00000
377 -27.4212 2.00000
378 -27.3977 2.00000
379 -27.3953 2.00000
380 -27.3920 2.00000
381 -27.3861 2.00000
382 -27.3847 2.00000
383 -27.3840 2.00000
384 -27.3743 2.00000
385 -27.3711 2.00000
386 -27.3680 2.00000
387 -27.3643 2.00000
388 -27.3607 2.00000
389 -27.3580 2.00000
390 -27.3573 2.00000
391 -27.3546 2.00000
392 -27.3500 2.00000
393 -27.3468 2.00000
394 -27.3452 2.00000
395 -27.3428 2.00000
396 -27.3415 2.00000
397 -27.3410 2.00000
398 -27.3372 2.00000
399 -27.3305 2.00000
400 -27.3287 2.00000
401 -27.3280 2.00000
402 -27.3272 2.00000
403 -27.3260 2.00000
404 -27.3237 2.00000
405 -27.3204 2.00000
406 -27.3183 2.00000
407 -27.3164 2.00000
408 -27.3125 2.00000
409 -27.3082 2.00000
410 -27.3029 2.00000
411 -27.3011 2.00000
412 -27.2937 2.00000
413 -27.2916 2.00000
414 -27.2495 2.00000
415 -27.2081 2.00000
416 -27.0233 2.00000
417 -26.9367 2.00000
418 -26.7785 2.00000
419 -26.4190 2.00000
420 -26.1863 2.00000
421 -25.7476 2.00000
422 -25.4628 2.00000
423 -24.7523 2.00000
424 -24.5898 2.00000
425 -24.2316 2.00000
426 -23.8550 2.00000
427 -23.7630 2.00000
428 -23.1931 2.00000
429 -19.4792 2.00000
430 -18.8296 2.00000
431 -18.4467 2.00000
432 -15.1148 2.00000
433 -15.1142 2.00000
434 -14.9945 2.00000
435 -14.9628 2.00000
436 -14.9314 2.00000
437 -11.0419 2.00000
438 -9.3199 2.00000
439 -8.5412 2.00000
440 -5.6649 2.00000
441 -4.3904 2.00000
442 -3.8267 2.00000
443 -3.4629 2.00000
444 -2.8242 2.00000
445 -2.4787 2.00000
446 -1.7764 2.00000
447 -1.7100 2.00000
448 -1.4206 2.00000
449 -1.0428 2.00000
450 -0.8209 2.00000
451 -0.6247 2.00000
452 -0.0466 2.00000
453 0.3157 2.00000
454 0.3319 2.00000
455 0.5463 2.00000
456 0.6345 2.00000
457 0.6637 2.00000
458 0.8892 2.00000
459 1.1293 2.00000
460 1.1427 2.00000
461 1.2434 2.00000
462 1.3066 2.00000
463 1.4595 2.00000
464 1.6996 2.00000
465 1.7936 2.00000
466 1.8630 2.00000
467 1.8681 2.00000
468 1.9025 2.00000
469 1.9359 2.00000
470 1.9519 2.00000
471 2.0572 2.00000
472 2.0636 2.00000
473 2.0974 2.00000
474 2.2192 2.00000
475 2.2515 2.00000
476 2.2575 2.00000
477 2.2638 2.00000
478 2.2669 2.00000
479 2.2718 2.00000
480 2.2749 2.00000
481 2.2785 2.00000
482 2.2877 2.00000
483 2.2920 2.00000
484 2.3008 2.00000
485 2.3214 2.00000
486 2.3342 2.00000
487 2.3911 2.00000
488 2.4183 2.00000
489 2.4999 2.00000
490 2.5553 2.00000
491 2.5695 2.00000
492 2.5966 2.00000
493 2.6001 2.00000
494 2.6098 2.00000
495 2.6315 2.00000
496 2.6556 2.00000
497 2.6630 2.00000
498 2.6638 2.00000
499 2.6689 2.00000
500 2.6789 2.00000
501 2.7002 2.00000
502 2.7138 2.00000
503 2.7227 2.00000
504 2.7271 2.00000
505 2.7456 2.00000
506 2.7560 2.00000
507 2.7624 2.00000
508 2.7746 2.00000
509 2.7880 2.00000
510 2.8029 2.00000
511 2.8087 2.00000
512 2.8239 2.00000
513 2.8526 2.00000
514 2.8784 2.00000
515 2.8988 2.00000
516 2.9045 2.00000
517 2.9183 2.00000
518 2.9396 2.00000
519 2.9659 2.00000
520 2.9877 2.00000
521 3.0090 2.00000
522 3.0483 2.00000
523 3.0689 2.00000
524 3.0861 2.00000
525 3.0910 2.00000
526 3.1045 2.00000
527 3.1172 2.00000
528 3.1338 2.00000
529 3.1496 2.00000
530 3.1626 2.00000
531 3.1943 2.00000
532 3.2722 2.00000
533 3.2774 2.00000
534 3.2926 2.00000
535 3.3066 2.00000
536 3.3145 2.00000
537 3.3254 2.00000
538 3.3674 2.00000
539 3.3732 2.00000
540 3.3894 2.00000
541 3.3912 2.00000
542 3.4192 2.00000
543 3.4329 2.00000
544 3.4734 2.00000
545 3.5204 2.00000
546 3.5368 2.00000
547 3.5409 2.00000
548 3.5554 2.00000
549 3.5639 2.00000
550 3.5978 2.00000
551 3.6114 2.00000
552 3.6201 2.00000
553 3.6412 2.00000
554 3.6644 2.00000
555 3.6700 2.00000
556 3.6912 2.00000
557 3.7258 2.00000
558 3.7606 2.00000
559 3.7729 2.00000
560 3.7981 2.00000
561 3.8125 2.00000
562 3.8145 2.00000
563 3.8216 2.00000
564 3.8243 2.00000
565 3.8313 2.00000
566 3.8339 2.00000
567 3.8710 2.00000
568 3.9004 2.00000
569 3.9147 2.00000
570 3.9582 2.00000
571 3.9680 2.00000
572 3.9725 2.00000
573 3.9745 2.00000
574 3.9820 2.00000
575 3.9963 2.00000
576 4.0048 2.00000
577 4.0146 2.00000
578 4.0291 2.00000
579 4.0324 2.00000
580 4.0354 2.00000
581 4.0408 2.00000
582 4.0496 2.00000
583 4.0499 2.00000
584 4.0649 2.00000
585 4.0687 2.00000
586 4.0779 2.00000
587 4.0810 2.00000
588 4.0831 2.00000
589 4.0888 2.00000
590 4.0914 2.00000
591 4.0966 2.00000
592 4.1082 2.00000
593 4.1126 2.00000
594 4.1206 2.00000
595 4.1801 2.00000
596 4.2151 2.00000
597 4.2326 2.00000
598 4.2430 2.00000
599 4.2630 2.00000
600 4.2674 2.00000
601 4.2704 2.00000
602 4.2844 2.00000
603 4.2903 2.00000
604 4.2963 2.00000
605 4.3212 2.00000
606 4.3308 2.00000
607 4.3395 2.00000
608 4.3545 2.00000
609 4.3616 2.00000
610 4.3913 2.00000
611 4.4112 2.00000
612 4.4218 2.00000
613 4.4357 2.00000
614 4.4691 2.00000
615 4.5174 2.00000
616 4.5288 2.00000
617 4.5423 2.00000
618 4.5747 2.00000
619 4.5981 2.00000
620 4.6344 2.00000
621 4.6385 2.00000
622 4.6556 2.00000
623 4.6963 2.00000
624 4.7001 2.00000
625 4.7476 2.00000
626 4.7898 2.00000
627 4.8054 2.00000
628 4.8081 2.00000
629 4.8116 2.00000
630 4.8152 2.00000
631 4.8279 2.00000
632 4.8383 2.00000
633 4.8572 2.00000
634 4.8634 2.00000
635 4.8675 2.00000
636 4.8904 2.00000
637 4.9086 2.00000
638 4.9234 2.00000
639 4.9248 2.00000
640 4.9562 2.00000
641 4.9756 2.00000
642 4.9800 2.00000
643 4.9876 2.00000
644 4.9930 2.00000
645 4.9965 2.00000
646 4.9966 2.00000
647 5.0038 2.00000
648 5.0078 2.00000
649 5.0249 2.00000
650 5.0362 2.00000
651 5.0563 2.00000
652 5.0678 2.00000
653 5.0862 2.00000
654 5.0933 2.00000
655 5.1055 2.00000
656 5.1234 2.00000
657 5.1691 2.00000
658 5.2014 2.00000
659 5.2304 2.00000
660 5.2434 2.00000
661 5.2591 2.00000
662 5.2780 2.00000
663 5.2935 2.00000
664 5.3111 2.00000
665 5.3330 2.00000
666 5.3437 2.00000
667 5.3531 2.00000
668 5.3555 2.00000
669 5.3622 2.00000
670 5.3759 2.00000
671 5.3937 2.00000
672 5.4258 2.00000
673 5.4528 2.00000
674 5.4773 2.00000
675 5.5014 2.00000
676 5.5170 2.00000
677 5.5301 2.00000
678 5.5329 2.00000
679 5.5409 2.00000
680 5.5505 2.00000
681 5.5610 2.00000
682 5.5691 2.00000
683 5.5849 2.00000
684 5.6121 2.00000
685 5.6273 2.00000
686 5.6423 2.00000
687 5.6533 2.00000
688 5.6643 2.00000
689 5.6739 2.00000
690 5.6817 2.00000
691 5.6947 2.00000
692 5.7056 2.00000
693 5.7187 2.00000
694 5.7335 2.00000
695 5.7420 2.00000
696 5.7550 2.00000
697 5.7761 2.00000
698 5.7908 2.00000
699 5.8011 2.00000
700 5.8107 2.00000
701 5.8262 2.00000
702 5.8495 2.00000
703 5.8582 2.00000
704 5.8747 2.00000
705 5.8898 2.00000
706 5.9101 2.00000
707 5.9478 2.00000
708 5.9653 2.00000
709 5.9798 2.00000
710 6.0090 2.00000
711 6.0272 2.00000
712 6.0355 2.00000
713 6.0495 2.00000
714 6.0820 2.00000
715 6.1049 2.00000
716 6.1396 2.00000
717 6.1476 2.00000
718 6.1868 2.00000
719 6.2023 2.00000
720 6.2136 2.00000
721 6.2230 2.00000
722 6.2423 2.00000
723 6.2514 2.00000
724 6.2722 2.00000
725 6.3003 2.00000
726 6.3299 2.00000
727 6.3869 2.00000
728 6.4245 2.00000
729 6.4334 2.00001
730 6.4423 2.00001
731 6.4575 2.00001
732 6.4778 2.00003
733 6.4851 2.00003
734 6.4985 2.00005
735 6.5182 2.00009
736 6.5275 2.00012
737 6.5407 2.00017
738 6.5501 2.00022
739 6.5751 2.00043
740 6.5888 2.00061
741 6.6330 2.00180
742 6.6623 2.00343
743 6.6916 2.00625
744 6.7403 2.01500
745 6.7585 2.01999
746 6.7642 2.02177
747 6.8055 2.03766
748 6.8346 2.05093
749 6.8469 2.05648
750 6.8522 2.05877
751 6.8560 2.06037
752 6.9038 2.07075
753 6.9095 2.07006
754 6.9483 2.04576
755 6.9805 1.98924
756 6.9912 1.96126
757 7.0124 1.88967
758 7.0359 1.78397
759 7.0437 1.74282
760 7.0586 1.65607
761 7.0616 1.63752
762 7.1024 1.34516
763 7.1204 1.20041
764 7.1371 1.05985
765 7.1426 1.01395
766 7.1552 0.90695
767 7.1859 0.65591
768 7.1927 0.60314
769 7.2197 0.40902
770 7.2352 0.31121
771 7.2586 0.18613
772 7.2655 0.15445
773 7.2683 0.14204
774 7.3079 0.01082
775 7.3286 -0.03007
776 7.3524 -0.05772
777 7.3594 -0.06261
778 7.4235 -0.06379
779 7.4383 -0.05789
780 7.4453 -0.05483
781 7.5021 -0.02969
782 7.5086 -0.02721
783 7.5472 -0.01524
784 7.5769 -0.00911
785 7.5866 -0.00760
786 7.5902 -0.00710
787 7.5929 -0.00675
788 7.6403 -0.00253
789 7.6940 -0.00071
790 7.7162 -0.00040
791 7.7303 -0.00027
792 7.7414 -0.00020
793 7.7444 -0.00019
794 7.7625 -0.00011
795 7.7720 -0.00008
796 7.7843 -0.00006
797 7.8129 -0.00002
798 7.8358 -0.00001
799 7.8480 -0.00001
800 7.8623 -0.00000
801 7.9004 -0.00000
802 7.9249 -0.00000
803 7.9332 -0.00000
804 7.9655 -0.00000
805 7.9731 -0.00000
806 8.0100 -0.00000
807 8.0518 -0.00000
808 8.0593 -0.00000
809 8.0745 -0.00000
810 8.0799 -0.00000
811 8.1009 -0.00000
812 8.1080 -0.00000
813 8.1219 -0.00000
814 8.1342 -0.00000
815 8.1484 -0.00000
816 8.1653 -0.00000
817 8.1803 -0.00000
818 8.1858 -0.00000
819 8.2054 -0.00000
820 8.2168 -0.00000
821 8.2287 -0.00000
822 8.2631 -0.00000
823 8.2935 -0.00000
824 8.2990 -0.00000
825 8.3175 -0.00000
826 8.3331 -0.00000
827 8.3335 -0.00000
828 8.3368 -0.00000
829 8.3478 -0.00000
830 8.3575 -0.00000
831 8.3623 -0.00000
832 8.3683 -0.00000
833 8.3700 -0.00000
834 8.3766 -0.00000
835 8.3931 -0.00000
836 8.3953 -0.00000
837 8.4165 -0.00000
838 8.4214 -0.00000
839 8.4319 -0.00000
840 8.4486 -0.00000
841 8.4544 -0.00000
842 8.4926 -0.00000
843 8.4979 -0.00000
844 8.5073 -0.00000
845 8.5146 -0.00000
846 8.5273 -0.00000
847 8.5295 -0.00000
848 8.5418 -0.00000
849 8.5526 -0.00000
850 8.5626 -0.00000
851 8.5865 -0.00000
852 8.5913 -0.00000
853 8.6138 -0.00000
854 8.6288 -0.00000
855 8.6430 -0.00000
856 8.6533 -0.00000
857 8.6639 -0.00000
858 8.6726 -0.00000
859 8.6777 -0.00000
860 8.6852 -0.00000
861 8.6926 -0.00000
862 8.7029 -0.00000
863 8.7195 -0.00000
864 8.7396 -0.00000
865 8.7553 -0.00000
866 8.7656 -0.00000
867 8.7683 -0.00000
868 8.7723 -0.00000
869 8.7794 -0.00000
870 8.7926 -0.00000
871 8.7982 -0.00000
872 8.8071 -0.00000
873 8.8206 -0.00000
874 8.8320 -0.00000
875 8.8444 -0.00000
876 8.8477 -0.00000
877 8.8605 -0.00000
878 8.8657 -0.00000
879 8.8792 -0.00000
880 8.9012 -0.00000
881 8.9232 -0.00000
882 8.9632 -0.00000
883 8.9674 -0.00000
884 8.9911 -0.00000
885 9.0283 -0.00000
886 9.0472 -0.00000
887 9.0502 -0.00000
888 9.0758 -0.00000
889 9.0990 -0.00000
890 9.1219 -0.00000
891 9.1388 -0.00000
892 9.1443 -0.00000
893 9.1530 -0.00000
894 9.1665 -0.00000
895 9.1986 -0.00000
896 9.2216 -0.00000
897 9.2736 -0.00000
898 9.2921 -0.00000
899 9.3181 -0.00000
900 9.3423 -0.00000
901 9.3481 -0.00000
902 9.3534 -0.00000
903 9.3615 -0.00000
904 9.3684 -0.00000
905 9.3773 -0.00000
906 9.3876 -0.00000
907 9.4030 -0.00000
908 9.4092 -0.00000
909 9.4239 -0.00000
910 9.4354 -0.00000
911 9.4526 -0.00000
912 9.4606 -0.00000
913 9.4712 -0.00000
914 9.4837 -0.00000
915 9.5087 -0.00000
916 9.5336 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -100.1797 2.00000
2 -69.4210 2.00000
3 -62.9387 2.00000
4 -62.6343 2.00000
5 -62.2662 2.00000
6 -59.4177 2.00000
7 -58.4057 2.00000
8 -57.7359 2.00000
9 -56.7838 2.00000
10 -56.0431 2.00000
11 -54.5671 2.00000
12 -54.1569 2.00000
13 -54.0736 2.00000
14 -54.0725 2.00000
15 -54.0130 2.00000
16 -54.0111 2.00000
17 -53.9643 2.00000
18 -53.9627 2.00000
19 -53.9619 2.00000
20 -53.9606 2.00000
21 -53.9542 2.00000
22 -53.9507 2.00000
23 -53.9229 2.00000
24 -53.9195 2.00000
25 -53.9186 2.00000
26 -53.9171 2.00000
27 -53.8932 2.00000
28 -53.8901 2.00000
29 -53.8886 2.00000
30 -53.8874 2.00000
31 -53.8758 2.00000
32 -53.8738 2.00000
33 -53.8631 2.00000
34 -53.8608 2.00000
35 -53.8602 2.00000
36 -53.8590 2.00000
37 -53.8585 2.00000
38 -53.8572 2.00000
39 -53.8564 2.00000
40 -53.8560 2.00000
41 -53.8558 2.00000
42 -53.8453 2.00000
43 -53.8449 2.00000
44 -53.8429 2.00000
45 -53.8420 2.00000
46 -53.8416 2.00000
47 -53.8399 2.00000
48 -53.8382 2.00000
49 -53.8303 2.00000
50 -53.8293 2.00000
51 -53.8292 2.00000
52 -53.8252 2.00000
53 -53.8034 2.00000
54 -53.7932 2.00000
55 -53.7874 2.00000
56 -53.7862 2.00000
57 -53.7850 2.00000
58 -53.7834 2.00000
59 -53.7828 2.00000
60 -53.7797 2.00000
61 -53.7690 2.00000
62 -53.7579 2.00000
63 -53.7574 2.00000
64 -53.7570 2.00000
65 -53.7564 2.00000
66 -53.7555 2.00000
67 -53.7301 2.00000
68 -53.7232 2.00000
69 -53.7178 2.00000
70 -53.7148 2.00000
71 -53.7097 2.00000
72 -53.7091 2.00000
73 -53.7084 2.00000
74 -53.7051 2.00000
75 -53.6998 2.00000
76 -53.6932 2.00000
77 -53.6920 2.00000
78 -53.6799 2.00000
79 -53.6782 2.00000
80 -53.6734 2.00000
81 -53.6695 2.00000
82 -53.6656 2.00000
83 -53.6614 2.00000
84 -53.6536 2.00000
85 -53.6511 2.00000
86 -53.6345 2.00000
87 -53.6234 2.00000
88 -53.6229 2.00000
89 -53.5720 2.00000
90 -53.5605 2.00000
91 -53.5522 2.00000
92 -53.5474 2.00000
93 -53.5386 2.00000
94 -53.5335 2.00000
95 -53.5289 2.00000
96 -53.5265 2.00000
97 -53.5213 2.00000
98 -53.5211 2.00000
99 -53.5164 2.00000
100 -53.5141 2.00000
101 -53.5003 2.00000
102 -53.4980 2.00000
103 -53.4964 2.00000
104 -53.4734 2.00000
105 -52.4641 2.00000
106 -51.8590 2.00000
107 -51.7402 2.00000
108 -51.0326 2.00000
109 -50.8780 2.00000
110 -48.9077 2.00000
111 -40.7026 2.00000
112 -40.3196 2.00000
113 -38.2457 2.00000
114 -37.3109 2.00000
115 -36.0165 2.00000
116 -35.5441 2.00000
117 -34.8634 2.00000
118 -34.5068 2.00000
119 -33.8768 2.00000
120 -33.6438 2.00000
121 -33.2628 2.00000
122 -32.9806 2.00000
123 -32.5712 2.00000
124 -32.0924 2.00000
125 -31.9515 2.00000
126 -31.7169 2.00000
127 -30.4332 2.00000
128 -30.0027 2.00000
129 -29.6528 2.00000
130 -29.4834 2.00000
131 -29.3683 2.00000
132 -29.2014 2.00000
133 -29.0562 2.00000
134 -28.9324 2.00000
135 -28.7887 2.00000
136 -28.7844 2.00000
137 -28.6864 2.00000
138 -28.6857 2.00000
139 -28.6852 2.00000
140 -28.6846 2.00000
141 -28.6370 2.00000
142 -28.6350 2.00000
143 -28.6347 2.00000
144 -28.6337 2.00000
145 -28.6326 2.00000
146 -28.6310 2.00000
147 -28.6306 2.00000
148 -28.6288 2.00000
149 -28.6285 2.00000
150 -28.6277 2.00000
151 -28.5956 2.00000
152 -28.5932 2.00000
153 -28.5912 2.00000
154 -28.5890 2.00000
155 -28.5881 2.00000
156 -28.5445 2.00000
157 -28.5440 2.00000
158 -28.5437 2.00000
159 -28.5425 2.00000
160 -28.5264 2.00000
161 -28.5253 2.00000
162 -28.5213 2.00000
163 -28.5202 2.00000
164 -28.5112 2.00000
165 -28.5107 2.00000
166 -28.5102 2.00000
167 -28.5099 2.00000
168 -28.5098 2.00000
169 -28.5087 2.00000
170 -28.5084 2.00000
171 -28.5049 2.00000
172 -28.4874 2.00000
173 -28.4815 2.00000
174 -28.4791 2.00000
175 -28.4771 2.00000
176 -28.4452 2.00000
177 -28.4403 2.00000
178 -28.4298 2.00000
179 -28.4279 2.00000
180 -28.4156 2.00000
181 -28.4067 2.00000
182 -28.4006 2.00000
183 -28.3994 2.00000
184 -28.3981 2.00000
185 -28.3939 2.00000
186 -28.3904 2.00000
187 -28.3876 2.00000
188 -28.3785 2.00000
189 -28.3736 2.00000
190 -28.2951 2.00000
191 -28.2932 2.00000
192 -28.2828 2.00000
193 -28.2783 2.00000
194 -28.2743 2.00000
195 -28.2731 2.00000
196 -28.2730 2.00000
197 -28.2711 2.00000
198 -28.2578 2.00000
199 -28.2413 2.00000
200 -28.2341 2.00000
201 -28.2292 2.00000
202 -28.2231 2.00000
203 -28.2137 2.00000
204 -28.2119 2.00000
205 -28.2043 2.00000
206 -28.2026 2.00000
207 -28.1807 2.00000
208 -28.1769 2.00000
209 -28.1707 2.00000
210 -28.1627 2.00000
211 -28.1587 2.00000
212 -28.1444 2.00000
213 -28.1423 2.00000
214 -28.1412 2.00000
215 -28.1400 2.00000
216 -28.1383 2.00000
217 -28.1355 2.00000
218 -28.1345 2.00000
219 -28.1321 2.00000
220 -28.1263 2.00000
221 -28.1071 2.00000
222 -28.0927 2.00000
223 -28.0852 2.00000
224 -28.0819 2.00000
225 -28.0734 2.00000
226 -28.0726 2.00000
227 -28.0661 2.00000
228 -28.0639 2.00000
229 -28.0628 2.00000
230 -28.0594 2.00000
231 -28.0506 2.00000
232 -28.0465 2.00000
233 -28.0382 2.00000
234 -28.0364 2.00000
235 -28.0357 2.00000
236 -28.0344 2.00000
237 -28.0231 2.00000
238 -28.0192 2.00000
239 -28.0092 2.00000
240 -28.0025 2.00000
241 -27.9961 2.00000
242 -27.9930 2.00000
243 -27.9895 2.00000
244 -27.9860 2.00000
245 -27.9754 2.00000
246 -27.9728 2.00000
247 -27.9624 2.00000
248 -27.9600 2.00000
249 -27.9583 2.00000
250 -27.9564 2.00000
251 -27.9522 2.00000
252 -27.9445 2.00000
253 -27.9274 2.00000
254 -27.9231 2.00000
255 -27.9163 2.00000
256 -27.9114 2.00000
257 -27.9099 2.00000
258 -27.9052 2.00000
259 -27.9011 2.00000
260 -27.9000 2.00000
261 -27.8876 2.00000
262 -27.8845 2.00000
263 -27.8635 2.00000
264 -27.8624 2.00000
265 -27.8621 2.00000
266 -27.8566 2.00000
267 -27.8506 2.00000
268 -27.8476 2.00000
269 -27.8444 2.00000
270 -27.8427 2.00000
271 -27.8397 2.00000
272 -27.8381 2.00000
273 -27.8346 2.00000
274 -27.8334 2.00000
275 -27.8329 2.00000
276 -27.8284 2.00000
277 -27.8242 2.00000
278 -27.8150 2.00000
279 -27.8125 2.00000
280 -27.8099 2.00000
281 -27.8028 2.00000
282 -27.7996 2.00000
283 -27.7983 2.00000
284 -27.7919 2.00000
285 -27.7877 2.00000
286 -27.7846 2.00000
287 -27.7841 2.00000
288 -27.7802 2.00000
289 -27.7715 2.00000
290 -27.7674 2.00000
291 -27.7568 2.00000
292 -27.7481 2.00000
293 -27.7396 2.00000
294 -27.7286 2.00000
295 -27.7153 2.00000
296 -27.7115 2.00000
297 -27.7106 2.00000
298 -27.7101 2.00000
299 -27.7081 2.00000
300 -27.7025 2.00000
301 -27.7007 2.00000
302 -27.6952 2.00000
303 -27.6897 2.00000
304 -27.6858 2.00000
305 -27.6762 2.00000
306 -27.6708 2.00000
307 -27.6702 2.00000
308 -27.6684 2.00000
309 -27.6657 2.00000
310 -27.6631 2.00000
311 -27.6624 2.00000
312 -27.6614 2.00000
313 -27.6605 2.00000
314 -27.6566 2.00000
315 -27.6557 2.00000
316 -27.6516 2.00000
317 -27.6475 2.00000
318 -27.6447 2.00000
319 -27.6431 2.00000
320 -27.6370 2.00000
321 -27.6283 2.00000
322 -27.6272 2.00000
323 -27.6200 2.00000
324 -27.6159 2.00000
325 -27.6094 2.00000
326 -27.6085 2.00000
327 -27.5980 2.00000
328 -27.5965 2.00000
329 -27.5940 2.00000
330 -27.5838 2.00000
331 -27.5784 2.00000
332 -27.5728 2.00000
333 -27.5668 2.00000
334 -27.5632 2.00000
335 -27.5629 2.00000
336 -27.5570 2.00000
337 -27.5561 2.00000
338 -27.5529 2.00000
339 -27.5488 2.00000
340 -27.5453 2.00000
341 -27.5427 2.00000
342 -27.5419 2.00000
343 -27.5399 2.00000
344 -27.5359 2.00000
345 -27.5330 2.00000
346 -27.5281 2.00000
347 -27.5215 2.00000
348 -27.5187 2.00000
349 -27.5098 2.00000
350 -27.5047 2.00000
351 -27.4977 2.00000
352 -27.4915 2.00000
353 -27.4838 2.00000
354 -27.4827 2.00000
355 -27.4791 2.00000
356 -27.4766 2.00000
357 -27.4758 2.00000
358 -27.4721 2.00000
359 -27.4707 2.00000
360 -27.4704 2.00000
361 -27.4694 2.00000
362 -27.4656 2.00000
363 -27.4617 2.00000
364 -27.4598 2.00000
365 -27.4547 2.00000
366 -27.4535 2.00000
367 -27.4502 2.00000
368 -27.4460 2.00000
369 -27.4450 2.00000
370 -27.4437 2.00000
371 -27.4424 2.00000
372 -27.4422 2.00000
373 -27.4418 2.00000
374 -27.4405 2.00000
375 -27.4353 2.00000
376 -27.4274 2.00000
377 -27.4159 2.00000
378 -27.4087 2.00000
379 -27.3948 2.00000
380 -27.3917 2.00000
381 -27.3881 2.00000
382 -27.3814 2.00000
383 -27.3763 2.00000
384 -27.3743 2.00000
385 -27.3722 2.00000
386 -27.3665 2.00000
387 -27.3647 2.00000
388 -27.3623 2.00000
389 -27.3584 2.00000
390 -27.3558 2.00000
391 -27.3519 2.00000
392 -27.3501 2.00000
393 -27.3498 2.00000
394 -27.3456 2.00000
395 -27.3446 2.00000
396 -27.3430 2.00000
397 -27.3405 2.00000
398 -27.3400 2.00000
399 -27.3336 2.00000
400 -27.3311 2.00000
401 -27.3287 2.00000
402 -27.3283 2.00000
403 -27.3264 2.00000
404 -27.3247 2.00000
405 -27.3215 2.00000
406 -27.3175 2.00000
407 -27.3160 2.00000
408 -27.3148 2.00000
409 -27.3047 2.00000
410 -27.3004 2.00000
411 -27.2994 2.00000
412 -27.2940 2.00000
413 -27.2927 2.00000
414 -27.2551 2.00000
415 -27.2019 2.00000
416 -27.0220 2.00000
417 -26.9372 2.00000
418 -26.7789 2.00000
419 -26.4195 2.00000
420 -26.1866 2.00000
421 -25.7470 2.00000
422 -25.4618 2.00000
423 -24.7525 2.00000
424 -24.5894 2.00000
425 -24.2369 2.00000
426 -23.8444 2.00000
427 -23.7669 2.00000
428 -23.1938 2.00000
429 -19.4796 2.00000
430 -18.8321 2.00000
431 -18.4449 2.00000
432 -15.1148 2.00000
433 -15.1141 2.00000
434 -14.9945 2.00000
435 -14.9628 2.00000
436 -14.9314 2.00000
437 -11.0419 2.00000
438 -9.3203 2.00000
439 -8.5410 2.00000
440 -5.6647 2.00000
441 -4.3915 2.00000
442 -3.8259 2.00000
443 -3.4604 2.00000
444 -2.8310 2.00000
445 -2.4658 2.00000
446 -1.7715 2.00000
447 -1.7155 2.00000
448 -1.4122 2.00000
449 -1.0596 2.00000
450 -0.8222 2.00000
451 -0.6180 2.00000
452 -0.0515 2.00000
453 0.3013 2.00000
454 0.3316 2.00000
455 0.5076 2.00000
456 0.6484 2.00000
457 0.6552 2.00000
458 0.9017 2.00000
459 1.1272 2.00000
460 1.1594 2.00000
461 1.2234 2.00000
462 1.3194 2.00000
463 1.4309 2.00000
464 1.7061 2.00000
465 1.8042 2.00000
466 1.8487 2.00000
467 1.8623 2.00000
468 1.8993 2.00000
469 1.9497 2.00000
470 1.9815 2.00000
471 2.0406 2.00000
472 2.0611 2.00000
473 2.0958 2.00000
474 2.2222 2.00000
475 2.2527 2.00000
476 2.2592 2.00000
477 2.2666 2.00000
478 2.2700 2.00000
479 2.2734 2.00000
480 2.2753 2.00000
481 2.2785 2.00000
482 2.2878 2.00000
483 2.2996 2.00000
484 2.3008 2.00000
485 2.3189 2.00000
486 2.3357 2.00000
487 2.3882 2.00000
488 2.4163 2.00000
489 2.4855 2.00000
490 2.5481 2.00000
491 2.5878 2.00000
492 2.5961 2.00000
493 2.6049 2.00000
494 2.6108 2.00000
495 2.6398 2.00000
496 2.6612 2.00000
497 2.6621 2.00000
498 2.6681 2.00000
499 2.6716 2.00000
500 2.6941 2.00000
501 2.6999 2.00000
502 2.7041 2.00000
503 2.7231 2.00000
504 2.7281 2.00000
505 2.7385 2.00000
506 2.7488 2.00000
507 2.7613 2.00000
508 2.7752 2.00000
509 2.7894 2.00000
510 2.7988 2.00000
511 2.8161 2.00000
512 2.8466 2.00000
513 2.8613 2.00000
514 2.8727 2.00000
515 2.9011 2.00000
516 2.9053 2.00000
517 2.9167 2.00000
518 2.9442 2.00000
519 2.9486 2.00000
520 2.9757 2.00000
521 3.0147 2.00000
522 3.0548 2.00000
523 3.0679 2.00000
524 3.0864 2.00000
525 3.0942 2.00000
526 3.1066 2.00000
527 3.1189 2.00000
528 3.1290 2.00000
529 3.1591 2.00000
530 3.1630 2.00000
531 3.1901 2.00000
532 3.2742 2.00000
533 3.2776 2.00000
534 3.2955 2.00000
535 3.3044 2.00000
536 3.3137 2.00000
537 3.3291 2.00000
538 3.3585 2.00000
539 3.3696 2.00000
540 3.3805 2.00000
541 3.3987 2.00000
542 3.4276 2.00000
543 3.4466 2.00000
544 3.4884 2.00000
545 3.5076 2.00000
546 3.5351 2.00000
547 3.5449 2.00000
548 3.5541 2.00000
549 3.5579 2.00000
550 3.5861 2.00000
551 3.5916 2.00000
552 3.6243 2.00000
553 3.6453 2.00000
554 3.6715 2.00000
555 3.6749 2.00000
556 3.6823 2.00000
557 3.7009 2.00000
558 3.7609 2.00000
559 3.7733 2.00000
560 3.7808 2.00000
561 3.7992 2.00000
562 3.8032 2.00000
563 3.8135 2.00000
564 3.8219 2.00000
565 3.8234 2.00000
566 3.8292 2.00000
567 3.8583 2.00000
568 3.9333 2.00000
569 3.9576 2.00000
570 3.9650 2.00000
571 3.9704 2.00000
572 3.9728 2.00000
573 3.9780 2.00000
574 3.9857 2.00000
575 4.0028 2.00000
576 4.0106 2.00000
577 4.0288 2.00000
578 4.0311 2.00000
579 4.0332 2.00000
580 4.0353 2.00000
581 4.0446 2.00000
582 4.0518 2.00000
583 4.0604 2.00000
584 4.0681 2.00000
585 4.0757 2.00000
586 4.0817 2.00000
587 4.0837 2.00000
588 4.0911 2.00000
589 4.0949 2.00000
590 4.0955 2.00000
591 4.1010 2.00000
592 4.1067 2.00000
593 4.1129 2.00000
594 4.1222 2.00000
595 4.1720 2.00000
596 4.2082 2.00000
597 4.2253 2.00000
598 4.2505 2.00000
599 4.2595 2.00000
600 4.2706 2.00000
601 4.2768 2.00000
602 4.2821 2.00000
603 4.2906 2.00000
604 4.2936 2.00000
605 4.3012 2.00000
606 4.3180 2.00000
607 4.3322 2.00000
608 4.3598 2.00000
609 4.3618 2.00000
610 4.3922 2.00000
611 4.4100 2.00000
612 4.4246 2.00000
613 4.4491 2.00000
614 4.4704 2.00000
615 4.5188 2.00000
616 4.5262 2.00000
617 4.5328 2.00000
618 4.5520 2.00000
619 4.6034 2.00000
620 4.6176 2.00000
621 4.6507 2.00000
622 4.6664 2.00000
623 4.6793 2.00000
624 4.7316 2.00000
625 4.7577 2.00000
626 4.7606 2.00000
627 4.7914 2.00000
628 4.7938 2.00000
629 4.8142 2.00000
630 4.8364 2.00000
631 4.8420 2.00000
632 4.8458 2.00000
633 4.8534 2.00000
634 4.8599 2.00000
635 4.8805 2.00000
636 4.8888 2.00000
637 4.9162 2.00000
638 4.9194 2.00000
639 4.9273 2.00000
640 4.9448 2.00000
641 4.9622 2.00000
642 4.9800 2.00000
643 4.9878 2.00000
644 4.9917 2.00000
645 4.9938 2.00000
646 4.9993 2.00000
647 5.0012 2.00000
648 5.0040 2.00000
649 5.0336 2.00000
650 5.0385 2.00000
651 5.0575 2.00000
652 5.0725 2.00000
653 5.0809 2.00000
654 5.0880 2.00000
655 5.0945 2.00000
656 5.1341 2.00000
657 5.1877 2.00000
658 5.2065 2.00000
659 5.2408 2.00000
660 5.2508 2.00000
661 5.2554 2.00000
662 5.2935 2.00000
663 5.3056 2.00000
664 5.3095 2.00000
665 5.3314 2.00000
666 5.3429 2.00000
667 5.3534 2.00000
668 5.3580 2.00000
669 5.3623 2.00000
670 5.3743 2.00000
671 5.3961 2.00000
672 5.4357 2.00000
673 5.4460 2.00000
674 5.4885 2.00000
675 5.4960 2.00000
676 5.5104 2.00000
677 5.5296 2.00000
678 5.5315 2.00000
679 5.5459 2.00000
680 5.5549 2.00000
681 5.5614 2.00000
682 5.5646 2.00000
683 5.5798 2.00000
684 5.6082 2.00000
685 5.6283 2.00000
686 5.6457 2.00000
687 5.6499 2.00000
688 5.6598 2.00000
689 5.6680 2.00000
690 5.6794 2.00000
691 5.6939 2.00000
692 5.7055 2.00000
693 5.7194 2.00000
694 5.7296 2.00000
695 5.7369 2.00000
696 5.7565 2.00000
697 5.7705 2.00000
698 5.7982 2.00000
699 5.7998 2.00000
700 5.8271 2.00000
701 5.8391 2.00000
702 5.8455 2.00000
703 5.8664 2.00000
704 5.8930 2.00000
705 5.9135 2.00000
706 5.9214 2.00000
707 5.9458 2.00000
708 5.9539 2.00000
709 5.9859 2.00000
710 6.0039 2.00000
711 6.0236 2.00000
712 6.0457 2.00000
713 6.0509 2.00000
714 6.0553 2.00000
715 6.0672 2.00000
716 6.1215 2.00000
717 6.1457 2.00000
718 6.1840 2.00000
719 6.2071 2.00000
720 6.2086 2.00000
721 6.2162 2.00000
722 6.2363 2.00000
723 6.2469 2.00000
724 6.2736 2.00000
725 6.3329 2.00000
726 6.3519 2.00000
727 6.4057 2.00000
728 6.4178 2.00000
729 6.4325 2.00001
730 6.4360 2.00001
731 6.4418 2.00001
732 6.4695 2.00002
733 6.4824 2.00003
734 6.5050 2.00006
735 6.5147 2.00008
736 6.5206 2.00010
737 6.5414 2.00017
738 6.5520 2.00023
739 6.5628 2.00031
740 6.5841 2.00055
741 6.6255 2.00151
742 6.6771 2.00468
743 6.7111 2.00903
744 6.7453 2.01627
745 6.7486 2.01714
746 6.7877 2.03023
747 6.8091 2.03926
748 6.8387 2.05282
749 6.8459 2.05606
750 6.8577 2.06106
751 6.8610 2.06234
752 6.8817 2.06882
753 6.9115 2.06966
754 6.9505 2.04312
755 6.9707 2.01083
756 7.0001 1.93364
757 7.0184 1.86513
758 7.0343 1.79229
759 7.0457 1.73204
760 7.0612 1.63965
761 7.0652 1.61441
762 7.1023 1.34662
763 7.1191 1.21090
764 7.1331 1.09430
765 7.1424 1.01513
766 7.1633 0.83911
767 7.1816 0.69007
768 7.1995 0.55117
769 7.2166 0.43000
770 7.2234 0.38470
771 7.2461 0.24941
772 7.2574 0.19187
773 7.2654 0.15494
774 7.2903 0.05990
775 7.3156 -0.00635
776 7.3374 -0.04245
777 7.3573 -0.06133
778 7.4067 -0.06882
779 7.4202 -0.06497
780 7.4425 -0.05608
781 7.4938 -0.03302
782 7.5072 -0.02775
783 7.5166 -0.02433
784 7.5681 -0.01068
785 7.5884 -0.00736
786 7.5902 -0.00710
787 7.5940 -0.00661
788 7.6426 -0.00240
789 7.6665 -0.00139
790 7.7072 -0.00051
791 7.7204 -0.00036
792 7.7329 -0.00026
793 7.7461 -0.00018
794 7.7518 -0.00015
795 7.7672 -0.00010
796 7.7918 -0.00005
797 7.8077 -0.00003
798 7.8354 -0.00001
799 7.8498 -0.00001
800 7.8673 -0.00000
801 7.8957 -0.00000
802 7.9010 -0.00000
803 7.9462 -0.00000
804 7.9531 -0.00000
805 7.9868 -0.00000
806 8.0053 -0.00000
807 8.0256 -0.00000
808 8.0466 -0.00000
809 8.0576 -0.00000
810 8.0848 -0.00000
811 8.0918 -0.00000
812 8.1164 -0.00000
813 8.1252 -0.00000
814 8.1389 -0.00000
815 8.1466 -0.00000
816 8.1539 -0.00000
817 8.1823 -0.00000
818 8.1909 -0.00000
819 8.1994 -0.00000
820 8.2242 -0.00000
821 8.2433 -0.00000
822 8.2668 -0.00000
823 8.2984 -0.00000
824 8.3097 -0.00000
825 8.3220 -0.00000
826 8.3260 -0.00000
827 8.3348 -0.00000
828 8.3374 -0.00000
829 8.3455 -0.00000
830 8.3612 -0.00000
831 8.3657 -0.00000
832 8.3743 -0.00000
833 8.3763 -0.00000
834 8.3881 -0.00000
835 8.3986 -0.00000
836 8.4024 -0.00000
837 8.4203 -0.00000
838 8.4307 -0.00000
839 8.4385 -0.00000
840 8.4608 -0.00000
841 8.4729 -0.00000
842 8.4930 -0.00000
843 8.5019 -0.00000
844 8.5057 -0.00000
845 8.5188 -0.00000
846 8.5203 -0.00000
847 8.5393 -0.00000
848 8.5470 -0.00000
849 8.5504 -0.00000
850 8.5627 -0.00000
851 8.5877 -0.00000
852 8.5923 -0.00000
853 8.6171 -0.00000
854 8.6259 -0.00000
855 8.6511 -0.00000
856 8.6651 -0.00000
857 8.6655 -0.00000
858 8.6739 -0.00000
859 8.6769 -0.00000
860 8.6925 -0.00000
861 8.7033 -0.00000
862 8.7046 -0.00000
863 8.7284 -0.00000
864 8.7305 -0.00000
865 8.7631 -0.00000
866 8.7647 -0.00000
867 8.7682 -0.00000
868 8.7768 -0.00000
869 8.7831 -0.00000
870 8.7909 -0.00000
871 8.7990 -0.00000
872 8.8025 -0.00000
873 8.8121 -0.00000
874 8.8247 -0.00000
875 8.8335 -0.00000
876 8.8425 -0.00000
877 8.8594 -0.00000
878 8.8632 -0.00000
879 8.8845 -0.00000
880 8.8981 -0.00000
881 8.9185 -0.00000
882 8.9606 -0.00000
883 8.9741 -0.00000
884 9.0021 -0.00000
885 9.0299 -0.00000
886 9.0420 -0.00000
887 9.0477 -0.00000
888 9.0648 -0.00000
889 9.1188 -0.00000
890 9.1197 -0.00000
891 9.1373 -0.00000
892 9.1440 -0.00000
893 9.1564 -0.00000
894 9.1687 -0.00000
895 9.1902 -0.00000
896 9.2240 -0.00000
897 9.2703 -0.00000
898 9.2959 -0.00000
899 9.3191 -0.00000
900 9.3411 -0.00000
901 9.3437 -0.00000
902 9.3534 -0.00000
903 9.3684 -0.00000
904 9.3740 -0.00000
905 9.3778 -0.00000
906 9.3911 -0.00000
907 9.3928 -0.00000
908 9.4060 -0.00000
909 9.4091 -0.00000
910 9.4225 -0.00000
911 9.4452 -0.00000
912 9.4573 -0.00000
913 9.4727 -0.00000
914 9.4832 -0.00000
915 9.5049 -0.00000
916 9.5188 -0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -100.1801 2.00000
2 -69.4218 2.00000
3 -62.9386 2.00000
4 -62.6341 2.00000
5 -62.2662 2.00000
6 -59.4177 2.00000
7 -58.4057 2.00000
8 -57.7357 2.00000
9 -56.7838 2.00000
10 -56.0431 2.00000
11 -54.5669 2.00000
12 -54.1570 2.00000
13 -54.0434 2.00000
14 -54.0426 2.00000
15 -54.0420 2.00000
16 -54.0408 2.00000
17 -53.9875 2.00000
18 -53.9864 2.00000
19 -53.9862 2.00000
20 -53.9824 2.00000
21 -53.9370 2.00000
22 -53.9354 2.00000
23 -53.9334 2.00000
24 -53.9292 2.00000
25 -53.8738 2.00000
26 -53.8717 2.00000
27 -53.8707 2.00000
28 -53.8704 2.00000
29 -53.8693 2.00000
30 -53.8685 2.00000
31 -53.8667 2.00000
32 -53.8660 2.00000
33 -53.8620 2.00000
34 -53.8586 2.00000
35 -53.8579 2.00000
36 -53.8560 2.00000
37 -53.8554 2.00000
38 -53.8552 2.00000
39 -53.8549 2.00000
40 -53.8548 2.00000
41 -53.8528 2.00000
42 -53.8522 2.00000
43 -53.8512 2.00000
44 -53.8501 2.00000
45 -53.8493 2.00000
46 -53.8442 2.00000
47 -53.8425 2.00000
48 -53.8393 2.00000
49 -53.8376 2.00000
50 -53.8371 2.00000
51 -53.8359 2.00000
52 -53.8317 2.00000
53 -53.8290 2.00000
54 -53.8212 2.00000
55 -53.7998 2.00000
56 -53.7974 2.00000
57 -53.7971 2.00000
58 -53.7963 2.00000
59 -53.7901 2.00000
60 -53.7803 2.00000
61 -53.7696 2.00000
62 -53.7682 2.00000
63 -53.7636 2.00000
64 -53.7540 2.00000
65 -53.7342 2.00000
66 -53.7339 2.00000
67 -53.7289 2.00000
68 -53.7259 2.00000
69 -53.7151 2.00000
70 -53.7124 2.00000
71 -53.7075 2.00000
72 -53.7071 2.00000
73 -53.7062 2.00000
74 -53.6925 2.00000
75 -53.6900 2.00000
76 -53.6894 2.00000
77 -53.6863 2.00000
78 -53.6853 2.00000
79 -53.6837 2.00000
80 -53.6781 2.00000
81 -53.6745 2.00000
82 -53.6670 2.00000
83 -53.6614 2.00000
84 -53.6575 2.00000
85 -53.6509 2.00000
86 -53.6343 2.00000
87 -53.6237 2.00000
88 -53.6222 2.00000
89 -53.5754 2.00000
90 -53.5607 2.00000
91 -53.5495 2.00000
92 -53.5474 2.00000
93 -53.5373 2.00000
94 -53.5363 2.00000
95 -53.5341 2.00000
96 -53.5271 2.00000
97 -53.5228 2.00000
98 -53.5175 2.00000
99 -53.5108 2.00000
100 -53.5096 2.00000
101 -53.5038 2.00000
102 -53.4989 2.00000
103 -53.4969 2.00000
104 -53.4739 2.00000
105 -52.4646 2.00000
106 -51.8592 2.00000
107 -51.7404 2.00000
108 -51.0328 2.00000
109 -50.8774 2.00000
110 -48.9079 2.00000
111 -40.7012 2.00000
112 -40.3215 2.00000
113 -38.2457 2.00000
114 -37.3109 2.00000
115 -36.0168 2.00000
116 -35.5440 2.00000
117 -34.8628 2.00000
118 -34.5061 2.00000
119 -33.8791 2.00000
120 -33.6443 2.00000
121 -33.2611 2.00000
122 -32.9796 2.00000
123 -32.5716 2.00000
124 -32.0908 2.00000
125 -31.9505 2.00000
126 -31.7179 2.00000
127 -30.4293 2.00000
128 -30.0039 2.00000
129 -29.6491 2.00000
130 -29.4847 2.00000
131 -29.3815 2.00000
132 -29.2029 2.00000
133 -29.0583 2.00000
134 -28.9388 2.00000
135 -28.7911 2.00000
136 -28.7898 2.00000
137 -28.7057 2.00000
138 -28.7041 2.00000
139 -28.7027 2.00000
140 -28.7018 2.00000
141 -28.7011 2.00000
142 -28.7003 2.00000
143 -28.6993 2.00000
144 -28.6974 2.00000
145 -28.6570 2.00000
146 -28.6546 2.00000
147 -28.5921 2.00000
148 -28.5899 2.00000
149 -28.5883 2.00000
150 -28.5860 2.00000
151 -28.5858 2.00000
152 -28.5846 2.00000
153 -28.5840 2.00000
154 -28.5831 2.00000
155 -28.5801 2.00000
156 -28.5128 2.00000
157 -28.5124 2.00000
158 -28.5116 2.00000
159 -28.5101 2.00000
160 -28.5063 2.00000
161 -28.5044 2.00000
162 -28.5042 2.00000
163 -28.5038 2.00000
164 -28.4878 2.00000
165 -28.4856 2.00000
166 -28.4817 2.00000
167 -28.4805 2.00000
168 -28.4777 2.00000
169 -28.4746 2.00000
170 -28.4735 2.00000
171 -28.4733 2.00000
172 -28.4704 2.00000
173 -28.4660 2.00000
174 -28.4554 2.00000
175 -28.4552 2.00000
176 -28.4541 2.00000
177 -28.4536 2.00000
178 -28.3969 2.00000
179 -28.3900 2.00000
180 -28.3896 2.00000
181 -28.3885 2.00000
182 -28.3878 2.00000
183 -28.3871 2.00000
184 -28.3863 2.00000
185 -28.3847 2.00000
186 -28.3830 2.00000
187 -28.3809 2.00000
188 -28.3796 2.00000
189 -28.3787 2.00000
190 -28.3775 2.00000
191 -28.3684 2.00000
192 -28.3643 2.00000
193 -28.3447 2.00000
194 -28.3438 2.00000
195 -28.3416 2.00000
196 -28.3387 2.00000
197 -28.3331 2.00000
198 -28.2720 2.00000
199 -28.2666 2.00000
200 -28.2569 2.00000
201 -28.2490 2.00000
202 -28.2443 2.00000
203 -28.2422 2.00000
204 -28.2385 2.00000
205 -28.2176 2.00000
206 -28.2094 2.00000
207 -28.2076 2.00000
208 -28.2051 2.00000
209 -28.2005 2.00000
210 -28.1998 2.00000
211 -28.1982 2.00000
212 -28.1959 2.00000
213 -28.1270 2.00000
214 -28.1206 2.00000
215 -28.1037 2.00000
216 -28.1022 2.00000
217 -28.1009 2.00000
218 -28.0986 2.00000
219 -28.0948 2.00000
220 -28.0926 2.00000
221 -28.0893 2.00000
222 -28.0881 2.00000
223 -28.0731 2.00000
224 -28.0610 2.00000
225 -28.0550 2.00000
226 -28.0493 2.00000
227 -28.0434 2.00000
228 -28.0410 2.00000
229 -28.0341 2.00000
230 -28.0287 2.00000
231 -28.0233 2.00000
232 -28.0220 2.00000
233 -28.0203 2.00000
234 -28.0018 2.00000
235 -27.9986 2.00000
236 -27.9960 2.00000
237 -27.9892 2.00000
238 -27.9865 2.00000
239 -27.9839 2.00000
240 -27.9693 2.00000
241 -27.9599 2.00000
242 -27.9559 2.00000
243 -27.9353 2.00000
244 -27.9294 2.00000
245 -27.9286 2.00000
246 -27.9285 2.00000
247 -27.9275 2.00000
248 -27.9274 2.00000
249 -27.9270 2.00000
250 -27.9254 2.00000
251 -27.9250 2.00000
252 -27.9223 2.00000
253 -27.9193 2.00000
254 -27.9183 2.00000
255 -27.9169 2.00000
256 -27.9139 2.00000
257 -27.9098 2.00000
258 -27.9054 2.00000
259 -27.9039 2.00000
260 -27.9004 2.00000
261 -27.8995 2.00000
262 -27.8988 2.00000
263 -27.8963 2.00000
264 -27.8911 2.00000
265 -27.8836 2.00000
266 -27.8783 2.00000
267 -27.8782 2.00000
268 -27.8731 2.00000
269 -27.8729 2.00000
270 -27.8689 2.00000
271 -27.8618 2.00000
272 -27.8609 2.00000
273 -27.8451 2.00000
274 -27.8395 2.00000
275 -27.8378 2.00000
276 -27.8349 2.00000
277 -27.8321 2.00000
278 -27.8308 2.00000
279 -27.8290 2.00000
280 -27.8238 2.00000
281 -27.8214 2.00000
282 -27.8194 2.00000
283 -27.8184 2.00000
284 -27.8174 2.00000
285 -27.8147 2.00000
286 -27.8046 2.00000
287 -27.8022 2.00000
288 -27.7974 2.00000
289 -27.7964 2.00000
290 -27.7959 2.00000
291 -27.7942 2.00000
292 -27.7922 2.00000
293 -27.7800 2.00000
294 -27.7651 2.00000
295 -27.7640 2.00000
296 -27.7584 2.00000
297 -27.7565 2.00000
298 -27.7416 2.00000
299 -27.7385 2.00000
300 -27.7331 2.00000
301 -27.7257 2.00000
302 -27.7171 2.00000
303 -27.7102 2.00000
304 -27.7044 2.00000
305 -27.7024 2.00000
306 -27.6957 2.00000
307 -27.6876 2.00000
308 -27.6790 2.00000
309 -27.6649 2.00000
310 -27.6639 2.00000
311 -27.6580 2.00000
312 -27.6473 2.00000
313 -27.6414 2.00000
314 -27.6314 2.00000
315 -27.6236 2.00000
316 -27.6217 2.00000
317 -27.6150 2.00000
318 -27.6107 2.00000
319 -27.6084 2.00000
320 -27.5967 2.00000
321 -27.5947 2.00000
322 -27.5943 2.00000
323 -27.5925 2.00000
324 -27.5910 2.00000
325 -27.5881 2.00000
326 -27.5861 2.00000
327 -27.5841 2.00000
328 -27.5829 2.00000
329 -27.5821 2.00000
330 -27.5817 2.00000
331 -27.5800 2.00000
332 -27.5757 2.00000
333 -27.5732 2.00000
334 -27.5679 2.00000
335 -27.5637 2.00000
336 -27.5611 2.00000
337 -27.5556 2.00000
338 -27.5523 2.00000
339 -27.5450 2.00000
340 -27.5402 2.00000
341 -27.5334 2.00000
342 -27.5292 2.00000
343 -27.5239 2.00000
344 -27.5231 2.00000
345 -27.5151 2.00000
346 -27.5138 2.00000
347 -27.5130 2.00000
348 -27.5095 2.00000
349 -27.5066 2.00000
350 -27.5049 2.00000
351 -27.5025 2.00000
352 -27.4998 2.00000
353 -27.4976 2.00000
354 -27.4911 2.00000
355 -27.4878 2.00000
356 -27.4821 2.00000
357 -27.4817 2.00000
358 -27.4797 2.00000
359 -27.4790 2.00000
360 -27.4786 2.00000
361 -27.4782 2.00000
362 -27.4759 2.00000
363 -27.4754 2.00000
364 -27.4729 2.00000
365 -27.4722 2.00000
366 -27.4635 2.00000
367 -27.4590 2.00000
368 -27.4567 2.00000
369 -27.4531 2.00000
370 -27.4498 2.00000
371 -27.4377 2.00000
372 -27.4318 2.00000
373 -27.4295 2.00000
374 -27.4278 2.00000
375 -27.4269 2.00000
376 -27.4261 2.00000
377 -27.4253 2.00000
378 -27.4219 2.00000
379 -27.4129 2.00000
380 -27.4004 2.00000
381 -27.3978 2.00000
382 -27.3881 2.00000
383 -27.3763 2.00000
384 -27.3737 2.00000
385 -27.3675 2.00000
386 -27.3654 2.00000
387 -27.3622 2.00000
388 -27.3610 2.00000
389 -27.3602 2.00000
390 -27.3566 2.00000
391 -27.3526 2.00000
392 -27.3502 2.00000
393 -27.3495 2.00000
394 -27.3492 2.00000
395 -27.3480 2.00000
396 -27.3466 2.00000
397 -27.3410 2.00000
398 -27.3383 2.00000
399 -27.3346 2.00000
400 -27.3284 2.00000
401 -27.3262 2.00000
402 -27.3207 2.00000
403 -27.3194 2.00000
404 -27.3184 2.00000
405 -27.3153 2.00000
406 -27.3141 2.00000
407 -27.3130 2.00000
408 -27.3024 2.00000
409 -27.2989 2.00000
410 -27.2966 2.00000
411 -27.2964 2.00000
412 -27.2944 2.00000
413 -27.2923 2.00000
414 -27.2630 2.00000
415 -27.1954 2.00000
416 -27.0271 2.00000
417 -26.9382 2.00000
418 -26.7786 2.00000
419 -26.4190 2.00000
420 -26.1844 2.00000
421 -25.7503 2.00000
422 -25.4626 2.00000
423 -24.7546 2.00000
424 -24.5888 2.00000
425 -24.2258 2.00000
426 -23.8473 2.00000
427 -23.7695 2.00000
428 -23.1939 2.00000
429 -19.4794 2.00000
430 -18.8351 2.00000
431 -18.4433 2.00000
432 -15.1148 2.00000
433 -15.1142 2.00000
434 -14.9945 2.00000
435 -14.9628 2.00000
436 -14.9314 2.00000
437 -11.0429 2.00000
438 -9.3188 2.00000
439 -8.5416 2.00000
440 -5.6630 2.00000
441 -4.3971 2.00000
442 -3.8269 2.00000
443 -3.4600 2.00000
444 -2.8457 2.00000
445 -2.4710 2.00000
446 -1.7701 2.00000
447 -1.6960 2.00000
448 -1.4066 2.00000
449 -1.0404 2.00000
450 -0.8233 2.00000
451 -0.6180 2.00000
452 -0.0614 2.00000
453 0.3092 2.00000
454 0.3317 2.00000
455 0.5310 2.00000
456 0.9124 2.00000
457 1.1488 2.00000
458 1.1537 2.00000
459 1.1656 2.00000
460 1.1785 2.00000
461 1.2447 2.00000
462 1.2839 2.00000
463 1.4296 2.00000
464 1.6211 2.00000
465 1.6671 2.00000
466 1.6714 2.00000
467 1.6926 2.00000
468 1.8483 2.00000
469 1.8890 2.00000
470 1.9216 2.00000
471 1.9800 2.00000
472 2.0240 2.00000
473 2.0386 2.00000
474 2.1727 2.00000
475 2.2838 2.00000
476 2.2900 2.00000
477 2.3578 2.00000
478 2.4128 2.00000
479 2.4269 2.00000
480 2.4293 2.00000
481 2.4334 2.00000
482 2.4353 2.00000
483 2.4361 2.00000
484 2.4401 2.00000
485 2.4409 2.00000
486 2.4439 2.00000
487 2.4512 2.00000
488 2.4563 2.00000
489 2.4617 2.00000
490 2.5020 2.00000
491 2.5345 2.00000
492 2.5555 2.00000
493 2.5842 2.00000
494 2.6546 2.00000
495 2.6575 2.00000
496 2.6618 2.00000
497 2.6650 2.00000
498 2.7080 2.00000
499 2.7416 2.00000
500 2.7478 2.00000
501 2.7643 2.00000
502 2.7653 2.00000
503 2.7704 2.00000
504 2.7801 2.00000
505 2.7853 2.00000
506 2.8001 2.00000
507 2.8136 2.00000
508 2.8332 2.00000
509 2.8454 2.00000
510 2.8742 2.00000
511 2.9036 2.00000
512 2.9185 2.00000
513 2.9305 2.00000
514 2.9597 2.00000
515 2.9644 2.00000
516 2.9699 2.00000
517 2.9798 2.00000
518 3.0032 2.00000
519 3.0273 2.00000
520 3.0651 2.00000
521 3.0756 2.00000
522 3.0853 2.00000
523 3.0873 2.00000
524 3.0884 2.00000
525 3.0895 2.00000
526 3.1038 2.00000
527 3.1112 2.00000
528 3.1522 2.00000
529 3.1876 2.00000
530 3.1964 2.00000
531 3.2223 2.00000
532 3.2306 2.00000
533 3.2346 2.00000
534 3.2358 2.00000
535 3.2387 2.00000
536 3.2442 2.00000
537 3.2540 2.00000
538 3.2752 2.00000
539 3.2886 2.00000
540 3.2901 2.00000
541 3.3012 2.00000
542 3.3293 2.00000
543 3.3446 2.00000
544 3.3705 2.00000
545 3.3866 2.00000
546 3.3974 2.00000
547 3.4565 2.00000
548 3.4590 2.00000
549 3.4737 2.00000
550 3.4959 2.00000
551 3.5136 2.00000
552 3.6107 2.00000
553 3.6467 2.00000
554 3.6685 2.00000
555 3.6689 2.00000
556 3.6750 2.00000
557 3.6957 2.00000
558 3.7079 2.00000
559 3.7381 2.00000
560 3.7405 2.00000
561 3.7475 2.00000
562 3.7560 2.00000
563 3.7613 2.00000
564 3.7636 2.00000
565 3.7669 2.00000
566 3.7709 2.00000
567 3.7776 2.00000
568 3.7939 2.00000
569 3.8038 2.00000
570 3.8123 2.00000
571 3.8156 2.00000
572 3.8342 2.00000
573 3.8368 2.00000
574 3.8395 2.00000
575 3.8418 2.00000
576 3.8471 2.00000
577 3.8729 2.00000
578 3.9005 2.00000
579 3.9088 2.00000
580 3.9188 2.00000
581 3.9654 2.00000
582 3.9864 2.00000
583 3.9916 2.00000
584 4.0000 2.00000
585 4.0019 2.00000
586 4.0166 2.00000
587 4.0345 2.00000
588 4.0559 2.00000
589 4.0694 2.00000
590 4.0869 2.00000
591 4.1015 2.00000
592 4.1080 2.00000
593 4.1140 2.00000
594 4.1229 2.00000
595 4.1246 2.00000
596 4.1266 2.00000
597 4.1317 2.00000
598 4.1640 2.00000
599 4.1740 2.00000
600 4.1762 2.00000
601 4.1943 2.00000
602 4.2322 2.00000
603 4.2441 2.00000
604 4.2689 2.00000
605 4.2723 2.00000
606 4.3058 2.00000
607 4.3163 2.00000
608 4.3397 2.00000
609 4.3529 2.00000
610 4.3664 2.00000
611 4.3972 2.00000
612 4.4116 2.00000
613 4.4449 2.00000
614 4.4714 2.00000
615 4.5009 2.00000
616 4.5069 2.00000
617 4.5420 2.00000
618 4.5576 2.00000
619 4.5741 2.00000
620 4.5882 2.00000
621 4.6030 2.00000
622 4.6458 2.00000
623 4.6760 2.00000
624 4.6951 2.00000
625 4.7040 2.00000
626 4.7207 2.00000
627 4.7493 2.00000
628 4.7533 2.00000
629 4.7682 2.00000
630 4.7786 2.00000
631 4.7857 2.00000
632 4.7997 2.00000
633 4.8029 2.00000
634 4.8219 2.00000
635 4.8326 2.00000
636 4.8363 2.00000
637 4.8890 2.00000
638 4.8995 2.00000
639 4.9089 2.00000
640 4.9139 2.00000
641 4.9162 2.00000
642 4.9221 2.00000
643 4.9311 2.00000
644 4.9422 2.00000
645 4.9448 2.00000
646 4.9553 2.00000
647 4.9621 2.00000
648 4.9688 2.00000
649 4.9783 2.00000
650 4.9824 2.00000
651 4.9884 2.00000
652 5.0028 2.00000
653 5.0326 2.00000
654 5.0432 2.00000
655 5.0753 2.00000
656 5.0815 2.00000
657 5.0871 2.00000
658 5.0922 2.00000
659 5.1013 2.00000
660 5.1206 2.00000
661 5.1403 2.00000
662 5.1643 2.00000
663 5.1778 2.00000
664 5.2387 2.00000
665 5.2412 2.00000
666 5.2488 2.00000
667 5.2641 2.00000
668 5.2847 2.00000
669 5.2958 2.00000
670 5.3126 2.00000
671 5.3370 2.00000
672 5.3439 2.00000
673 5.3738 2.00000
674 5.4010 2.00000
675 5.4060 2.00000
676 5.4094 2.00000
677 5.4129 2.00000
678 5.4265 2.00000
679 5.4293 2.00000
680 5.4418 2.00000
681 5.4520 2.00000
682 5.4526 2.00000
683 5.4622 2.00000
684 5.4866 2.00000
685 5.4913 2.00000
686 5.5257 2.00000
687 5.5482 2.00000
688 5.5632 2.00000
689 5.5885 2.00000
690 5.6113 2.00000
691 5.6285 2.00000
692 5.6450 2.00000
693 5.6612 2.00000
694 5.6702 2.00000
695 5.6798 2.00000
696 5.6912 2.00000
697 5.7456 2.00000
698 5.7578 2.00000
699 5.7715 2.00000
700 5.7967 2.00000
701 5.7996 2.00000
702 5.8249 2.00000
703 5.8483 2.00000
704 5.8592 2.00000
705 5.9068 2.00000
706 5.9515 2.00000
707 5.9623 2.00000
708 6.0264 2.00000
709 6.0495 2.00000
710 6.1003 2.00000
711 6.1276 2.00000
712 6.2016 2.00000
713 6.2359 2.00000
714 6.2717 2.00000
715 6.2846 2.00000
716 6.3371 2.00000
717 6.3530 2.00000
718 6.3637 2.00000
719 6.3761 2.00000
720 6.3869 2.00000
721 6.4098 2.00000
722 6.4161 2.00000
723 6.4240 2.00000
724 6.4491 2.00001
725 6.4704 2.00002
726 6.5042 2.00006
727 6.5440 2.00019
728 6.5656 2.00034
729 6.5878 2.00060
730 6.6015 2.00085
731 6.6095 2.00103
732 6.6185 2.00128
733 6.6278 2.00159
734 6.6540 2.00287
735 6.6675 2.00384
736 6.6690 2.00396
737 6.6707 2.00410
738 6.6733 2.00432
739 6.6762 2.00459
740 6.7335 2.01340
741 6.7895 2.03094
742 6.8084 2.03893
743 6.8115 2.04033
744 6.8306 2.04908
745 6.8417 2.05416
746 6.8706 2.06575
747 6.8967 2.07087
748 6.9280 2.06325
749 6.9536 2.03912
750 6.9779 1.99541
751 6.9876 1.97120
752 7.0042 1.91986
753 7.0340 1.79375
754 7.0707 1.57793
755 7.0804 1.51100
756 7.0919 1.42613
757 7.1084 1.29788
758 7.1277 1.13901
759 7.1376 1.05563
760 7.1572 0.89030
761 7.1627 0.84429
762 7.1683 0.79791
763 7.2045 0.51491
764 7.2211 0.39931
765 7.2312 0.33528
766 7.2651 0.15608
767 7.2920 0.05452
768 7.3067 0.01380
769 7.3192 -0.01362
770 7.3413 -0.04707
771 7.3709 -0.06802
772 7.3877 -0.07090
773 7.4027 -0.06963
774 7.4197 -0.06514
775 7.4326 -0.06031
776 7.4493 -0.05300
777 7.5035 -0.02913
778 7.5149 -0.02493
779 7.5248 -0.02162
780 7.5479 -0.01507
781 7.5668 -0.01091
782 7.5834 -0.00808
783 7.6081 -0.00499
784 7.6141 -0.00442
785 7.6264 -0.00342
786 7.6391 -0.00260
787 7.6461 -0.00222
788 7.6856 -0.00088
789 7.7238 -0.00033
790 7.7313 -0.00027
791 7.7517 -0.00015
792 7.7769 -0.00007
793 7.7850 -0.00006
794 7.8125 -0.00002
795 7.8249 -0.00002
796 7.8271 -0.00002
797 7.8326 -0.00001
798 7.8360 -0.00001
799 7.8378 -0.00001
800 7.8536 -0.00001
801 7.8605 -0.00001
802 7.8817 -0.00000
803 7.9128 -0.00000
804 7.9215 -0.00000
805 7.9316 -0.00000
806 7.9587 -0.00000
807 7.9657 -0.00000
808 7.9803 -0.00000
809 8.0036 -0.00000
810 8.0252 -0.00000
811 8.0391 -0.00000
812 8.0480 -0.00000
813 8.0546 -0.00000
814 8.0661 -0.00000
815 8.0971 -0.00000
816 8.1114 -0.00000
817 8.1169 -0.00000
818 8.1442 -0.00000
819 8.1570 -0.00000
820 8.1790 -0.00000
821 8.1889 -0.00000
822 8.1996 -0.00000
823 8.2284 -0.00000
824 8.2808 -0.00000
825 8.2999 -0.00000
826 8.3083 -0.00000
827 8.3246 -0.00000
828 8.3295 -0.00000
829 8.3355 -0.00000
830 8.3513 -0.00000
831 8.3752 -0.00000
832 8.3791 -0.00000
833 8.3827 -0.00000
834 8.3860 -0.00000
835 8.4021 -0.00000
836 8.4104 -0.00000
837 8.4328 -0.00000
838 8.4430 -0.00000
839 8.4546 -0.00000
840 8.4946 -0.00000
841 8.5130 -0.00000
842 8.5193 -0.00000
843 8.5392 -0.00000
844 8.5427 -0.00000
845 8.5644 -0.00000
846 8.5897 -0.00000
847 8.6300 -0.00000
848 8.6467 -0.00000
849 8.6530 -0.00000
850 8.6748 -0.00000
851 8.6829 -0.00000
852 8.7036 -0.00000
853 8.7461 -0.00000
854 8.7497 -0.00000
855 8.7516 -0.00000
856 8.7616 -0.00000
857 8.7647 -0.00000
858 8.7660 -0.00000
859 8.7678 -0.00000
860 8.7775 -0.00000
861 8.7853 -0.00000
862 8.7931 -0.00000
863 8.8034 -0.00000
864 8.8077 -0.00000
865 8.8155 -0.00000
866 8.8171 -0.00000
867 8.8196 -0.00000
868 8.8469 -0.00000
869 8.8558 -0.00000
870 8.8764 -0.00000
871 8.8836 -0.00000
872 8.8992 -0.00000
873 8.9058 -0.00000
874 8.9092 -0.00000
875 8.9221 -0.00000
876 8.9238 -0.00000
877 8.9288 -0.00000
878 8.9397 -0.00000
879 8.9504 -0.00000
880 8.9568 -0.00000
881 8.9607 -0.00000
882 8.9957 -0.00000
883 9.0122 -0.00000
884 9.0640 -0.00000
885 9.1133 -0.00000
886 9.1429 -0.00000
887 9.1684 -0.00000
888 9.1710 -0.00000
889 9.1792 -0.00000
890 9.2018 -0.00000
891 9.2242 -0.00000
892 9.2414 -0.00000
893 9.2482 -0.00000
894 9.2656 -0.00000
895 9.3171 -0.00000
896 9.3276 -0.00000
897 9.3415 -0.00000
898 9.3474 -0.00000
899 9.3706 -0.00000
900 9.3750 -0.00000
901 9.3982 -0.00000
902 9.4214 -0.00000
903 9.4609 -0.00000
904 9.4837 -0.00000
905 9.4859 -0.00000
906 9.4915 -0.00000
907 9.5239 -0.00000
908 9.5562 -0.00000
909 9.5604 -0.00000
910 9.5641 -0.00000
911 9.5669 -0.00000
912 9.5779 -0.00000
913 9.5855 -0.00000
914 9.5901 -0.00000
915 9.6356 -0.00000
916 9.6502 -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
-5.208 11.087 0.001 0.007 -0.000 -0.001 0.007 0.001
11.087 3.282 -0.001 -0.000 0.001 0.000 -0.016 -0.000
0.001 -0.001 -17.766 0.000 0.000 8.539 -0.000 -0.001
0.007 -0.000 0.000 -17.797 -0.000 -0.000 8.569 0.000
-0.000 0.001 0.000 -0.000 -17.766 -0.001 0.000 8.539
-0.001 0.000 8.539 -0.000 -0.001 5.964 0.000 0.000
0.007 -0.016 -0.000 8.569 0.000 0.000 5.951 -0.000
0.001 -0.000 -0.001 0.000 8.539 0.000 -0.000 5.964
0.001 -0.000 -0.001 -0.000 0.001 0.000 0.000 -0.001
0.000 -0.000 -0.001 0.001 -0.000 0.006 -0.001 0.000
-0.022 0.011 -0.001 0.008 0.000 0.000 0.002 -0.000
-0.000 0.000 -0.000 -0.001 -0.001 0.000 0.000 0.006
0.000 -0.000 -0.001 0.000 -0.001 0.001 -0.000 0.000
0.001 -0.000 -0.001 -0.000 0.001 0.000 0.000 -0.001
0.000 -0.000 -0.001 0.001 -0.000 0.006 -0.001 0.000
-0.023 0.012 -0.001 0.008 0.000 0.000 0.002 -0.000
-0.000 0.000 -0.000 -0.001 -0.001 0.000 0.000 0.006
0.000 -0.000 -0.001 0.000 -0.001 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
1.996 -0.025 -0.000 -0.003 0.000 -0.000 -0.006 0.000 -0.001 -0.000 0.029 0.001 -0.000 0.001 0.000 -0.023
-0.025 1.411 -0.000 -0.042 0.000 -0.001 0.109 0.000 -0.001 0.001 0.104 -0.001 -0.003 -0.000 -0.001 -0.143
-0.000 -0.000 2.001 -0.000 0.000 -0.021 -0.000 0.000 0.001 -0.028 0.001 -0.000 0.001 -0.001 0.004 -0.001
-0.003 -0.042 -0.000 2.001 0.000 0.000 -0.014 -0.000 -0.000 -0.001 0.007 0.001 0.000 -0.000 0.001 -0.033
0.000 0.000 0.000 0.000 2.001 0.000 -0.000 -0.021 -0.002 -0.000 -0.000 -0.028 0.001 0.001 -0.000 0.000
-0.000 -0.001 -0.021 0.000 0.000 0.061 -0.000 -0.000 -0.000 -0.098 -0.001 0.001 -0.001 0.000 0.167 0.001
-0.006 0.109 -0.000 -0.014 -0.000 -0.000 0.038 0.000 0.001 0.000 -0.085 -0.000 -0.000 -0.000 -0.001 0.145
0.000 0.000 0.000 -0.000 -0.021 -0.000 0.000 0.061 0.001 0.001 -0.000 -0.098 0.000 -0.001 -0.000 -0.000
-0.001 -0.001 0.001 -0.000 -0.002 -0.000 0.001 0.001 0.695 -0.001 -0.006 -0.001 0.001 -0.782 0.000 0.002
-0.000 0.001 -0.028 -0.001 -0.000 -0.098 0.000 0.001 -0.001 0.860 -0.000 -0.003 0.001 0.000 -0.824 0.000
0.029 0.104 0.001 0.007 -0.000 -0.001 -0.085 -0.000 -0.006 -0.000 0.758 0.000 -0.003 0.001 -0.000 -0.970
0.001 -0.001 -0.000 0.001 -0.028 0.001 -0.000 -0.098 -0.001 -0.003 0.000 0.857 -0.001 0.001 0.001 0.000
-0.000 -0.003 0.001 0.000 0.001 -0.001 -0.000 0.000 0.001 0.001 -0.003 -0.001 0.896 0.000 -0.003 0.004
0.001 -0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.001 -0.782 0.000 0.001 0.001 0.000 1.756 -0.001 -0.001
0.000 -0.001 0.004 0.001 -0.000 0.167 -0.001 -0.000 0.000 -0.824 -0.000 0.001 -0.003 -0.001 1.721 0.000
-0.023 -0.143 -0.001 -0.033 0.000 0.001 0.145 -0.000 0.002 0.000 -0.970 0.000 0.004 -0.001 0.000 1.821
-0.001 0.001 -0.000 -0.001 0.004 -0.000 0.000 0.167 0.001 0.001 0.000 -0.827 0.000 -0.001 -0.000 -0.000
0.000 0.003 -0.001 -0.000 -0.000 0.002 -0.000 0.000 0.000 -0.003 0.004 0.000 -1.153 -0.000 0.002 -0.005
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.4260: real time 0.4384
FORLOC: cpu time 0.1856: real time 0.1856
FORNL : cpu time 6.9755: real time 6.9896
STRESS: cpu time 20.8265: real time 20.8420
FORCOR: cpu time 0.3529: real time 0.3527
FORHAR: cpu time 0.1925: real time 0.1925
MIXING: cpu time 0.0616: real time 0.0616
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 548124.60744549948.01311************ -150.31099 535.57772 -502.99726
Hartree604970.55698606186.19148************ -188.38567 739.84234 -622.98425
E(xc) -7415.38973 -7414.47694 -7419.01417 -1.21358 0.13524 -0.26486
Local ************************************ 715.53878 -1409.74428 1184.15644
n-local -2457.13350 -2439.76433 -2524.33841 48.00374 -19.21747 7.26141
augment 3810.68079 3799.79412 3835.94697 -17.34370 18.34882 -11.38711
Kinetic 27779.23111 27771.99868 27770.53508 41.33608 6.60096 -6.77668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1128.2203238 1189.7036622 603.6768268 447.6246783 -128.4566718 47.0076997
in kB 710.9941591 749.7403983 380.4316309 282.0889901 -80.9522231 29.6238236
external PRESSURE = 613.7220628 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
-----------------------------------------------------------------------------------------------
0.337E+01 -.379E+01 0.647E+04 -.251E+01 0.270E+01 -.647E+04 0.254E-01 -.460E-01 -.822E+01 -.868E+00 0.112E+01 0.601E+01
0.848E+03 0.704E+03 -.585E+04 -.881E+03 -.699E+03 0.586E+04 0.116E+02 -.551E+01 0.370E+01 -.365E+00 0.138E+01 -.611E+01
-.178E+02 0.177E+02 -.759E+03 0.177E+02 -.179E+02 0.761E+03 0.573E-02 -.493E-01 0.535E-01 0.815E-01 0.261E+00 -.214E+01
0.118E+01 0.676E+01 0.492E+03 -.115E+01 -.693E+01 -.491E+03 -.581E-02 -.137E-01 0.525E-01 -.272E-01 0.150E+00 -.131E+01
-.232E+01 0.213E+01 0.173E+04 0.218E+01 -.223E+01 -.173E+04 -.551E-02 0.266E-01 0.123E+00 0.109E+00 0.945E-01 0.582E+00
0.608E+01 0.475E+02 -.201E+04 -.610E+01 -.480E+02 0.201E+04 -.272E-01 -.220E+00 -.161E-01 0.448E-01 0.789E+00 -.168E+01
-.102E+04 0.100E+04 -.547E+04 0.105E+04 -.103E+04 0.550E+04 -.761E+01 0.741E+01 -.122E+02 0.201E+01 0.180E-01 -.383E+01
0.368E+01 0.209E+01 0.544E+04 -.259E+01 -.176E+01 -.545E+04 0.723E-01 0.242E-01 0.116E+01 -.116E+01 -.372E+00 0.250E+01
0.256E+00 -.342E+00 0.420E+04 -.119E+00 0.139E+00 -.420E+04 -.138E-01 0.747E-02 -.535E+00 -.124E+00 0.209E+00 0.226E+01
0.211E+02 0.255E+03 -.452E+04 -.211E+02 -.258E+03 0.452E+04 -.371E+00 0.824E+00 0.214E+01 0.504E+00 0.193E+01 -.226E+01
-.148E+03 0.145E+03 -.334E+04 0.149E+03 -.146E+03 0.334E+04 -.263E+00 0.180E+00 0.153E-01 0.475E+00 0.474E+00 -.271E+01
0.521E+00 0.113E+01 0.296E+04 -.500E+00 -.110E+01 -.296E+04 -.182E-01 0.130E-02 0.574E-01 -.999E-02 -.312E-01 0.313E+01
0.402E+01 0.832E+01 0.646E+04 -.310E+01 -.682E+01 -.646E+04 0.387E-01 0.496E-01 -.819E+01 -.962E+00 -.151E+01 0.620E+01
0.222E+03 -.607E+03 -.568E+04 -.221E+03 0.602E+03 0.568E+04 -.111E+01 0.439E+01 0.458E+01 -.260E+00 -.609E+00 -.695E+01
-.195E+02 -.381E+00 -.732E+03 0.193E+02 0.195E+00 0.734E+03 -.220E-01 0.268E-01 0.457E-01 0.183E+00 0.195E+00 -.172E+01
0.189E+01 -.644E+01 0.492E+03 -.193E+01 0.648E+01 -.491E+03 0.107E-01 0.792E-02 0.356E-01 0.260E-01 -.460E-01 -.115E+01
-.236E+01 0.253E+00 0.173E+04 0.228E+01 -.288E+00 -.173E+04 0.392E-02 -.190E-02 0.121E+00 0.651E-01 0.333E-01 0.781E+00
0.199E+02 -.495E+02 -.202E+04 -.200E+02 0.496E+02 0.202E+04 0.100E+00 0.246E+00 -.390E-01 0.119E-01 -.337E+00 -.975E+00
-.185E+04 0.710E+03 -.510E+04 0.190E+04 -.791E+03 0.507E+04 -.117E+02 0.177E+02 0.991E+01 0.238E+01 0.137E+01 -.659E+01
0.423E+01 0.223E+01 0.544E+04 -.352E+01 -.139E+01 -.544E+04 0.305E-01 0.111E-01 0.113E+01 -.724E+00 -.824E+00 0.377E+01
0.326E+00 0.125E+01 0.419E+04 -.149E+00 -.100E+01 -.420E+04 -.853E-02 0.243E-02 -.520E+00 -.168E+00 -.255E+00 0.250E+01
0.138E+03 -.322E+03 -.468E+04 -.138E+03 0.323E+03 0.468E+04 -.227E+00 0.214E+00 0.332E+01 -.277E+00 -.998E+00 -.264E+01
-.157E+03 -.308E+02 -.323E+04 0.157E+03 0.300E+02 0.323E+04 -.622E+00 -.559E-03 -.568E+00 0.107E+01 0.135E+01 -.140E+01
0.573E+00 -.646E+00 0.296E+04 -.589E+00 0.642E+00 -.296E+04 -.961E-02 0.221E-02 0.670E-01 0.369E-01 -.144E-01 0.333E+01
0.560E+01 -.452E+01 0.646E+04 -.489E+01 0.412E+01 -.645E+04 0.143E-01 -.838E-02 -.818E+01 -.736E+00 0.381E+00 0.613E+01
0.974E+03 -.117E+04 -.607E+04 -.978E+03 0.118E+04 0.608E+04 0.333E+00 -.119E+01 0.194E+00 -.107E+01 0.986E+00 -.899E+01
-.189E+02 -.172E+02 -.762E+03 0.187E+02 0.177E+02 0.764E+03 -.208E-01 0.712E-02 0.500E-01 0.206E+00 -.468E+00 -.185E+01
0.650E+00 -.369E+00 0.481E+03 -.743E+00 0.451E+00 -.479E+03 0.761E-02 -.113E-01 -.604E-02 0.120E+00 -.943E-01 -.146E+01
-.238E+01 -.238E+01 0.173E+04 0.224E+01 0.252E+01 -.173E+04 -.203E-01 -.178E-01 0.116E+00 0.140E+00 -.123E+00 0.653E+00
-.811E-01 0.178E+01 -.209E+04 0.322E-01 -.140E+01 0.209E+04 -.124E+00 0.922E-01 0.262E+00 0.143E+00 -.425E+00 -.221E+01
-.105E+04 -.124E+04 -.513E+04 0.105E+04 0.132E+04 0.508E+04 -.624E+00 -.668E+01 0.150E+02 0.102E+01 -.312E+00 -.628E+01
0.383E+01 -.433E+01 0.544E+04 -.319E+01 0.315E+01 -.544E+04 0.286E-01 -.379E-01 0.112E+01 -.673E+00 0.120E+01 0.334E+01
0.322E+00 -.896E+00 0.419E+04 -.247E+00 0.865E+00 -.420E+04 -.542E-02 -.443E-02 -.537E+00 -.723E-01 0.375E-01 0.328E+01
-.446E+02 0.484E+02 -.511E+04 0.442E+02 -.472E+02 0.511E+04 0.162E+00 -.182E+00 0.797E+01 0.184E+00 -.960E+00 -.264E+01
-.151E+03 -.108E+03 -.342E+04 0.150E+03 0.110E+03 0.342E+04 -.430E-01 -.127E+00 -.896E+00 0.511E+00 -.184E+01 -.165E+01
0.520E+00 -.507E+00 0.296E+04 -.509E+00 0.462E+00 -.296E+04 -.402E-03 0.322E-02 0.146E-01 -.131E-02 0.362E-01 0.324E+01
0.471E+01 -.575E+01 0.646E+04 -.442E+01 0.518E+01 -.645E+04 0.274E-01 -.101E-01 -.821E+01 -.312E+00 0.584E+00 0.606E+01
0.702E+03 0.138E+04 -.596E+04 -.671E+03 -.137E+04 0.603E+04 -.249E+01 -.303E+01 -.108E+02 -.220E+01 -.753E+00 -.609E+01
0.183E+02 0.195E+02 -.760E+03 -.184E+02 -.195E+02 0.762E+03 0.309E-01 -.705E-03 0.399E-01 0.594E-01 0.477E-01 -.209E+01
0.650E+01 0.850E+01 0.505E+03 -.646E+01 -.857E+01 -.504E+03 -.511E-02 0.884E-02 0.960E-02 -.583E-01 0.338E-01 -.133E+01
0.264E+01 0.233E+01 0.173E+04 -.260E+01 -.232E+01 -.173E+04 0.191E-01 0.121E-01 0.116E+00 -.593E-01 -.631E-02 0.642E+00
0.518E+02 0.796E+02 -.191E+04 -.516E+02 -.800E+02 0.191E+04 -.652E-01 0.189E-01 0.201E+00 -.179E+00 0.369E+00 -.192E+01
0.139E+04 0.103E+04 -.518E+04 -.149E+04 -.104E+04 0.513E+04 0.110E+02 0.286E+00 0.150E+02 -.253E+01 0.107E+00 -.586E+01
-.176E+01 0.224E+01 0.544E+04 0.877E+00 -.192E+01 -.544E+04 -.121E-01 0.330E-01 0.113E+01 0.870E+00 -.357E+00 0.284E+01
0.950E+00 -.353E+00 0.419E+04 -.911E+00 0.270E+00 -.420E+04 0.639E-02 0.776E-02 -.533E+00 -.451E-01 0.904E-01 0.306E+01
0.320E+03 0.720E+03 -.392E+04 -.320E+03 -.723E+03 0.392E+04 0.844E+00 0.447E+00 0.368E+01 -.112E+01 0.460E+00 -.337E+01
0.117E+03 0.154E+03 -.341E+04 -.117E+03 -.155E+03 0.341E+04 0.223E+00 -.288E-01 -.923E+00 -.172E-01 0.532E+00 -.230E+01
0.682E+00 0.118E+01 0.296E+04 -.658E+00 -.120E+01 -.296E+04 0.101E-02 -.695E-02 0.499E-01 -.299E-01 0.297E-01 0.310E+01
0.550E+01 0.120E+02 0.645E+04 -.515E+01 -.109E+02 -.644E+04 0.452E-01 0.382E-01 -.815E+01 -.383E+00 -.116E+01 0.628E+01
-.455E+03 0.857E+03 -.333E+04 0.630E+03 -.110E+04 0.330E+04 -.321E+02 0.431E+02 0.756E+01 0.216E-01 -.377E+00 -.550E+01
0.259E+02 0.307E+01 -.721E+03 -.257E+02 -.334E+01 0.723E+03 0.234E-01 -.366E-01 0.792E-01 -.242E+00 0.242E+00 -.173E+01
0.692E+01 -.716E+01 0.508E+03 -.676E+01 0.710E+01 -.507E+03 0.280E-02 -.236E-01 0.785E-01 -.141E+00 0.487E-01 -.125E+01
0.306E+01 0.436E+00 0.173E+04 -.298E+01 -.478E+00 -.173E+04 0.150E-01 0.415E-02 0.101E+00 -.852E-01 0.542E-01 0.704E+00
0.602E+02 -.650E+02 -.186E+04 -.599E+02 0.649E+02 0.186E+04 -.190E+00 0.184E+00 -.220E+00 -.220E+00 -.424E-01 -.157E+01
-.134E+03 -.284E+04 -.512E+04 0.109E+04 0.394E+04 0.509E+04 -.587E+02 -.812E+02 0.459E+01 -.381E+00 0.187E+01 -.554E+01
-.220E+01 0.215E+01 0.543E+04 0.148E+01 -.158E+01 -.544E+04 -.111E-01 0.283E-02 0.109E+01 0.715E+00 -.541E+00 0.390E+01
0.975E+00 0.135E+01 0.419E+04 -.968E+00 -.122E+01 -.419E+04 0.176E-01 0.877E-02 -.577E+00 -.143E-02 -.116E+00 0.340E+01
0.918E+03 -.113E+04 -.287E+04 -.102E+04 0.128E+04 0.269E+04 0.157E+02 -.232E+02 0.329E+02 -.127E+01 0.497E+00 -.447E+01
0.257E+03 0.375E+02 -.310E+04 -.258E+03 -.392E+02 0.310E+04 0.669E+00 0.145E+00 -.170E+00 -.112E+01 0.886E+00 -.142E+01
0.675E+00 -.637E+00 0.296E+04 -.642E+00 0.663E+00 -.296E+04 -.106E-02 0.874E-03 0.558E-01 -.290E-01 -.265E-01 0.323E+01
0.615E+01 -.625E+01 0.644E+04 -.610E+01 0.569E+01 -.643E+04 0.332E-01 -.397E-01 -.812E+01 -.743E-01 0.568E+00 0.685E+01
0.624E+03 -.210E+03 -.565E+04 -.619E+03 0.208E+03 0.565E+04 -.393E+01 0.182E+01 0.379E+01 -.612E+00 0.382E-01 -.554E+01
0.228E+02 -.224E+02 -.755E+03 -.229E+02 0.228E+02 0.757E+03 0.302E-01 0.404E-01 0.107E+00 -.719E-02 -.302E+00 -.184E+01
0.644E+01 -.140E+01 0.492E+03 -.631E+01 0.148E+01 -.491E+03 -.570E-02 0.381E-02 0.537E-01 -.119E+00 -.817E-01 -.132E+01
0.290E+01 -.275E+01 0.173E+04 -.284E+01 0.280E+01 -.173E+04 0.552E-02 -.445E-02 0.127E+00 -.607E-01 -.462E-01 0.736E+00
0.489E+02 -.156E+02 -.201E+04 -.487E+02 0.161E+02 0.202E+04 -.201E+00 -.935E-01 0.204E-01 0.248E-01 -.329E+00 -.210E+01
-.122E+03 0.224E+03 -.588E+04 0.109E+03 -.213E+03 0.591E+04 0.476E+01 -.476E+01 -.457E+01 0.170E+01 -.176E+01 -.387E+01
-.200E+01 -.439E+01 0.544E+04 0.131E+01 0.350E+01 -.544E+04 0.373E-02 -.156E-01 0.112E+01 0.661E+00 0.904E+00 0.336E+01
0.931E+00 -.968E+00 0.419E+04 -.100E+01 0.954E+00 -.419E+04 0.241E-01 -.198E-01 -.585E+00 0.400E-01 0.268E-01 0.372E+01
0.327E+03 -.114E+03 -.467E+04 -.327E+03 0.115E+03 0.467E+04 -.943E-01 -.689E-01 0.327E+01 -.898E-01 -.500E+00 -.289E+01
0.186E+03 -.186E+03 -.339E+04 -.187E+03 0.189E+03 0.339E+04 0.664E+00 -.602E+00 -.372E+00 -.477E+00 -.144E+01 -.180E+01
0.692E+00 -.530E+00 0.296E+04 -.629E+00 0.534E+00 -.296E+04 0.531E-02 0.684E-02 0.724E-01 -.450E-01 -.704E-02 0.322E+01
-.810E+01 -.415E+01 0.646E+04 0.692E+01 0.339E+01 -.646E+04 -.483E-01 -.233E-01 -.818E+01 0.119E+01 0.796E+00 0.597E+01
-.962E+03 0.954E+03 -.661E+04 0.997E+03 -.990E+03 0.665E+04 -.108E+02 0.108E+02 -.188E+01 0.808E+00 -.400E+00 -.583E+01
-.602E+00 0.201E+02 -.731E+03 0.718E+00 -.201E+02 0.733E+03 -.196E-01 0.296E-01 0.656E-01 -.139E+00 0.577E-01 -.204E+01
-.768E+01 0.721E+01 0.503E+03 0.761E+01 -.733E+01 -.502E+03 0.648E-02 -.210E-01 0.523E-01 0.954E-01 0.128E+00 -.131E+01
-.352E+00 0.231E+01 0.173E+04 0.418E+00 -.236E+01 -.173E+04 -.910E-02 -.113E-01 0.134E+00 -.585E-01 0.594E-01 0.641E+00
-.573E+02 0.537E+02 -.192E+04 0.572E+02 -.542E+02 0.192E+04 0.107E+00 -.139E+00 -.218E+00 0.148E+00 0.536E+00 -.215E+01
-.753E+03 0.183E+04 -.514E+04 0.841E+03 -.188E+04 0.511E+04 -.185E+02 0.121E+02 0.934E+01 -.712E+00 -.966E+00 -.605E+01
-.194E+01 0.191E+01 0.544E+04 0.171E+01 -.161E+01 -.545E+04 -.439E-01 0.999E-02 0.117E+01 0.299E+00 -.317E+00 0.162E+01
-.120E+01 -.359E+00 0.419E+04 0.103E+01 0.172E+00 -.420E+04 0.389E-02 0.608E-02 -.521E+00 0.171E+00 0.170E+00 0.245E+01
-.156E+03 0.127E+03 -.368E+04 0.138E+03 -.111E+03 0.365E+04 0.667E+01 -.700E+01 0.161E+02 0.338E+00 0.149E+01 -.421E+01
0.250E+02 0.161E+03 -.321E+04 -.252E+02 -.163E+03 0.322E+04 0.586E-02 0.522E+00 -.514E+00 -.451E+00 -.850E-01 -.283E+01
-.120E+01 0.113E+01 0.296E+04 0.116E+01 -.112E+01 -.296E+04 -.377E-02 -.462E-02 0.639E-01 0.408E-01 0.605E-03 0.296E+01
-.954E+01 0.947E+01 0.645E+04 0.824E+01 -.824E+01 -.645E+04 -.772E-01 0.543E-01 -.815E+01 0.134E+01 -.126E+01 0.606E+01
-.144E+04 -.704E+03 -.592E+04 0.143E+04 0.679E+03 0.598E+04 0.235E+01 0.168E+01 -.103E+02 0.182E+01 0.139E+01 -.671E+01
-.653E+01 0.464E+01 -.686E+03 0.645E+01 -.474E+01 0.688E+03 0.212E-01 -.245E-01 0.637E-01 0.540E-01 0.132E+00 -.186E+01
-.873E+01 -.653E+01 0.504E+03 0.868E+01 0.663E+01 -.503E+03 -.156E-01 0.203E-01 0.227E-01 0.107E+00 -.107E+00 -.126E+01
-.735E+00 0.526E+00 0.173E+04 0.702E+00 -.535E+00 -.173E+04 0.724E-03 -.190E-02 0.115E+00 0.202E-01 0.255E-01 0.657E+00
-.793E+02 -.521E+02 -.192E+04 0.791E+02 0.522E+02 0.192E+04 -.117E-01 0.391E-01 0.213E+00 0.222E+00 -.179E+00 -.137E+01
0.228E+03 -.237E+03 -.666E+04 -.199E+03 0.212E+03 0.677E+04 -.282E+01 0.189E+01 -.162E+02 -.664E+00 0.914E+00 -.648E+01
-.196E+01 0.201E+01 0.544E+04 0.204E+01 -.957E+00 -.544E+04 -.408E-01 0.296E-01 0.116E+01 -.391E-02 -.105E+01 0.297E+01
-.127E+01 0.123E+01 0.419E+04 0.112E+01 -.109E+01 -.420E+04 -.303E-01 0.264E-01 -.571E+00 0.163E+00 -.168E+00 0.276E+01
-.656E+03 -.300E+03 -.396E+04 0.656E+03 0.300E+03 0.396E+04 -.103E+00 -.707E+00 0.381E+01 0.121E+01 -.144E-01 -.350E+01
-.122E+03 0.928E+02 -.277E+04 0.123E+03 -.941E+02 0.277E+04 -.517E+00 0.305E+00 0.117E+01 0.128E+00 0.791E+00 -.246E+01
-.124E+01 -.630E+00 0.296E+04 0.123E+01 0.672E+00 -.296E+04 0.767E-02 0.569E-02 0.465E-01 -.341E-02 -.456E-01 0.317E+01
-.117E+02 -.533E+01 0.645E+04 0.110E+02 0.485E+01 -.644E+04 -.330E-01 -.300E-01 -.815E+01 0.816E+00 0.471E+00 0.630E+01
-.720E+03 -.942E+03 -.583E+04 0.714E+03 0.988E+03 0.583E+04 0.561E+01 -.140E+02 0.320E+01 -.161E+00 -.473E+00 -.546E+01
-.402E+01 -.246E+02 -.722E+03 0.422E+01 0.248E+02 0.724E+03 0.314E-01 -.339E-01 0.545E-01 -.193E+00 -.185E+00 -.183E+01
-.700E+01 -.673E+00 0.492E+03 0.705E+01 0.705E+00 -.490E+03 0.539E-02 -.730E-02 0.774E-01 -.751E-02 -.192E-01 -.143E+01
-.553E+00 -.280E+01 0.173E+04 0.607E+00 0.290E+01 -.173E+04 0.756E-02 -.951E-02 0.102E+00 -.789E-01 -.923E-01 0.634E+00
-.486E+02 -.209E+01 -.201E+04 0.486E+02 0.238E+01 0.201E+04 0.288E+00 0.105E+00 -.602E-01 -.177E+00 -.357E+00 -.212E+01
0.287E+04 0.242E+02 -.543E+04 -.397E+04 -.964E+03 0.556E+04 0.873E+02 0.559E+02 -.150E+02 -.318E+01 -.796E-03 -.558E+01
-.182E+01 -.387E+01 0.544E+04 0.188E+01 0.257E+01 -.545E+04 -.273E-01 -.522E-01 0.115E+01 0.140E-02 0.135E+01 0.259E+01
-.129E+01 -.948E+00 0.419E+04 0.125E+01 0.921E+00 -.419E+04 -.951E-02 -.454E-02 -.561E+00 0.322E-01 0.458E-02 0.327E+01
-.268E+03 -.982E+01 -.449E+04 0.268E+03 0.106E+02 0.449E+04 -.793E+00 0.448E+00 0.213E+01 -.103E+00 -.120E+01 -.315E+01
-.395E+02 -.235E+03 -.312E+04 0.406E+02 0.237E+03 0.312E+04 -.425E+00 -.610E+00 -.274E-01 -.236E-01 -.771E+00 -.223E+01
-.118E+01 -.473E+00 0.296E+04 0.114E+01 0.446E+00 -.296E+04 -.144E-01 0.118E-01 0.280E-01 0.492E-01 0.435E-01 0.305E+01
0.985E+02 -.921E+02 -.133E+03 -.991E+02 0.925E+02 0.133E+03 0.965E+00 -.945E+00 -.173E+01 -.160E+00 0.341E+00 0.123E+01
-----------------------------------------------------------------------------------------------
0.815E+01 -.141E+02 0.437E+02 0.544E-11 0.568E-12 -.472E-11 -.493E+01 0.106E+02 0.118E+02 -.305E+01 0.335E+01 -.550E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77586 0.79015 5.77318 0.013604 -0.015008 0.947795
2.65299 2.44824 22.54917 -21.687992 1.165168 3.935242
0.77586 0.79015 15.16994 -0.053214 0.051853 0.065101
2.34197 2.35626 13.60383 -0.011642 -0.034710 -0.045602
0.77586 0.79015 12.03772 -0.031829 0.018739 0.038159
2.34197 2.35626 16.73605 -0.004281 -0.018073 -0.064977
9.28846 1.65943 21.31418 16.602137 -16.574197 17.363569
2.34197 2.35626 7.33938 0.000174 -0.011925 -1.328738
0.77586 0.79015 8.90551 -0.002715 0.013450 -0.029654
2.34197 2.35626 19.86826 0.132296 0.432464 0.167864
0.77586 0.79015 18.30216 0.745820 -0.725753 0.354855
2.34197 2.35626 10.47161 -0.008841 -0.006767 -0.109666
0.77586 3.92237 5.77318 -0.006032 0.038220 0.944528
2.32531 5.08721 22.80113 0.265571 -0.955550 -1.892595
0.77586 3.92237 15.16994 -0.008049 0.037530 0.163275
2.34197 5.48848 13.60383 -0.005558 -0.001790 -0.069316
0.77586 3.92237 12.03772 -0.016607 -0.002820 0.174954
2.34197 5.48848 16.73605 -0.020596 0.012378 -0.059642
8.80308 3.64631 22.43818 38.366287 -61.780903 -26.638602
2.34197 5.48848 7.33938 0.010298 0.025581 -1.367673
0.77586 3.92237 8.90551 -0.001233 -0.009283 -0.014933
2.34197 5.48848 19.86826 -0.339497 -0.122683 1.563631
0.77586 3.92237 18.30216 0.643112 0.599612 -0.165676
2.34197 5.48848 10.47161 0.009731 -0.014447 -0.110948
0.77586 7.05459 5.77318 -0.012184 -0.021481 0.945694
5.40489 5.92641 24.46511 -5.003025 7.154557 9.462575
0.77586 7.05459 15.16994 -0.077289 -0.018227 0.188335
2.34197 8.62070 13.60383 0.031882 -0.023391 0.015735
0.77586 7.05459 12.03772 -0.025937 0.000092 0.158319
2.34197 8.62070 16.73605 -0.031564 0.056043 0.205392
8.49460 6.53828 22.23127 5.861629 75.855796 -41.559540
2.34197 8.62070 7.33938 -0.003338 -0.014166 -1.354112
0.77586 7.05459 8.90551 -0.004393 0.002956 -0.009391
2.34197 8.62070 19.86826 -0.072971 0.104344 -0.629343
0.77586 7.05459 18.30216 0.253716 0.166901 0.968096
2.34197 8.62070 10.47161 0.007608 -0.004844 -0.111739
3.90808 0.79015 5.77318 0.010591 0.009964 0.931199
5.83744 2.47580 22.72977 26.809460 9.116851 51.720842
3.90808 0.79015 15.16994 0.018385 0.070648 0.177958
5.47419 2.35626 13.60383 -0.028126 -0.028984 -0.155617
3.90808 0.79015 12.03772 -0.005914 0.009922 0.158691
5.47419 2.35626 16.73605 0.001079 -0.054920 -0.064319
4.44834 2.44933 22.25065 -96.328797 -5.237330 -42.396698
5.47419 2.35626 7.33938 -0.021602 -0.009948 -1.328014
3.90808 0.79015 8.90551 -0.002246 0.016427 -0.013382
5.47419 2.35626 19.86826 -0.059679 -2.778046 -3.092888
3.90808 0.79015 18.30216 -0.210747 -0.383716 0.949089
5.47419 2.35626 10.47161 -0.006604 0.002537 -0.115776
3.90808 3.92237 5.77318 0.011225 -0.000849 0.926159
6.05026 4.65794 20.77793 143.596159 -199.686711 -30.879625
3.90808 3.92237 15.16994 -0.040384 -0.055460 0.174443
5.47419 5.48848 13.60383 0.027696 -0.038088 -0.099949
3.90808 3.92237 12.03772 0.007120 0.016812 0.129602
5.47419 5.48848 16.73605 -0.109709 0.038873 0.064814
5.99288 5.63717 21.99183 900.970205 1016.504419 -31.618089
5.47419 5.48848 7.33938 -0.019316 0.026061 -1.365460
3.90808 3.92237 8.90551 0.022248 0.014630 -0.041500
5.47419 5.48848 19.86826 -85.813756 124.764103 -148.783387
3.90808 3.92237 18.30216 -0.902719 -0.758349 -0.514838
5.47419 5.48848 10.47161 0.000843 0.001891 -0.120064
3.90808 7.05459 5.77318 0.006408 -0.030036 0.885212
5.89639 8.67125 22.79513 0.448673 -0.432198 -1.458906
3.90808 7.05459 15.16994 -0.060157 0.083116 -0.012045
5.47419 8.62070 13.60383 0.006842 0.001822 -0.091687
3.90808 7.05459 12.03772 0.000087 0.004359 0.080831
5.47419 8.62070 16.73605 -0.013447 0.014342 -0.044916
7.00937 3.87277 25.53754 -5.840988 4.923887 20.909808
5.47419 8.62070 7.33938 -0.027967 -0.000551 -1.338032
3.90808 7.05459 8.90551 -0.009927 -0.006196 -0.060697
5.47419 8.62070 19.86826 0.249824 0.487563 1.364363
3.90808 7.05459 18.30216 -0.923960 0.872780 -0.027313
5.47419 8.62070 10.47161 0.022080 0.004916 -0.091423
7.04030 0.79015 5.77318 -0.042918 0.010834 0.941350
7.45957 3.50698 23.82713 24.305149 -25.221815 31.520673
7.04030 0.79015 15.16994 -0.044124 0.039461 0.196915
8.60641 2.35626 13.60383 0.029189 -0.017985 -0.057547
7.04030 0.79015 12.03772 -0.004011 0.001333 0.153568
8.60641 2.35626 16.73605 0.138764 -0.121690 -0.048540
7.30983 2.12927 22.44140 68.511730 -40.007341 -26.050323
8.60641 2.35626 7.33938 0.023967 -0.007462 -1.329498
7.04030 0.79015 8.90551 0.007845 -0.009721 -0.014122
8.60641 2.35626 19.86826 -10.155933 10.318205 -21.290142
7.04030 0.79015 18.30216 -0.636627 -0.715353 -0.140154
8.60641 2.35626 10.47161 -0.003641 0.006838 -0.094834
7.04030 3.92237 5.77318 -0.029342 0.023472 0.923165
8.46652 5.13768 22.73963 -5.677770 -21.885720 47.990673
7.04030 3.92237 15.16994 -0.012097 0.008921 0.154720
8.60641 5.48848 13.60383 0.048738 0.013366 -0.154258
7.04030 3.92237 12.03772 -0.014045 0.014843 0.179198
8.60641 5.48848 16.73605 0.069640 -0.025432 -0.081846
6.35390 4.65536 23.23110 25.738986 -22.226569 83.104852
8.60641 5.48848 7.33938 0.034738 0.032004 -1.348808
7.04030 3.92237 8.90551 -0.023032 0.000366 -0.070719
8.60641 5.48848 19.86826 1.181361 -0.406538 -2.719481
7.04030 3.92237 18.30216 0.311074 -0.237301 -1.482622
8.60641 5.48848 10.47161 -0.006420 0.003581 -0.124607
7.04030 7.05459 5.77318 0.013657 -0.034431 0.905782
8.45616 8.25758 22.47875 -1.501175 30.884407 5.416032
7.04030 7.05459 15.16994 0.036954 0.040760 0.227198
8.60641 8.62070 13.60383 0.048582 0.006831 -0.054309
7.04030 7.05459 12.03772 -0.018053 -0.000691 0.140701
8.60641 8.62070 16.73605 0.081870 0.046102 -0.160899
5.30902 4.95424 22.03452 -1020.090354 -883.762491 108.947067
8.60641 8.62070 7.33938 0.029729 0.000103 -1.338082
7.04030 7.05459 8.90551 -0.022344 -0.026194 -0.043191
8.60641 8.62070 19.86826 -0.471687 -0.012097 -0.315809
7.04030 7.05459 18.30216 0.630712 0.601244 -0.132519
8.60641 8.62070 10.47161 -0.007810 0.029254 -0.115891
4.45814 6.54602 28.78456 0.220741 -0.227307 -0.493054
-----------------------------------------------------------------------------------
total drift: 0.173468 -0.100382 0.427591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -563.5773012596 eV
energy without entropy= -563.4542974006 energy(sigma->0) = -563.53629997
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2760: real time 0.2759
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7680.7460: real time 7684.9026
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 2.142 5.871 3.385 11.398
2 2.151 5.920 3.954 12.025
3 2.174 5.996 3.351 11.521
4 2.174 5.996 3.355 11.525
5 2.174 5.998 3.334 11.506
6 2.173 5.994 3.359 11.526
7 2.176 6.010 4.289 12.476
8 2.173 5.988 3.340 11.500
9 2.172 5.994 3.363 11.530
10 2.151 5.929 3.365 11.446
11 2.171 5.985 3.392 11.549
12 2.173 5.996 3.357 11.526
13 2.143 5.871 3.396 11.409
14 2.110 5.815 3.352 11.277
15 2.173 5.996 3.352 11.521
16 2.174 5.996 3.352 11.523
17 2.174 5.997 3.340 11.510
18 2.174 5.993 3.354 11.521
19 2.260 6.212 4.968 13.440
20 2.173 5.988 3.336 11.497
21 2.172 5.994 3.367 11.532
22 2.146 5.910 3.292 11.348
23 2.174 5.981 3.387 11.542
24 2.173 5.997 3.356 11.525
25 2.142 5.871 3.397 11.411
26 2.143 5.872 3.768 11.783
27 2.173 5.995 3.355 11.524
28 2.174 5.997 3.354 11.525
29 2.174 5.997 3.337 11.508
30 2.172 5.994 3.365 11.531
31 2.256 6.283 5.209 13.748
32 2.173 5.987 3.337 11.498
33 2.172 5.994 3.365 11.531
34 2.136 5.885 3.347 11.369
35 2.176 5.983 3.370 11.529
36 2.173 5.997 3.355 11.525
37 2.142 5.871 3.385 11.398
38 2.350 6.471 5.728 14.549
39 2.173 5.996 3.356 11.524
40 2.174 5.996 3.357 11.527
41 2.174 5.997 3.338 11.509
42 2.174 5.992 3.361 11.527
43 2.261 6.270 5.126 13.657
44 2.173 5.987 3.338 11.499
45 2.172 5.994 3.366 11.532
46 2.163 5.935 3.503 11.600
47 2.175 5.983 3.372 11.531
48 2.173 5.996 3.358 11.526
49 2.142 5.872 3.376 11.391
50 2.470 6.766 6.217 15.453
51 2.173 5.996 3.354 11.523
52 2.173 5.997 3.357 11.527
53 2.174 5.997 3.339 11.510
54 2.177 5.996 3.359 11.531
55 2.686 6.788 6.953 16.427
56 2.173 5.987 3.336 11.497
57 2.172 5.995 3.363 11.530
58 2.325 6.323 5.064 13.712
59 2.172 5.980 3.398 11.550
60 2.173 5.996 3.357 11.526
61 2.142 5.873 3.390 11.405
62 2.114 5.823 3.376 11.313
63 2.174 5.996 3.351 11.521
64 2.174 5.996 3.355 11.525
65 2.174 5.997 3.336 11.508
66 2.174 5.992 3.354 11.520
67 2.148 5.880 4.119 12.147
68 2.173 5.988 3.338 11.499
69 2.172 5.995 3.363 11.530
70 2.146 5.908 3.324 11.378
71 2.174 5.981 3.385 11.540
72 2.173 5.997 3.356 11.525
73 2.142 5.871 3.383 11.396
74 2.273 6.234 5.441 13.949
75 2.173 5.996 3.352 11.521
76 2.173 5.996 3.355 11.525
77 2.174 5.997 3.340 11.510
78 2.177 5.994 3.361 11.532
79 2.266 6.223 4.985 13.473
80 2.173 5.987 3.342 11.502
81 2.172 5.994 3.366 11.532
82 2.175 6.048 4.103 12.326
83 2.175 5.981 3.388 11.543
84 2.173 5.996 3.357 11.526
85 2.142 5.871 3.374 11.388
86 2.340 6.439 5.681 14.459
87 2.174 5.996 3.351 11.521
88 2.174 5.996 3.355 11.525
89 2.174 5.997 3.340 11.511
90 2.173 5.992 3.360 11.525
91 2.379 6.449 5.747 14.575
92 2.173 5.987 3.337 11.498
93 2.172 5.995 3.363 11.530
94 2.155 5.929 3.459 11.544
95 2.169 5.985 3.426 11.580
96 2.173 5.996 3.357 11.526
97 2.142 5.872 3.379 11.393
98 2.167 5.962 4.117 12.247
99 2.173 5.996 3.354 11.523
100 2.174 5.996 3.360 11.530
101 2.174 5.997 3.339 11.510
102 2.173 5.994 3.360 11.527
103 2.709 6.853 7.044 16.606
104 2.173 5.987 3.339 11.499
105 2.172 5.995 3.365 11.531
106 2.154 5.930 3.396 11.480
107 2.172 5.981 3.387 11.540
108 2.173 5.996 3.357 11.526
109 1.196 0.796 9.851 11.844
--------------------------------------------------
tot 237.76 651.19 404.94 1293.89
total amount of memory used by VASP MPI-rank0 435989. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22836. 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): 7885.609
User time (sec): 6711.123
System time (sec): 1174.486
Elapsed time (sec): 7908.635
Maximum memory used (kb): 906324.
Average memory used (kb): 0.
Minor page faults: 1116327
Major page faults: 0
Voluntary context switches: 101173