vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 10:17:37
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 32 2.71 80 2.71 8 2.71
2 0.291 0.269 0.808- 38 2.42 55 2.64 14 2.92 19 2.96 43 3.11
3 0.083 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.250 0.250 0.473- 17 2.71 53 2.71 41 2.71 5 2.71 51 2.71 15 2.71 39 2.71 3 2.71
5 0.083 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.250 0.250 0.581- 15 2.71 51 2.71 39 2.71 3 2.71 23 2.71 59 2.71 11 2.71 47 2.71
7 0.086 0.081 0.748- 26 2.42 34 2.73 106 2.76 10 2.76 82 2.80 74 2.95 43 3.08 31 3.09
8 0.250 0.250 0.255- 21 2.71 57 2.71 45 2.71 9 2.71 49 2.71 13 2.71 37 2.71 1 2.71
9 0.083 0.084 0.310- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.250 0.250 0.690- 23 2.71 59 2.71 47 2.71 11 2.71 55 2.75 7 2.76 19 2.85 43 3.06
11 0.083 0.084 0.636- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.250 0.250 0.364- 21 2.71 57 2.71 45 2.71 9 2.71 53 2.71 17 2.71 41 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.258 0.576 0.798- 109 2.44 31 2.50 19 2.58 55 2.75 2 2.92 50 3.04 22 3.10
15 0.083 0.417 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.250 0.584 0.473- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.083 0.417 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.250 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.082 0.423 0.751- 14 2.58 74 2.64 94 2.78 22 2.79 86 2.84 82 2.84 10 2.85 2 2.96
20 0.250 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.083 0.417 0.310- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.250 0.584 0.690- 31 2.51 23 2.71 59 2.71 35 2.71 71 2.71 19 2.79 55 2.83 14 3.10
23 0.083 0.417 0.636- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.250 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.257 0.910 0.777- 43 2.00 31 2.00 7 2.42 34 2.50
27 0.083 0.750 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.250 0.917 0.473- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.083 0.750 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.250 0.917 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.142 0.757 0.747- 26 2.00 34 2.43 14 2.50 22 2.51 86 2.96 106 3.06 7 3.09 98 3.11
32 0.250 0.917 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.083 0.750 0.310- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.250 0.917 0.690- 43 2.43 31 2.43 26 2.50 11 2.71 47 2.71 35 2.71 71 2.71 7 2.73
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.250 0.917 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.548 0.244 0.805- 2 2.42 55 2.59 91 2.77 79 2.84 43 2.96
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.583 0.250 0.473- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.583 0.250 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.410 0.025 0.746- 26 2.00 34 2.43 62 2.50 70 2.51 38 2.96 10 3.06 7 3.08 2 3.11
44 0.583 0.250 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.310- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.583 0.250 0.690- 55 2.57 59 2.71 47 2.71 95 2.71 83 2.71 79 2.78 91 3.07
47 0.416 0.084 0.636- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
48 0.583 0.250 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.417 0.201- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.578 0.588 0.784- 109 1.35 91 2.20 55 2.45 103 2.46 58 2.70 14 3.04 62 3.05
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 0.473- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 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 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.433 0.409 0.744- 50 2.45 46 2.57 38 2.59 2 2.64 58 2.66 10 2.75 14 2.75 22 2.83
91 2.93 59 3.11 109 3.19
56 0.583 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.417 0.310- 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- 103 2.66 55 2.66 50 2.70 59 2.71 95 2.71 71 2.71 107 2.71 91 2.95
59 0.416 0.417 0.636- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
55 3.11
60 0.583 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.591 0.910 0.798- 109 2.46 43 2.50 79 2.57 103 2.75 98 2.91 50 3.05 70 3.10
63 0.416 0.750 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.583 0.917 0.473- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.750 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.583 0.917 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.580 0.584 0.066-
68 0.583 0.917 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.750 0.310- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.583 0.917 0.690- 43 2.51 47 2.71 83 2.71 71 2.71 107 2.71 79 2.79 103 2.83 62 3.10
71 0.416 0.750 0.636- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.583 0.917 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.750 0.084 0.201- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.892 0.274 0.797- 91 2.27 79 2.64 19 2.64 7 2.95 82 3.10
75 0.750 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.250 0.473- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.750 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.250 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.743 0.085 0.751- 62 2.57 74 2.64 46 2.78 70 2.79 82 2.84 38 2.84 106 2.85 98 2.95
80 0.916 0.250 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.750 0.084 0.310- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.250 0.690- 23 2.71 11 2.71 95 2.71 83 2.71 7 2.80 79 2.84 19 2.84 74 3.10
83 0.750 0.084 0.636- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.250 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.750 0.417 0.201- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.923 0.619 0.805- 98 2.43 103 2.59 91 2.76 19 2.84 31 2.96
87 0.750 0.417 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.473- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.750 0.417 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.738 0.429 0.764- 50 2.20 74 2.27 86 2.76 38 2.77 103 2.93 55 2.93 58 2.95 94 3.06
46 3.07
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.750 0.417 0.310- 60 2.71 96 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- 103 2.57 23 2.71 95 2.71 35 2.71 107 2.71 19 2.78 91 3.06
95 0.750 0.417 0.636- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.750 0.750 0.201- 68 2.71 104 2.71 92 2.71 56 2.71
98 0.897 0.875 0.808- 86 2.43 103 2.64 62 2.91 79 2.95 31 3.11
99 0.750 0.750 0.527- 66 2.71 102 2.71 90 2.71 54 2.71 100 2.71 64 2.71 88 2.71 52 2.71
100 0.916 0.917 0.473- 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 0.750 0.750 0.418- 64 2.71 100 2.71 88 2.71 52 2.71 72 2.71 108 2.71 60 2.71 96 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 0.757 0.734 0.744- 50 2.46 94 2.57 86 2.59 98 2.64 58 2.66 106 2.75 62 2.75 70 2.83
91 2.93 107 3.11 109 3.20
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 0.750 0.750 0.310- 72 2.71 108 2.71 96 2.71 60 2.71 104 2.71 68 2.71 92 2.71 56 2.71
106 0.916 0.917 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 103 2.75 7 2.76 79 2.85 31 3.06
107 0.750 0.750 0.636- 70 2.71 106 2.71 94 2.71 58 2.71 102 2.71 66 2.71 90 2.71 54 2.71
103 3.11
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 0.496 0.669 0.812- 50 1.35 14 2.44 62 2.46 55 3.19 103 3.20
-----------------------------------------------------------------------------
| |
| 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)
0.083046250 0.083616580 0.200716290
0.291384550 0.268596480 0.808220370
0.083046250 0.083616580 0.527068540
0.249712920 0.250283250 0.472677120
0.083046250 0.083616580 0.418285710
0.249712920 0.250283250 0.581459950
0.086097830 0.080529900 0.747592380
0.249712920 0.250283250 0.255110830
0.083046250 0.083616580 0.309502880
0.249712920 0.250283250 0.690242780
0.083046250 0.083616580 0.635851370
0.249712920 0.250283250 0.363894290
0.083046250 0.416949920 0.200716290
0.257688560 0.576049850 0.797931850
0.083046250 0.416949920 0.527068540
0.249712920 0.583616580 0.472677120
0.083046250 0.416949920 0.418285710
0.249712920 0.583616580 0.581459950
0.082111860 0.423385730 0.750625050
0.249712920 0.583616580 0.255110830
0.083046250 0.416949920 0.309502880
0.249712920 0.583616580 0.690242780
0.083046250 0.416949920 0.635851370
0.249712920 0.583616580 0.363894290
0.083046250 0.750283250 0.200716290
0.256788870 0.909932590 0.776966950
0.083046250 0.750283250 0.527068540
0.249712920 0.916949920 0.472677120
0.083046250 0.750283250 0.418285710
0.249712920 0.916949920 0.581459950
0.141733930 0.756904780 0.746562890
0.249712920 0.916949920 0.255110830
0.083046250 0.750283250 0.309502880
0.249712920 0.916949920 0.690242780
0.083046250 0.750283250 0.635851370
0.249712920 0.916949920 0.363894290
0.416379590 0.083616580 0.200716290
0.547707270 0.243841490 0.805125400
0.416379590 0.083616580 0.527068540
0.583046250 0.250283250 0.472677120
0.416379590 0.083616580 0.418285710
0.583046250 0.250283250 0.581459950
0.409540240 0.024949790 0.746415790
0.583046250 0.250283250 0.255110830
0.416379590 0.083616580 0.309502880
0.583046250 0.250283250 0.690242780
0.416379590 0.083616580 0.635851370
0.583046250 0.250283250 0.363894290
0.416379590 0.416949920 0.200716290
0.577964940 0.588309940 0.783877790
0.416379590 0.416949920 0.527068540
0.583046250 0.583616580 0.472677120
0.416379590 0.416949920 0.418285710
0.583046250 0.583616580 0.581459950
0.432607980 0.409462560 0.743808200
0.583046250 0.583616580 0.255110830
0.416379590 0.416949920 0.309502880
0.583046250 0.583616580 0.690242780
0.416379590 0.416949920 0.635851370
0.583046250 0.583616580 0.363894290
0.416379590 0.750283250 0.200716290
0.591052510 0.909563550 0.797707760
0.416379590 0.750283250 0.527068540
0.583046250 0.916949920 0.472677120
0.416379590 0.750283250 0.418285710
0.583046250 0.916949920 0.581459950
0.579678130 0.583715420 0.066179930
0.583046250 0.916949920 0.255110830
0.416379590 0.750283250 0.309502880
0.583046250 0.916949920 0.690242780
0.416379590 0.750283250 0.635851370
0.583046250 0.916949920 0.363894290
0.749712920 0.083616580 0.200716290
0.892451060 0.274183500 0.797389880
0.749712920 0.083616580 0.527068540
0.916379590 0.250283250 0.472677120
0.749712920 0.083616580 0.418285710
0.916379590 0.250283250 0.581459950
0.743457550 0.084722920 0.750559830
0.916379590 0.250283250 0.255110830
0.749712920 0.083616580 0.309502880
0.916379590 0.250283250 0.690242780
0.749712920 0.083616580 0.635851370
0.916379590 0.250283250 0.363894290
0.749712920 0.416949920 0.200716290
0.922927180 0.618528440 0.805061160
0.749712920 0.416949920 0.527068540
0.916379590 0.583616580 0.472677120
0.749712920 0.416949920 0.418285710
0.916379590 0.583616580 0.581459950
0.738198530 0.428873830 0.763609430
0.916379590 0.583616580 0.255110830
0.749712920 0.416949920 0.309502880
0.916379590 0.583616580 0.690242780
0.749712920 0.416949920 0.635851370
0.916379590 0.583616580 0.363894290
0.749712920 0.750283250 0.200716290
0.897420140 0.875333640 0.808315730
0.749712920 0.750283250 0.527068540
0.916379590 0.916949920 0.472677120
0.749712920 0.750283250 0.418285710
0.916379590 0.916949920 0.581459950
0.757285670 0.733887410 0.743784300
0.916379590 0.916949920 0.255110830
0.749712920 0.750283250 0.309502880
0.916379590 0.916949920 0.690242780
0.749712920 0.750283250 0.635851370
0.916379590 0.916949920 0.363894290
0.496428480 0.669269070 0.812259270
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)
0.08304625 0.08361658 0.20071629
0.29138455 0.26859648 0.80822037
0.08304625 0.08361658 0.52706854
0.24971292 0.25028325 0.47267712
0.08304625 0.08361658 0.41828571
0.24971292 0.25028325 0.58145995
0.08609783 0.08052990 0.74759238
0.24971292 0.25028325 0.25511083
0.08304625 0.08361658 0.30950288
0.24971292 0.25028325 0.69024278
0.08304625 0.08361658 0.63585137
0.24971292 0.25028325 0.36389429
0.08304625 0.41694992 0.20071629
0.25768856 0.57604985 0.79793185
0.08304625 0.41694992 0.52706854
0.24971292 0.58361658 0.47267712
0.08304625 0.41694992 0.41828571
0.24971292 0.58361658 0.58145995
0.08211186 0.42338573 0.75062505
0.24971292 0.58361658 0.25511083
0.08304625 0.41694992 0.30950288
0.24971292 0.58361658 0.69024278
0.08304625 0.41694992 0.63585137
0.24971292 0.58361658 0.36389429
0.08304625 0.75028325 0.20071629
0.25678887 0.90993259 0.77696695
0.08304625 0.75028325 0.52706854
0.24971292 0.91694992 0.47267712
0.08304625 0.75028325 0.41828571
0.24971292 0.91694992 0.58145995
0.14173393 0.75690478 0.74656289
0.24971292 0.91694992 0.25511083
0.08304625 0.75028325 0.30950288
0.24971292 0.91694992 0.69024278
0.08304625 0.75028325 0.63585137
0.24971292 0.91694992 0.36389429
0.41637959 0.08361658 0.20071629
0.54770727 0.24384149 0.80512540
0.41637959 0.08361658 0.52706854
0.58304625 0.25028325 0.47267712
0.41637959 0.08361658 0.41828571
0.58304625 0.25028325 0.58145995
0.40954024 0.02494979 0.74641579
0.58304625 0.25028325 0.25511083
0.41637959 0.08361658 0.30950288
0.58304625 0.25028325 0.69024278
0.41637959 0.08361658 0.63585137
0.58304625 0.25028325 0.36389429
0.41637959 0.41694992 0.20071629
0.57796494 0.58830994 0.78387779
0.41637959 0.41694992 0.52706854
0.58304625 0.58361658 0.47267712
0.41637959 0.41694992 0.41828571
0.58304625 0.58361658 0.58145995
0.43260798 0.40946256 0.74380820
0.58304625 0.58361658 0.25511083
0.41637959 0.41694992 0.30950288
0.58304625 0.58361658 0.69024278
0.41637959 0.41694992 0.63585137
0.58304625 0.58361658 0.36389429
0.41637959 0.75028325 0.20071629
0.59105251 0.90956355 0.79770776
0.41637959 0.75028325 0.52706854
0.58304625 0.91694992 0.47267712
0.41637959 0.75028325 0.41828571
0.58304625 0.91694992 0.58145995
0.57967813 0.58371542 0.06617993
0.58304625 0.91694992 0.25511083
0.41637959 0.75028325 0.30950288
0.58304625 0.91694992 0.69024278
0.41637959 0.75028325 0.63585137
0.58304625 0.91694992 0.36389429
0.74971292 0.08361658 0.20071629
0.89245106 0.27418350 0.79738988
0.74971292 0.08361658 0.52706854
0.91637959 0.25028325 0.47267712
0.74971292 0.08361658 0.41828571
0.91637959 0.25028325 0.58145995
0.74345755 0.08472292 0.75055983
0.91637959 0.25028325 0.25511083
0.74971292 0.08361658 0.30950288
0.91637959 0.25028325 0.69024278
0.74971292 0.08361658 0.63585137
0.91637959 0.25028325 0.36389429
0.74971292 0.41694992 0.20071629
0.92292718 0.61852844 0.80506116
0.74971292 0.41694992 0.52706854
0.91637959 0.58361658 0.47267712
0.74971292 0.41694992 0.41828571
0.91637959 0.58361658 0.58145995
0.73819853 0.42887383 0.76360943
0.91637959 0.58361658 0.25511083
0.74971292 0.41694992 0.30950288
0.91637959 0.58361658 0.69024278
0.74971292 0.41694992 0.63585137
0.91637959 0.58361658 0.36389429
0.74971292 0.75028325 0.20071629
0.89742014 0.87533364 0.80831573
0.74971292 0.75028325 0.52706854
0.91637959 0.91694992 0.47267712
0.74971292 0.75028325 0.41828571
0.91637959 0.91694992 0.58145995
0.75728567 0.73388741 0.74378430
0.91637959 0.91694992 0.25511083
0.74971292 0.75028325 0.30950288
0.91637959 0.91694992 0.69024278
0.74971292 0.75028325 0.63585137
0.91637959 0.91694992 0.36389429
0.49642848 0.66926907 0.81225927
position of ions in cartesian coordinates (Angst):
0.78035738 0.78571657 5.77928435
2.73804155 2.52390980 23.27133158
0.78035738 0.78571657 15.17604259
2.34646741 2.35182660 13.60993412
0.78035738 0.78571657 12.04382593
2.34646741 2.35182660 16.74215078
0.80903204 0.75671209 21.52565168
2.34646741 2.35182660 7.34548266
0.78035738 0.78571657 8.91160927
2.34646741 2.35182660 19.87436744
0.78035738 0.78571657 18.30825925
2.34646741 2.35182660 10.47771746
0.78035738 3.91793664 5.77928435
2.42141178 5.41294458 22.97509114
0.78035738 3.91793664 15.17604259
2.34646741 5.48404657 13.60993412
0.78035738 3.91793664 12.04382593
2.34646741 5.48404657 16.74215078
0.77157723 3.97841175 21.61297225
2.34646741 5.48404657 7.34548266
0.78035738 3.91793664 8.91160927
2.34646741 5.48404657 19.87436744
0.78035738 3.91793664 18.30825925
2.34646741 5.48404657 10.47771746
0.78035738 7.05015660 5.77928435
2.41295770 8.55032717 22.37144248
0.78035738 7.05015660 15.17604259
2.34646741 8.61626664 13.60993412
0.78035738 7.05015660 12.04382593
2.34646741 8.61626664 16.74215078
1.33182555 7.11237687 21.49600926
2.34646741 8.61626664 7.34548266
0.78035738 7.05015660 8.91160927
2.34646741 8.61626664 19.87436744
0.78035738 7.05015660 18.30825925
2.34646741 8.61626664 10.47771746
3.91257744 0.78571657 5.77928435
5.14661900 2.29129558 23.18221718
3.91257744 0.78571657 15.17604259
5.47868738 2.35182660 13.60993412
3.91257744 0.78571657 12.04382593
5.47868738 2.35182660 16.74215078
3.84831039 0.23444469 21.49177377
5.47868738 2.35182660 7.34548266
3.91257744 0.78571657 8.91160927
5.47868738 2.35182660 19.87436744
3.91257744 0.78571657 18.30825925
5.47868738 2.35182660 10.47771746
3.91257744 3.91793664 5.77928435
5.43094003 5.52814848 22.57042837
3.91257744 3.91793664 15.17604259
5.47868738 5.48404657 13.60993412
3.91257744 3.91793664 12.04382593
5.47868738 5.48404657 16.74215078
4.06507010 3.84758046 21.41669265
5.47868738 5.48404657 7.34548266
3.91257744 3.91793664 8.91160927
5.47868738 5.48404657 19.87436744
3.91257744 3.91793664 18.30825925
5.47868738 5.48404657 10.47771746
3.91257744 7.05015660 5.77928435
5.55391948 8.54685943 22.96863885
3.91257744 7.05015660 15.17604259
5.47868738 8.61626664 13.60993412
3.91257744 7.05015660 12.04382593
5.47868738 8.61626664 16.74215078
5.44703830 5.48497534 1.90553858
5.47868738 8.61626664 7.34548266
3.91257744 7.05015660 8.91160927
5.47868738 8.61626664 19.87436744
3.91257744 7.05015660 18.30825925
5.47868738 8.61626664 10.47771746
7.04479741 0.78571657 5.77928435
8.38605918 2.57640913 22.95948603
7.04479741 0.78571657 15.17604259
8.61090744 2.35182660 13.60993412
7.04479741 0.78571657 12.04382593
8.61090744 2.35182660 16.74215078
6.98601782 0.79611247 21.61109435
8.61090744 2.35182660 7.34548266
7.04479741 0.78571657 8.91160927
8.61090744 2.35182660 19.87436744
7.04479741 0.78571657 18.30825925
8.61090744 2.35182660 10.47771746
7.04479741 3.91793664 5.77928435
8.67243292 5.81210145 23.18036750
7.04479741 3.91793664 15.17604259
8.61090744 5.48404657 13.60993412
7.04479741 3.91793664 12.04382593
8.61090744 5.48404657 16.74215078
6.93660060 4.02998156 21.98683540
8.61090744 5.48404657 7.34548266
7.04479741 3.91793664 8.91160927
8.61090744 5.48404657 19.87436744
7.04479741 3.91793664 18.30825925
8.61090744 5.48404657 10.47771746
7.04479741 7.05015660 5.77928435
8.43275193 8.22521260 23.27407731
7.04479741 7.05015660 15.17604259
8.61090744 8.61626664 13.60993412
7.04479741 7.05015660 12.04382593
8.61090744 8.61626664 16.74215078
7.11595596 6.89609047 21.41600449
8.61090744 8.61626664 7.34548266
7.04479741 7.05015660 8.91160927
8.61090744 8.61626664 19.87436744
7.04479741 7.05015660 18.30825925
8.61090744 8.61626664 10.47771746
4.66476964 6.28889390 23.38762484
--------------------------------------------------------------------------------------------------------
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 436018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22865. 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 1207
Maximum index for augmentation-charges 624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0413: real time 0.0413
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4299: real time 0.4298
SETDIJ: cpu time 0.0921: real time 0.0921
EDDAV: cpu time 147.3442: real time 147.4905
DOS: cpu time 0.0068: real time 0.0068
--------------------------------------------
LOOP: cpu time 147.8750: real time 148.0211
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.1333634E+05 (-0.7040388E+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 = 469161.92865271
-Hartree energ DENC = -664245.60622186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.43766138
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00573048
eigenvalues EBANDS = -12381.95556388
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13336.33950153 eV
energy without entropy = 13336.34523202 energy(sigma->0) = 13336.34141169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 122.8332: real time 122.8959
DOS: cpu time 0.0066: real time 0.0066
--------------------------------------------
LOOP: cpu time 122.8402: real time 122.9028
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.1381751E+05 (-0.1333357E+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 = 469161.92865271
-Hartree energ DENC = -664245.60622186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.43766138
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00995984
eigenvalues EBANDS = -26199.45815102
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -481.16731496 eV
energy without entropy = -481.15735513 energy(sigma->0) = -481.16399502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 146.5978: real time 146.6484
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 146.6030: real time 146.6536
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.6762172E+03 (-0.6462706E+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 = 469161.92865271
-Hartree energ DENC = -664245.60622186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.43766138
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.12887802
eigenvalues EBANDS = -26875.55644159
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1157.38452371 eV
energy without entropy = -1157.25564569 energy(sigma->0) = -1157.34156437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 139.4317: real time 139.5054
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 139.4378: real time 139.5115
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.2841408E+02 (-0.2740990E+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 = 469161.92865271
-Hartree energ DENC = -664245.60622186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.43766138
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.16621098
eigenvalues EBANDS = -26903.93319037
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.79860545 eV
energy without entropy = -1185.63239447 energy(sigma->0) = -1185.74320179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 150.1712: real time 150.2140
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6830: real time 0.6906
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 150.8688: real time 150.9192
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.1507160E+01 (-0.1480587E+01)
number of electron 1526.0003700 magnetization
augmentation part 255.8667791 magnetization
Broyden mixing:
rms(total) = 0.17405E+02 rms(broyden)= 0.17396E+02
rms(prec ) = 0.17927E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -664245.60622186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.43766138
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.15211626
eigenvalues EBANDS = -26905.45444476
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.30576512 eV
energy without entropy = -1187.15364886 energy(sigma->0) = -1187.25505970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1943: real time 0.1943
SETDIJ: cpu time 0.0826: real time 0.0826
EDDAV: cpu time 162.9034: real time 162.9451
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.8757: real time 0.8880
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 164.0722: real time 164.1262
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.1046053E+04 (-0.5746638E+03)
number of electron 1526.0006303 magnetization
augmentation part 268.6380592 magnetization
Broyden mixing:
rms(total) = 0.23447E+02 rms(broyden)= 0.23441E+02
rms(prec ) = 0.42042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3284
0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -667739.95905837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7173.92053768
PAW double counting = 181708.09876322 -180006.35519229
entropy T*S EENTRO = -0.00468380
eigenvalues EBANDS = -24117.45987278
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2233.35884308 eV
energy without entropy = -2233.35415928 energy(sigma->0) = -2233.35728181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2293: real time 0.2292
SETDIJ: cpu time 0.0910: real time 0.0909
EDDAV: cpu time 148.7183: real time 148.7675
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.6868: real time 0.6962
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 149.7472: real time 149.8057
eigenvalue-minimisations : 10004
total energy-change (2. order) : 0.1844924E+03 (-0.1800382E+04)
number of electron 1526.0007236 magnetization
augmentation part 282.3741231 magnetization
Broyden mixing:
rms(total) = 0.18990E+02 rms(broyden)= 0.18984E+02
rms(prec ) = 0.41782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4518
0.8068 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662476.38327425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.23197249
PAW double counting = 184318.27778803 -182628.03621428
entropy T*S EENTRO = -0.03075272
eigenvalues EBANDS = -29182.32665488
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2048.86647236 eV
energy without entropy = -2048.83571964 energy(sigma->0) = -2048.85622145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2651: real time 0.2650
SETDIJ: cpu time 0.0984: real time 0.0984
EDDAV: cpu time 146.8217: real time 146.8886
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6489: real time 0.6621
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 147.8509: real time 147.9310
eigenvalue-minimisations : 10416
total energy-change (2. order) :-0.9461817E+03 (-0.1873003E+04)
number of electron 1526.0008585 magnetization
augmentation part 287.7958039 magnetization
Broyden mixing:
rms(total) = 0.22389E+02 rms(broyden)= 0.22381E+02
rms(prec ) = 0.46021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4415
1.1022 0.1602 0.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -659987.58446356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.32083827
PAW double counting = 191119.59027743 -189435.51873712
entropy T*S EENTRO = 0.00628777
eigenvalues EBANDS = -32612.26307804
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2995.04821199 eV
energy without entropy = -2995.05449976 energy(sigma->0) = -2995.05030791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1960: real time 0.1960
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 150.4348: real time 150.4933
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6080: real time 0.6190
MIXING: cpu time 0.0115: real time 0.0115
--------------------------------------------
LOOP: cpu time 151.3407: real time 151.4101
eigenvalue-minimisations : 10628
total energy-change (2. order) : 0.1797027E+04 (-0.6176822E+03)
number of electron 1526.0005642 magnetization
augmentation part 274.3086209 magnetization
Broyden mixing:
rms(total) = 0.10474E+02 rms(broyden)= 0.10462E+02
rms(prec ) = 0.15803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.9044 0.3860 0.1260 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662662.16677553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7177.46561723
PAW double counting = 201553.57016607 -199860.04844036
entropy T*S EENTRO = 0.05992050
eigenvalues EBANDS = -28155.30192691
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1198.02077574 eV
energy without entropy = -1198.08069624 energy(sigma->0) = -1198.04074924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1829: real time 0.1829
SETDIJ: cpu time 0.0764: real time 0.0763
EDDAV: cpu time 150.5187: real time 150.5830
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6802: real time 0.6907
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 151.4748: real time 151.5495
eigenvalue-minimisations : 11028
total energy-change (2. order) :-0.8459719E+02 (-0.3933507E+03)
number of electron 1526.0004360 magnetization
augmentation part 271.8953772 magnetization
Broyden mixing:
rms(total) = 0.10116E+02 rms(broyden)= 0.10110E+02
rms(prec ) = 0.14622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.1626 0.3257 0.3257 0.1202 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662852.93722101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7175.95779382
PAW double counting = 217619.63107703 -215943.29939075
entropy T*S EENTRO = -0.02661720
eigenvalues EBANDS = -28030.34427482
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1282.61796967 eV
energy without entropy = -1282.59135247 energy(sigma->0) = -1282.60909727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1981: real time 0.1981
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 152.7985: real time 152.8531
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7197: real time 0.7288
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 153.8196: real time 153.8831
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.1609582E+03 (-0.1356469E+03)
number of electron 1526.0004394 magnetization
augmentation part 267.4025688 magnetization
Broyden mixing:
rms(total) = 0.61807E+01 rms(broyden)= 0.61736E+01
rms(prec ) = 0.93206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
2.0147 0.4335 0.4335 0.0667 0.1228 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662381.29839086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7170.40934978
PAW double counting = 225747.53852222 -224098.84678336
entropy T*S EENTRO = 0.19572942
eigenvalues EBANDS = -28308.05889844
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1121.65980798 eV
energy without entropy = -1121.85553740 energy(sigma->0) = -1121.72505112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2159: real time 0.2158
SETDIJ: cpu time 0.0872: real time 0.0872
EDDAV: cpu time 140.0979: real time 140.1507
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6904: real time 0.6997
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 141.1112: real time 141.1733
eigenvalue-minimisations : 9864
total energy-change (2. order) : 0.3450768E+02 (-0.3127973E+02)
number of electron 1526.0004153 magnetization
augmentation part 267.7615195 magnetization
Broyden mixing:
rms(total) = 0.53704E+01 rms(broyden)= 0.53673E+01
rms(prec ) = 0.61173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
1.8954 0.4573 0.4573 0.0667 0.2759 0.1240 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662793.32702082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.39523436
PAW double counting = 222136.23167924 -220516.18393779
entropy T*S EENTRO = -0.04747120
eigenvalues EBANDS = -27822.62127431
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.15212726 eV
energy without entropy = -1087.10465606 energy(sigma->0) = -1087.13630353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2047: real time 0.2046
SETDIJ: cpu time 0.0839: real time 0.0839
EDDAV: cpu time 136.0694: real time 136.1207
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6664: real time 0.6792
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 137.0436: real time 137.1077
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.9439471E+00 (-0.7096401E+01)
number of electron 1526.0004019 magnetization
augmentation part 268.3027759 magnetization
Broyden mixing:
rms(total) = 0.52051E+01 rms(broyden)= 0.52035E+01
rms(prec ) = 0.55958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4583
1.8351 0.4706 0.4706 0.2535 0.2535 0.0667 0.1239 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662683.90678501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.01161040
PAW double counting = 218550.41729593 -216939.34092799
entropy T*S EENTRO = 0.14752383
eigenvalues EBANDS = -27920.82545475
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1088.09607434 eV
energy without entropy = -1088.24359816 energy(sigma->0) = -1088.14524895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2016: real time 0.2016
SETDIJ: cpu time 0.0819: real time 0.0818
EDDAV: cpu time 139.5607: real time 139.6121
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5916: real time 0.6003
MIXING: cpu time 0.0116: real time 0.0116
--------------------------------------------
LOOP: cpu time 140.4516: real time 140.5116
eigenvalue-minimisations : 9904
total energy-change (2. order) : 0.1843765E+01 (-0.6351309E+00)
number of electron 1526.0004142 magnetization
augmentation part 268.8455008 magnetization
Broyden mixing:
rms(total) = 0.49585E+01 rms(broyden)= 0.49582E+01
rms(prec ) = 0.51869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4104
1.8321 0.4634 0.4634 0.2633 0.2633 0.0667 0.1238 0.1957 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662699.73168664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.83180421
PAW double counting = 217093.38411847 -215485.49942915
entropy T*S EENTRO = 0.04678478
eigenvalues EBANDS = -27898.68456396
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.25230904 eV
energy without entropy = -1086.29909382 energy(sigma->0) = -1086.26790397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1658: real time 0.1658
SETDIJ: cpu time 0.0550: real time 0.0550
EDDAV: cpu time 129.1393: real time 129.1965
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6432: real time 0.6516
MIXING: cpu time 0.0129: real time 0.0128
--------------------------------------------
LOOP: cpu time 130.0208: real time 130.0864
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.1139430E+00 (-0.1068369E+00)
number of electron 1526.0004144 magnetization
augmentation part 268.8550112 magnetization
Broyden mixing:
rms(total) = 0.49517E+01 rms(broyden)= 0.49517E+01
rms(prec ) = 0.51827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3689
1.8299 0.4638 0.4638 0.2611 0.2611 0.1946 0.1239 0.0667 0.0120 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662699.79034017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.81587634
PAW double counting = 217094.86681200 -215486.96665760
entropy T*S EENTRO = 0.04533616
eigenvalues EBANDS = -27898.73794202
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.36625204 eV
energy without entropy = -1086.41158820 energy(sigma->0) = -1086.38136409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1801: real time 0.1801
SETDIJ: cpu time 0.0682: real time 0.0682
EDDAV: cpu time 143.6590: real time 143.7095
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6681: real time 0.6745
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 144.5922: real time 144.6490
eigenvalue-minimisations : 10440
total energy-change (2. order) :-0.2563970E-01 (-0.9572760E-02)
number of electron 1526.0004134 magnetization
augmentation part 268.8546701 magnetization
Broyden mixing:
rms(total) = 0.49390E+01 rms(broyden)= 0.49390E+01
rms(prec ) = 0.51792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3449
1.8286 0.4670 0.4670 0.2609 0.2609 0.1929 0.1239 0.0667 0.0463 0.0463
0.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662690.40078127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.85823294
PAW double counting = 217062.99190400 -215454.90746245
entropy T*S EENTRO = 0.04913150
eigenvalues EBANDS = -27908.38357972
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.39189174 eV
energy without entropy = -1086.44102324 energy(sigma->0) = -1086.40826890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1650: real time 0.1650
SETDIJ: cpu time 0.0672: real time 0.0673
EDDAV: cpu time 134.5360: real time 134.5968
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6742: real time 0.6827
MIXING: cpu time 0.0166: real time 0.0166
--------------------------------------------
LOOP: cpu time 135.4649: real time 135.5341
eigenvalue-minimisations : 9560
total energy-change (2. order) : 0.1931228E-01 (-0.6863820E-02)
number of electron 1526.0004141 magnetization
augmentation part 268.8679454 magnetization
Broyden mixing:
rms(total) = 0.49587E+01 rms(broyden)= 0.49587E+01
rms(prec ) = 0.52007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4068
1.8514 0.5332 0.5332 0.4317 0.4317 0.1857 0.2567 0.2567 0.0667 0.1240
0.1689 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662699.77698092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.80407225
PAW double counting = 216951.92928058 -215343.85954376
entropy T*S EENTRO = 0.06226762
eigenvalues EBANDS = -27898.93233848
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.37257946 eV
energy without entropy = -1086.43484707 energy(sigma->0) = -1086.39333533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2057: real time 0.2056
SETDIJ: cpu time 0.0882: real time 0.0882
EDDAV: cpu time 130.4696: real time 130.5263
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6781: real time 0.6857
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 131.4658: real time 131.5299
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.8762900E+00 (-0.2701664E+00)
number of electron 1526.0004107 magnetization
augmentation part 268.9132985 magnetization
Broyden mixing:
rms(total) = 0.50118E+01 rms(broyden)= 0.50116E+01
rms(prec ) = 0.53080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4074
1.8529 0.5469 0.5469 0.3513 0.4190 0.4190 0.2383 0.2609 0.2609 0.0667
0.1240 0.1674 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662708.27605162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.30128058
PAW double counting = 218030.63905573 -216426.09396213
entropy T*S EENTRO = 0.04421213
eigenvalues EBANDS = -27887.26406743
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.24886950 eV
energy without entropy = -1087.29308163 energy(sigma->0) = -1087.26360688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2002: real time 0.2002
SETDIJ: cpu time 0.0875: real time 0.0875
EDDAV: cpu time 131.7927: real time 131.8593
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6913: real time 0.6994
MIXING: cpu time 0.0197: real time 0.0197
--------------------------------------------
LOOP: cpu time 132.7973: real time 132.8719
eigenvalue-minimisations : 9200
total energy-change (2. order) :-0.9450315E-01 (-0.1143014E+00)
number of electron 1526.0004125 magnetization
augmentation part 268.9116656 magnetization
Broyden mixing:
rms(total) = 0.50153E+01 rms(broyden)= 0.50153E+01
rms(prec ) = 0.53483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
1.8479 0.5016 0.5016 0.3669 0.3669 0.4017 0.4017 0.2003 0.2599 0.2599
0.0667 0.1240 0.1674 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662719.02688217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.63614584
PAW double counting = 217465.90440218 -215859.22357377
entropy T*S EENTRO = 0.06337826
eigenvalues EBANDS = -27879.09750624
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.34337266 eV
energy without entropy = -1087.40675091 energy(sigma->0) = -1087.36449874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2012: real time 0.2012
SETDIJ: cpu time 0.0782: real time 0.0782
EDDAV: cpu time 132.2957: real time 132.3397
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6631: real time 0.6760
MIXING: cpu time 0.0212: real time 0.0212
--------------------------------------------
LOOP: cpu time 133.2650: real time 133.3219
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.2528964E+00 (-0.1289018E-01)
number of electron 1526.0004126 magnetization
augmentation part 268.9392043 magnetization
Broyden mixing:
rms(total) = 0.50275E+01 rms(broyden)= 0.50275E+01
rms(prec ) = 0.53658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
1.8361 0.7342 0.7342 0.5831 0.5831 0.4143 0.4143 0.2083 0.2647 0.2647
0.0667 0.1240 0.1673 0.1746 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662718.44532861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.50988070
PAW double counting = 217535.99043503 -215929.86792667
entropy T*S EENTRO = 0.05114680
eigenvalues EBANDS = -27879.23513956
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.59626906 eV
energy without entropy = -1087.64741586 energy(sigma->0) = -1087.61331799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2472: real time 0.2471
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 137.4019: real time 137.4620
DOS: cpu time 0.0055: real time 0.0054
CHARGE: cpu time 0.7034: real time 0.7109
MIXING: cpu time 0.0193: real time 0.0193
--------------------------------------------
LOOP: cpu time 138.4617: real time 138.5291
eigenvalue-minimisations : 9488
total energy-change (2. order) :-0.2108921E+00 (-0.5034577E-01)
number of electron 1526.0004141 magnetization
augmentation part 268.9854849 magnetization
Broyden mixing:
rms(total) = 0.50025E+01 rms(broyden)= 0.50024E+01
rms(prec ) = 0.53543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
1.8229 1.1456 1.1456 0.6725 0.6725 0.4546 0.4546 0.2090 0.2720 0.2720
0.2497 0.2497 0.0667 0.1240 0.1674 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662744.77869293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.89804903
PAW double counting = 217447.51942868 -215843.66162146
entropy T*S EENTRO = 0.02064520
eigenvalues EBANDS = -27850.20563296
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.80716119 eV
energy without entropy = -1087.82780639 energy(sigma->0) = -1087.81404292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1931: real time 0.1931
SETDIJ: cpu time 0.0871: real time 0.0871
EDDAV: cpu time 135.3418: real time 135.4081
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6874: real time 0.6979
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 136.3423: real time 136.4189
eigenvalue-minimisations : 9296
total energy-change (2. order) : 0.5658095E-01 (-0.4892604E-01)
number of electron 1526.0004145 magnetization
augmentation part 269.0750979 magnetization
Broyden mixing:
rms(total) = 0.49624E+01 rms(broyden)= 0.49624E+01
rms(prec ) = 0.52808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.0023 2.0023 1.7065 0.8457 0.8457 0.5551 0.5551 0.2091 0.3920 0.3920
0.2616 0.2616 0.0667 0.1240 0.1674 0.2200 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662747.34392529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7153.98175547
PAW double counting = 217409.76625190 -215809.55742322
entropy T*S EENTRO = 0.00667419
eigenvalues EBANDS = -27843.00457653
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.75058024 eV
energy without entropy = -1087.75725442 energy(sigma->0) = -1087.75280497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2036: real time 0.2036
SETDIJ: cpu time 0.0810: real time 0.0810
EDDAV: cpu time 126.9184: real time 126.9919
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7838: real time 0.7919
MIXING: cpu time 0.0203: real time 0.0203
--------------------------------------------
LOOP: cpu time 128.0133: real time 128.0949
eigenvalue-minimisations : 8512
total energy-change (2. order) :-0.1365297E+02 (-0.4072108E+01)
number of electron 1526.0004158 magnetization
augmentation part 270.1702494 magnetization
Broyden mixing:
rms(total) = 0.78049E+01 rms(broyden)= 0.78041E+01
rms(prec ) = 0.79932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.1009 2.1009 1.7248 0.8398 0.8398 0.5622 0.5622 0.2091 0.3986 0.3986
0.2629 0.2629 0.0667 0.1240 0.2229 0.1673 0.1886 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662703.46464508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.37802234
PAW double counting = 220642.69280412 -219076.92650491
entropy T*S EENTRO = -0.01676448
eigenvalues EBANDS = -27862.46712350
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1101.40354826 eV
energy without entropy = -1101.38678378 energy(sigma->0) = -1101.39796010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2028: real time 0.2027
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 137.4611: real time 137.5404
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6715: real time 0.6786
MIXING: cpu time 0.0263: real time 0.0263
--------------------------------------------
LOOP: cpu time 138.4500: real time 138.5362
eigenvalue-minimisations : 9504
total energy-change (2. order) :-0.2242519E+01 (-0.5390992E+00)
number of electron 1526.0004151 magnetization
augmentation part 270.3356234 magnetization
Broyden mixing:
rms(total) = 0.83641E+01 rms(broyden)= 0.83636E+01
rms(prec ) = 0.85501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.1559 2.1559 1.7393 0.8320 0.8320 0.5538 0.5538 0.2091 0.3977 0.3977
0.2640 0.2640 0.0667 0.1240 0.2209 0.1674 0.2312 0.2312 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662727.74530461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7150.61082402
PAW double counting = 221652.90524308 -220090.90962761
entropy T*S EENTRO = 0.01917415
eigenvalues EBANDS = -27836.92704002
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1103.64606773 eV
energy without entropy = -1103.66524188 energy(sigma->0) = -1103.65245912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2134: real time 0.2134
SETDIJ: cpu time 0.2576: real time 0.2576
EDDAV: cpu time 136.1222: real time 136.1764
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.8027: real time 0.8104
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 137.4243: real time 137.4862
eigenvalue-minimisations : 9136
total energy-change (2. order) :-0.7835101E+00 (-0.4609759E-01)
number of electron 1526.0004152 magnetization
augmentation part 270.3020175 magnetization
Broyden mixing:
rms(total) = 0.86205E+01 rms(broyden)= 0.86205E+01
rms(prec ) = 0.87848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6316
2.3029 2.3029 1.7546 0.7733 0.7733 0.6436 0.6436 0.2091 0.5325 0.5325
0.3930 0.3930 0.0667 0.1240 0.2605 0.2605 0.1674 0.2202 0.2360 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662736.51414135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7151.14666306
PAW double counting = 222261.64844543 -220700.22606726
entropy T*S EENTRO = 0.01315661
eigenvalues EBANDS = -27828.89829760
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1104.42957786 eV
energy without entropy = -1104.44273447 energy(sigma->0) = -1104.43396339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1904: real time 0.1903
SETDIJ: cpu time 0.0748: real time 0.0748
EDDAV: cpu time 130.6577: real time 130.7474
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6380: real time 0.6472
MIXING: cpu time 0.0197: real time 0.0197
--------------------------------------------
LOOP: cpu time 131.5841: real time 131.6829
eigenvalue-minimisations : 8984
total energy-change (2. order) :-0.5787166E+01 (-0.2183301E+00)
number of electron 1526.0004160 magnetization
augmentation part 270.3047575 magnetization
Broyden mixing:
rms(total) = 0.95869E+01 rms(broyden)= 0.95866E+01
rms(prec ) = 0.97253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
2.6498 2.6498 1.7994 0.8893 0.8893 0.7922 0.7922 0.5360 0.5360 0.2091
0.3921 0.3921 0.0667 0.1240 0.2570 0.2570 0.1674 0.2365 0.2365 0.2200
0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662715.50875167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.65313734
PAW double counting = 223913.58824138 -222354.14732182
entropy T*S EENTRO = 0.00464505
eigenvalues EBANDS = -27855.20735719
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.21674366 eV
energy without entropy = -1110.22138871 energy(sigma->0) = -1110.21829201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3767: real time 0.3766
SETDIJ: cpu time 0.0572: real time 0.0572
EDDAV: cpu time 122.9473: real time 122.9937
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6556: real time 0.6662
MIXING: cpu time 0.0215: real time 0.0215
--------------------------------------------
LOOP: cpu time 124.0629: real time 124.1198
eigenvalue-minimisations : 8488
total energy-change (2. order) :-0.8218526E+01 (-0.2135864E+00)
number of electron 1526.0004145 magnetization
augmentation part 270.1866376 magnetization
Broyden mixing:
rms(total) = 0.10995E+02 rms(broyden)= 0.10995E+02
rms(prec ) = 0.11128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.9699 2.9699 1.8318 0.9591 0.9591 0.8848 0.8848 0.2091 0.5412 0.5412
0.3959 0.3959 0.3774 0.3774 0.0667 0.1240 0.2601 0.2601 0.1674 0.2192
0.2192 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662676.99967859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.84536978
PAW double counting = 226888.56798367 -225328.08659659
entropy T*S EENTRO = -0.00348944
eigenvalues EBANDS = -27906.15952160
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.43526952 eV
energy without entropy = -1118.43178008 energy(sigma->0) = -1118.43410638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1577: real time 0.1578
SETDIJ: cpu time 0.0657: real time 0.0657
EDDAV: cpu time 123.1831: real time 123.2413
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6657: real time 0.6741
MIXING: cpu time 0.0222: real time 0.0222
--------------------------------------------
LOOP: cpu time 124.0990: real time 124.1655
eigenvalue-minimisations : 8456
total energy-change (2. order) :-0.2004331E+02 (-0.7576230E+00)
number of electron 1526.0004129 magnetization
augmentation part 270.1830360 magnetization
Broyden mixing:
rms(total) = 0.13378E+02 rms(broyden)= 0.13378E+02
rms(prec ) = 0.13506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
2.5782 2.5782 1.8110 1.1106 1.1106 0.9957 0.9957 0.2091 0.5626 0.5626
0.4410 0.4410 0.4117 0.4117 0.0667 0.1240 0.2600 0.2600 0.2761 0.1674
0.2195 0.2166 0.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662634.62458009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.02696122
PAW double counting = 231478.27872246 -229922.26105262
entropy T*S EENTRO = -0.03349533
eigenvalues EBANDS = -27968.26579904
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1138.47858015 eV
energy without entropy = -1138.44508482 energy(sigma->0) = -1138.46741504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2054: real time 0.2054
SETDIJ: cpu time 0.0657: real time 0.0657
EDDAV: cpu time 125.7132: real time 125.7767
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6222: real time 0.6319
MIXING: cpu time 0.0235: real time 0.0235
--------------------------------------------
LOOP: cpu time 126.6352: real time 126.7084
eigenvalue-minimisations : 8680
total energy-change (2. order) :-0.4777138E+02 (-0.2081657E+01)
number of electron 1526.0004114 magnetization
augmentation part 270.8800383 magnetization
Broyden mixing:
rms(total) = 0.17367E+02 rms(broyden)= 0.17367E+02
rms(prec ) = 0.17502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
2.5592 2.5592 1.8183 1.1040 1.1040 1.0121 1.0121 0.2091 0.5573 0.5573
0.4213 0.4213 0.4394 0.4394 0.0667 0.1240 0.2599 0.2599 0.2752 0.1674
0.2196 0.2164 0.0419 0.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662559.75254115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.99751466
PAW double counting = 239138.89931441 -237599.40543909
entropy T*S EENTRO = -0.09892211
eigenvalues EBANDS = -28080.29055145
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.24996147 eV
energy without entropy = -1186.15103936 energy(sigma->0) = -1186.21698743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1559: real time 0.1559
SETDIJ: cpu time 0.0563: real time 0.0563
EDDAV: cpu time 136.9647: real time 137.0236
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6756: real time 0.6844
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 137.8893: real time 137.9570
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.3749934E+00 (-0.1687373E+00)
number of electron 1526.0004123 magnetization
augmentation part 270.9490478 magnetization
Broyden mixing:
rms(total) = 0.17385E+02 rms(broyden)= 0.17384E+02
rms(prec ) = 0.17518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
2.4991 2.4991 2.0057 1.0971 1.0971 0.9510 0.9510 0.4980 0.2091 0.5391
0.5391 0.4665 0.4438 0.4438 0.3973 0.0667 0.1240 0.2601 0.2601 0.0419
0.2545 0.1674 0.2220 0.2148 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662555.82266918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.97258126
PAW double counting = 239237.12117349 -237697.85077804
entropy T*S EENTRO = -0.10363266
eigenvalues EBANDS = -28084.34229302
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.62495489 eV
energy without entropy = -1186.52132223 energy(sigma->0) = -1186.59041067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2577: real time 0.2576
SETDIJ: cpu time 0.0757: real time 0.0757
EDDAV: cpu time 138.6990: real time 138.7521
DOS: cpu time 0.0087: real time 0.0087
CHARGE: cpu time 0.8353: real time 0.8447
MIXING: cpu time 0.0346: real time 0.0346
--------------------------------------------
LOOP: cpu time 139.9116: real time 139.9740
eigenvalue-minimisations : 9592
total energy-change (2. order) :-0.4508530E+01 (-0.1673362E+00)
number of electron 1526.0004121 magnetization
augmentation part 270.9878758 magnetization
Broyden mixing:
rms(total) = 0.17554E+02 rms(broyden)= 0.17554E+02
rms(prec ) = 0.17694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.4676 2.4676 2.0434 1.1157 1.1157 0.9615 0.9615 0.2091 0.3402 0.3402
0.5344 0.5344 0.4593 0.4593 0.4644 0.3794 0.0667 0.0419 0.1240 0.2601
0.2601 0.1674 0.2367 0.2367 0.2170 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662591.07714350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.28169432
PAW double counting = 239424.82720567 -237888.68306701
entropy T*S EENTRO = -0.08953766
eigenvalues EBANDS = -28050.79330011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1191.13348505 eV
energy without entropy = -1191.04394738 energy(sigma->0) = -1191.10363916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2262: real time 0.2262
SETDIJ: cpu time 0.0912: real time 0.0912
EDDAV: cpu time 133.4189: real time 133.4851
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6477: real time 0.6573
MIXING: cpu time 0.0355: real time 0.0355
--------------------------------------------
LOOP: cpu time 134.4252: real time 134.5008
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.5807152E+01 (-0.3044244E-01)
number of electron 1526.0004119 magnetization
augmentation part 271.0188918 magnetization
Broyden mixing:
rms(total) = 0.18009E+02 rms(broyden)= 0.18009E+02
rms(prec ) = 0.18153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.4681 2.4681 2.0450 1.1148 1.1148 0.9617 0.9617 0.2091 0.3594 0.3594
0.5340 0.5340 0.4600 0.4600 0.4642 0.3793 0.0667 0.1240 0.2601 0.2601
0.1674 0.2365 0.2365 0.2170 0.2170 0.0419 0.0189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662564.65465767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.40655594
PAW double counting = 240498.15412730 -238962.09037138
entropy T*S EENTRO = -0.09271396
eigenvalues EBANDS = -28084.06424054
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1196.94063705 eV
energy without entropy = -1196.84792310 energy(sigma->0) = -1196.90973240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1980: real time 0.1981
SETDIJ: cpu time 0.0875: real time 0.0875
EDDAV: cpu time 129.8326: real time 129.8872
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6778: real time 0.6857
MIXING: cpu time 0.0337: real time 0.0337
--------------------------------------------
LOOP: cpu time 130.8355: real time 130.8979
eigenvalue-minimisations : 8960
total energy-change (2. order) : 0.3177431E+01 (-0.1288527E-01)
number of electron 1526.0004122 magnetization
augmentation part 271.0264514 magnetization
Broyden mixing:
rms(total) = 0.17710E+02 rms(broyden)= 0.17710E+02
rms(prec ) = 0.17855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.4426 2.4426 2.0348 1.1341 1.1341 0.9642 0.9642 0.8530 0.2091 0.5295
0.5295 0.3815 0.3815 0.4718 0.4718 0.4597 0.3736 0.0667 0.0419 0.1240
0.2602 0.2602 0.1674 0.2430 0.2430 0.2170 0.2170 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662584.39882157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.72298667
PAW double counting = 239696.73758050 -238160.87843462
entropy T*S EENTRO = -0.09754906
eigenvalues EBANDS = -28060.24963099
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1193.76320582 eV
energy without entropy = -1193.66565676 energy(sigma->0) = -1193.73068947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1926: real time 0.1925
SETDIJ: cpu time 0.0846: real time 0.0845
EDDAV: cpu time 126.7360: real time 126.7852
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.8584: real time 0.8649
MIXING: cpu time 0.0311: real time 0.0310
--------------------------------------------
LOOP: cpu time 127.9075: real time 127.9632
eigenvalue-minimisations : 8904
total energy-change (2. order) : 0.1073403E+02 (-0.1193189E+00)
number of electron 1526.0004130 magnetization
augmentation part 271.0835256 magnetization
Broyden mixing:
rms(total) = 0.16613E+02 rms(broyden)= 0.16613E+02
rms(prec ) = 0.16761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
2.5171 2.5171 2.0974 1.1958 1.1958 1.0833 1.0833 0.9311 0.9311 0.2091
0.5488 0.5488 0.3829 0.3829 0.4610 0.4610 0.4399 0.3767 0.0667 0.0419
0.1240 0.2611 0.2611 0.2689 0.2689 0.1674 0.2177 0.2177 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662671.82945087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.85482235
PAW double counting = 236750.06449338 -235216.26257109
entropy T*S EENTRO = -0.11095489
eigenvalues EBANDS = -27957.14617700
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1183.02917488 eV
energy without entropy = -1182.91821998 energy(sigma->0) = -1182.99218991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1680: real time 0.1679
SETDIJ: cpu time 0.0553: real time 0.0552
EDDAV: cpu time 121.9256: real time 121.9763
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6475: real time 0.6562
MIXING: cpu time 0.0317: real time 0.0317
--------------------------------------------
LOOP: cpu time 122.8333: real time 122.8925
eigenvalue-minimisations : 8592
total energy-change (2. order) :-0.1577686E+01 (-0.1002766E-01)
number of electron 1526.0004128 magnetization
augmentation part 271.0810806 magnetization
Broyden mixing:
rms(total) = 0.16776E+02 rms(broyden)= 0.16776E+02
rms(prec ) = 0.16925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
2.5175 2.5175 2.0957 1.2439 1.2439 1.0856 1.0856 0.9299 0.9299 0.2091
0.5475 0.5475 0.3898 0.3898 0.4638 0.4638 0.4423 0.3735 0.0667 0.1240
0.2611 0.2611 0.2690 0.2690 0.1674 0.2177 0.2177 0.2022 0.0419 0.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662658.26137980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.26922962
PAW double counting = 237175.07642718 -235640.96269158
entropy T*S EENTRO = -0.10906121
eigenvalues EBANDS = -27973.02004802
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1184.60686056 eV
energy without entropy = -1184.49779935 energy(sigma->0) = -1184.57050682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1784: real time 0.1785
SETDIJ: cpu time 0.0515: real time 0.0514
EDDAV: cpu time 124.9075: real time 124.9729
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6400: real time 0.6512
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 125.8123: real time 125.8891
eigenvalue-minimisations : 8848
total energy-change (2. order) : 0.7171931E+02 (-0.1038189E+04)
number of electron 1526.0004114 magnetization
augmentation part 272.5010357 magnetization
Broyden mixing:
rms(total) = 0.16431E+02 rms(broyden)= 0.16430E+02
rms(prec ) = 0.16651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
2.4634 2.4634 2.0284 1.1958 1.1958 1.1084 1.1084 0.9285 0.9285 0.2091
0.5443 0.5443 0.3866 0.3866 0.4692 0.4692 0.4418 0.1036 0.3721 0.0667
0.1240 0.2609 0.2609 0.2713 0.2713 0.0419 0.1674 0.2177 0.2177 0.2021
0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662698.97326790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.94943639
PAW double counting = 235801.50270868 -234266.43025017
entropy T*S EENTRO = -0.01129716
eigenvalues EBANDS = -27860.32554121
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1112.88754811 eV
energy without entropy = -1112.87625096 energy(sigma->0) = -1112.88378239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1768: real time 0.1768
SETDIJ: cpu time 0.0608: real time 0.0608
EDDAV: cpu time 163.6189: real time 163.6546
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6251: real time 0.6333
MIXING: cpu time 0.0322: real time 0.0322
--------------------------------------------
LOOP: cpu time 164.5200: real time 164.5639
eigenvalue-minimisations : 12368
total energy-change (2. order) : 0.1540527E+01 (-0.2388907E+01)
number of electron 1526.0004115 magnetization
augmentation part 272.6936043 magnetization
Broyden mixing:
rms(total) = 0.16264E+02 rms(broyden)= 0.16264E+02
rms(prec ) = 0.16479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
2.4326 2.4326 1.9718 1.2678 1.2678 1.1218 1.1218 0.9143 0.9143 0.3894
0.2091 0.5541 0.5541 0.4049 0.4049 0.4701 0.4701 0.4005 0.4005 0.0667
0.2692 0.2692 0.2605 0.2605 0.1240 0.0419 0.1674 0.2178 0.2178 0.2018
0.1307 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662728.39822155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.04338783
PAW double counting = 235139.09351046 -233605.02746785
entropy T*S EENTRO = -0.00648822
eigenvalues EBANDS = -27827.45240491
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1111.34702099 eV
energy without entropy = -1111.34053277 energy(sigma->0) = -1111.34485825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1526: real time 0.1525
SETDIJ: cpu time 0.0622: real time 0.0622
EDDAV: cpu time 126.6601: real time 126.7145
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 0.6503: real time 0.6527
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 127.5707: real time 127.6274
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.6200994E+02 (-0.3223880E+02)
number of electron 1526.0004125 magnetization
augmentation part 271.2185562 magnetization
Broyden mixing:
rms(total) = 0.16331E+02 rms(broyden)= 0.16330E+02
rms(prec ) = 0.16482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
2.4171 2.4171 1.9750 1.3692 1.3692 1.1249 1.1249 0.9205 0.9205 0.5566
0.5566 0.2091 0.4821 0.4821 0.4040 0.4040 0.3879 0.3879 0.1820 0.1820
0.0667 0.2706 0.2706 0.2602 0.2602 0.1240 0.0419 0.1674 0.2179 0.2179
0.2008 0.1584 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662706.90777555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.86652648
PAW double counting = 235843.88524078 -234310.92024473
entropy T*S EENTRO = -0.11863945
eigenvalues EBANDS = -27910.56273014
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1173.35695935 eV
energy without entropy = -1173.23831990 energy(sigma->0) = -1173.31741287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1592
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 131.5780: real time 131.6671
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6085: real time 0.6158
MIXING: cpu time 0.0356: real time 0.0355
--------------------------------------------
LOOP: cpu time 132.4345: real time 132.5309
eigenvalue-minimisations : 9104
total energy-change (2. order) :-0.4990744E+01 (-0.4892618E+01)
number of electron 1526.0004126 magnetization
augmentation part 271.1206858 magnetization
Broyden mixing:
rms(total) = 0.16341E+02 rms(broyden)= 0.16341E+02
rms(prec ) = 0.16495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6069
2.4092 2.4092 1.9928 1.4731 1.4731 1.1204 1.1204 0.9261 0.9261 0.5489
0.5489 0.2091 0.4838 0.4838 0.3808 0.3808 0.3902 0.3902 0.2537 0.2537
0.0667 0.2689 0.2689 0.2602 0.2602 0.1240 0.1674 0.2181 0.2181 0.1997
0.0419 0.1735 0.1735 0.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662710.02472409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7163.14526601
PAW double counting = 235781.70603381 -234248.74247620
entropy T*S EENTRO = -0.12050999
eigenvalues EBANDS = -27912.71195598
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1178.34770319 eV
energy without entropy = -1178.22719320 energy(sigma->0) = -1178.30753319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1653: real time 0.1653
SETDIJ: cpu time 0.0857: real time 0.0856
EDDAV: cpu time 149.0444: real time 149.1368
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6624: real time 0.6725
MIXING: cpu time 0.0484: real time 0.0484
--------------------------------------------
LOOP: cpu time 150.0116: real time 150.1142
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.1219606E+00 (-0.1086349E+01)
number of electron 1526.0004134 magnetization
augmentation part 271.1191768 magnetization
Broyden mixing:
rms(total) = 0.16193E+02 rms(broyden)= 0.16193E+02
rms(prec ) = 0.16347E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.4348 2.4348 2.0393 1.6436 1.6436 1.1100 1.1100 0.9390 0.9390 0.5510
0.5510 0.4726 0.4726 0.2091 0.4753 0.4753 0.3899 0.3899 0.3309 0.3309
0.2607 0.2607 0.2643 0.2643 0.0667 0.1240 0.1674 0.2181 0.2181 0.1997
0.0419 0.1437 0.1437 0.0634 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662719.00037539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.84581908
PAW double counting = 235379.23623414 -233846.21440795
entropy T*S EENTRO = -0.15204341
eigenvalues EBANDS = -27903.34163231
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1178.22574259 eV
energy without entropy = -1178.07369918 energy(sigma->0) = -1178.17506145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2058: real time 0.2058
SETDIJ: cpu time 0.0980: real time 0.0980
EDDAV: cpu time 133.7191: real time 133.7967
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.5881: real time 0.6055
MIXING: cpu time 0.0945: real time 0.0944
--------------------------------------------
LOOP: cpu time 134.7140: real time 134.8088
eigenvalue-minimisations : 9704
total energy-change (2. order) :-0.1733610E+00 (-0.8068320E+00)
number of electron 1526.0004133 magnetization
augmentation part 271.1063736 magnetization
Broyden mixing:
rms(total) = 0.16088E+02 rms(broyden)= 0.16088E+02
rms(prec ) = 0.16243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.4416 2.4416 2.0428 1.7300 1.7300 1.1045 1.1045 0.9462 0.9462 0.5223
0.5223 0.5505 0.5505 0.2091 0.4756 0.4756 0.3884 0.3884 0.3458 0.3458
0.2603 0.2603 0.2658 0.2658 0.0667 0.1240 0.1674 0.2181 0.2181 0.1991
0.0419 0.1642 0.1642 0.1091 0.1091 0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662728.75381449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.59737227
PAW double counting = 235065.04775518 -233532.27858175
entropy T*S EENTRO = -0.11796111
eigenvalues EBANDS = -27893.29453691
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1178.39910355 eV
energy without entropy = -1178.28114244 energy(sigma->0) = -1178.35978318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.3335: real time 0.3334
SETDIJ: cpu time 0.0960: real time 0.0960
EDDAV: cpu time 120.5576: real time 120.6265
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6942: real time 0.7031
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 121.7275: real time 121.8052
eigenvalue-minimisations : 9680
total energy-change (2. order) :-0.1268722E+01 (-0.8442813E+00)
number of electron 1526.0004133 magnetization
augmentation part 271.1071217 magnetization
Broyden mixing:
rms(total) = 0.16111E+02 rms(broyden)= 0.16111E+02
rms(prec ) = 0.16266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6024
2.4391 2.4391 2.0748 1.8180 1.8180 1.1026 1.1026 0.9527 0.9527 0.5485
0.5485 0.5499 0.5499 0.2091 0.4702 0.4702 0.3893 0.3893 0.3452 0.3452
0.2603 0.2603 0.2644 0.2644 0.0764 0.0667 0.1240 0.1674 0.2183 0.2183
0.1995 0.0419 0.1638 0.1638 0.1177 0.1177 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662727.32434928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.63722599
PAW double counting = 235110.65130714 -233577.84655950
entropy T*S EENTRO = -0.12047255
eigenvalues EBANDS = -27896.06564109
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.66782604 eV
energy without entropy = -1179.54735349 energy(sigma->0) = -1179.62766853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1524: real time 0.1524
SETDIJ: cpu time 0.0674: real time 0.0673
EDDAV: cpu time 107.0211: real time 107.0717
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5923: real time 0.5997
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 107.8834: real time 107.9414
eigenvalue-minimisations : 8488
total energy-change (2. order) :-0.5441353E-01 (-0.5026643E-01)
number of electron 1526.0004135 magnetization
augmentation part 271.0997342 magnetization
Broyden mixing:
rms(total) = 0.16109E+02 rms(broyden)= 0.16109E+02
rms(prec ) = 0.16264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
2.4389 2.4389 2.0755 1.8233 1.8233 1.1022 1.1022 0.9530 0.9530 0.5498
0.5498 0.5491 0.5491 0.4707 0.4707 0.2091 0.3895 0.3895 0.3454 0.3454
0.2602 0.2602 0.2643 0.2643 0.2183 0.2183 0.1674 0.1240 0.1994 0.0809
0.0667 0.1650 0.1650 0.0419 0.1177 0.1177 0.0061 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662727.58134811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.63466943
PAW double counting = 235104.61367715 -233571.81008043
entropy T*S EENTRO = -0.12066589
eigenvalues EBANDS = -27895.85915497
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.72223957 eV
energy without entropy = -1179.60157368 energy(sigma->0) = -1179.68201761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1821: real time 0.1821
SETDIJ: cpu time 0.0710: real time 0.0710
EDDAV: cpu time 114.1393: real time 114.1850
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6299: real time 0.6365
MIXING: cpu time 0.0469: real time 0.0468
--------------------------------------------
LOOP: cpu time 115.0740: real time 115.1262
eigenvalue-minimisations : 9564
total energy-change (2. order) :-0.1982862E-01 (-0.1966123E+00)
number of electron 1526.0004135 magnetization
augmentation part 271.0982940 magnetization
Broyden mixing:
rms(total) = 0.16081E+02 rms(broyden)= 0.16081E+02
rms(prec ) = 0.16237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
2.4386 2.4386 2.0759 1.8223 1.8223 1.1022 1.1022 0.9529 0.9529 0.5495
0.5495 0.5490 0.5490 0.2091 0.4708 0.4708 0.3895 0.3895 0.3454 0.3454
0.2602 0.2602 0.2643 0.2643 0.1240 0.1674 0.2183 0.2183 0.1994 0.0667
0.0729 0.1653 0.1653 0.1180 0.1180 0.0293 0.0419 0.0249 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662730.16408670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.54962634
PAW double counting = 235028.00357729 -233495.28688640
entropy T*S EENTRO = -0.10990648
eigenvalues EBANDS = -27893.13505549
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.74206819 eV
energy without entropy = -1179.63216171 energy(sigma->0) = -1179.70543270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1509: real time 0.1509
SETDIJ: cpu time 0.0480: real time 0.0479
EDDAV: cpu time 101.7102: real time 101.7566
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5824: real time 0.5938
MIXING: cpu time 0.0444: real time 0.0444
--------------------------------------------
LOOP: cpu time 102.5404: real time 102.5982
eigenvalue-minimisations : 8416
total energy-change (2. order) :-0.3786609E-02 (-0.1266319E-01)
number of electron 1526.0004135 magnetization
augmentation part 271.0986317 magnetization
Broyden mixing:
rms(total) = 0.16080E+02 rms(broyden)= 0.16080E+02
rms(prec ) = 0.16236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
2.4381 2.4381 2.0830 1.8274 1.8274 1.1016 1.1016 0.9525 0.9525 0.5475
0.5475 0.5498 0.5498 0.4705 0.4705 0.2091 0.3899 0.3899 0.3441 0.3441
0.2603 0.2603 0.2643 0.2643 0.1285 0.2183 0.2183 0.1674 0.1994 0.1240
0.1250 0.1250 0.0667 0.0419 0.1622 0.1622 0.1220 0.1220 0.0509 0.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662730.10867955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.54767643
PAW double counting = 235027.08103463 -233494.36017480
entropy T*S EENTRO = -0.10974284
eigenvalues EBANDS = -27893.19663192
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.74585480 eV
energy without entropy = -1179.63611196 energy(sigma->0) = -1179.70927385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1483: real time 0.1483
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 115.5636: real time 115.6164
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5943: real time 0.6008
MIXING: cpu time 0.0595: real time 0.0594
--------------------------------------------
LOOP: cpu time 116.4196: real time 116.4788
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.2961346E+00 (-0.4618072E-03)
number of electron 1526.0004135 magnetization
augmentation part 271.0964420 magnetization
Broyden mixing:
rms(total) = 0.16108E+02 rms(broyden)= 0.16108E+02
rms(prec ) = 0.16263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
2.4422 2.4422 2.0713 1.8144 1.8144 1.1013 1.1013 0.9525 0.9525 0.5595
0.5595 0.5516 0.5516 0.4711 0.4711 0.2091 0.2980 0.3865 0.3865 0.3532
0.3532 0.1922 0.2603 0.2603 0.2654 0.2654 0.2083 0.2083 0.2184 0.2184
0.1674 0.1994 0.1240 0.0667 0.1261 0.1261 0.0419 0.1559 0.1559 0.0507
0.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662728.15901145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.62890096
PAW double counting = 235112.75415574 -233579.95598950
entropy T*S EENTRO = -0.11696700
eigenvalues EBANDS = -27895.59374141
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1180.04198939 eV
energy without entropy = -1179.92502239 energy(sigma->0) = -1180.00300039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1938: real time 0.1937
SETDIJ: cpu time 0.0892: real time 0.0892
EDDAV: cpu time 104.4675: real time 104.5168
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5397: real time 0.5484
MIXING: cpu time 0.0620: real time 0.0620
--------------------------------------------
LOOP: cpu time 105.3567: real time 105.4147
eigenvalue-minimisations : 9468
total energy-change (2. order) : 0.1450706E+00 (-0.3527077E-02)
number of electron 1526.0004135 magnetization
augmentation part 271.1001205 magnetization
Broyden mixing:
rms(total) = 0.16102E+02 rms(broyden)= 0.16102E+02
rms(prec ) = 0.16257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
2.4343 2.4343 2.0523 1.7627 1.7627 1.1062 1.1062 0.9523 0.9523 0.8288
0.5819 0.5819 0.5508 0.5508 0.2091 0.4686 0.4686 0.3934 0.3934 0.1737
0.3353 0.3353 0.2934 0.2934 0.2602 0.2602 0.2633 0.2633 0.0667 0.2182
0.2182 0.1240 0.1674 0.1994 0.2016 0.2016 0.0419 0.1251 0.1251 0.0507
0.1274 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662727.45214902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.58700929
PAW double counting = 235073.56069610 -233540.84613072
entropy T*S EENTRO = -0.12155143
eigenvalues EBANDS = -27896.02545623
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.89691875 eV
energy without entropy = -1179.77536732 energy(sigma->0) = -1179.85640161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1713: real time 0.1712
SETDIJ: cpu time 0.0592: real time 0.0592
EDDAV: cpu time 125.0911: real time 125.1563
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5093: real time 0.5203
MIXING: cpu time 0.0578: real time 0.0578
--------------------------------------------
LOOP: cpu time 125.8919: real time 125.9680
eigenvalue-minimisations : 12344
total energy-change (2. order) :-0.1476908E+04 (-0.1016309E+04)
number of electron 1526.0002316 magnetization
augmentation part 269.8072583 magnetization
Broyden mixing:
rms(total) = 0.23587E+03 rms(broyden)= 0.23587E+03
rms(prec ) = 0.23590E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5593
2.4296 2.4296 2.0475 1.7632 1.7632 1.1074 1.1074 0.9521 0.9521 0.8249
0.5812 0.5812 0.5520 0.5520 0.4694 0.4694 0.2091 0.3921 0.3921 0.3361
0.3361 0.1737 0.2925 0.2925 0.2602 0.2602 0.2636 0.2636 0.2013 0.2013
0.2182 0.2182 0.0667 0.1674 0.1994 0.1240 0.1251 0.1251 0.0419 0.0001
0.0507 0.1273 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662748.08828597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.64533359
PAW double counting = 234146.69684215 -232615.56819499
entropy T*S EENTRO = 0.02613813
eigenvalues EBANDS = -29349.91750927
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2656.80501310 eV
energy without entropy = -2656.83115124 energy(sigma->0) = -2656.81372581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2687: real time 0.2687
SETDIJ: cpu time 0.0497: real time 0.0496
EDDAV: cpu time 138.9664: real time 139.0113
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5165: real time 0.5236
MIXING: cpu time 0.0522: real time 0.0523
--------------------------------------------
LOOP: cpu time 139.8566: real time 139.9087
eigenvalue-minimisations : 14104
total energy-change (2. order) :-0.4395798E+09 (-0.5843471E+08)
number of electron 1522.4199214 magnetization
augmentation part 262.9771411 magnetization
Broyden mixing:
rms(total) = 0.57507E+03 rms(broyden)= 0.57507E+03
rms(prec ) = 0.57514E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5479
2.4546 2.4546 1.8166 1.7621 1.7621 1.1756 1.1756 0.9535 0.9535 0.8946
0.5839 0.5839 0.5516 0.5516 0.2091 0.4702 0.4702 0.3946 0.3946 0.1735
0.3161 0.3161 0.3113 0.3113 0.2600 0.2600 0.2658 0.2658 0.2073 0.2073
0.2182 0.2182 0.1674 0.1994 0.0667 0.1240 0.1251 0.1251 0.0419 0.0090
0.0003 0.0507 0.1285 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662735.19867731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.24276808
PAW double counting = 234643.70796648 -233113.83910202
entropy T*S EENTRO = 0.08647229
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1504: real time 0.1503
SETDIJ: cpu time 0.2038: real time 0.2038
EDDAV: cpu time 89.3382: real time 89.4064
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5057: real time 0.5119
MIXING: cpu time 0.0559: real time 0.0559
--------------------------------------------
LOOP: cpu time 90.2577: real time 90.3321
eigenvalue-minimisations : 8120
total energy-change (2. order) : 0.4389624E+09 (-0.9779434E+05)
number of electron 1517.9579233 magnetization
augmentation part 276.1517723 magnetization
Broyden mixing:
rms(total) = 0.22018E+02 rms(broyden)= 0.21999E+02
rms(prec ) = 0.22512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
2.2154 2.2154 2.4443 1.5265 1.2870 1.2870 0.6513 0.6513 0.7446 0.7446
0.5848 0.5848 0.4803 0.4803 0.1813 0.4145 0.3753 0.3753 0.2360 0.2360
0.0017 0.0012 0.0006 0.0585 0.0585 0.1534 0.1534 0.2751 0.2751 0.3162
0.0398 0.1147 0.0979 0.2561 0.2561 0.2219 0.2219 0.2072 0.2107 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662681.69804081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7149.71142833
PAW double counting = 235053.46960898 -233522.14375685
entropy T*S EENTRO = 0.16665458
eigenvalues EBANDS = -646896.20238406
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -620148.29582657 eV
energy without entropy = -620148.46248116 energy(sigma->0) = -620148.35137810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1870: real time 0.1870
SETDIJ: cpu time 0.0589: real time 0.0589
EDDAV: cpu time 102.6601: real time 102.7053
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5170: real time 0.5247
MIXING: cpu time 0.0480: real time 0.0480
--------------------------------------------
LOOP: cpu time 103.4749: real time 103.5277
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.1802992E+08 (-0.7859009E+06)
number of electron 1527.1639476 magnetization
augmentation part 275.4128003 magnetization
Broyden mixing:
rms(total) = 0.19050E+02 rms(broyden)= 0.19045E+02
rms(prec ) = 0.19663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5098
2.2313 2.2313 2.4158 1.5582 1.2782 1.2782 0.6500 0.6500 0.7453 0.7453
0.5828 0.5828 0.4803 0.4803 0.1825 0.3985 0.3790 0.3790 0.2334 0.2334
0.1412 0.1412 0.0170 0.0003 0.0220 0.0220 0.0546 0.0546 0.0752 0.0752
0.2743 0.2743 0.3173 0.1328 0.2198 0.2198 0.2565 0.2565 0.2082 0.2094
0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662797.60013358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.76344816
PAW double counting = 233912.43276540 -232376.92557617
entropy T*S EENTRO = -0.01817760
eigenvalues EBANDS = -18676687.35084809
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18650067.29785862 eV
energy without entropy =-18650067.27968103 energy(sigma->0) =-18650067.29179942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1513: real time 0.1513
SETDIJ: cpu time 0.0508: real time 0.0508
EDDAV: cpu time 93.3288: real time 93.3930
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.4636: real time 0.4728
MIXING: cpu time 0.0506: real time 0.0505
--------------------------------------------
LOOP: cpu time 94.0489: real time 94.1223
eigenvalue-minimisations : 8484
total energy-change (2. order) :-0.2844837E+10 (-0.2828706E+10)
number of electron 1626.3564604 magnetization
augmentation part 303.9855320 magnetization
Broyden mixing:
rms(total) = 0.26500E+03 rms(broyden)= 0.26499E+03
rms(prec ) = 0.26512E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4978
2.2437 2.2437 2.2205 1.6540 1.2688 1.2688 0.7582 0.7582 0.6578 0.6578
0.5785 0.5785 0.4780 0.4780 0.1824 0.3896 0.3819 0.3819 0.2232 0.2232
0.2745 0.2745 0.3189 0.1558 0.1558 0.0319 0.0300 0.0300 0.0003 0.0544
0.0544 0.0215 0.0593 0.2296 0.2296 0.2513 0.2513 0.1253 0.1022 0.2074
0.2100 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662542.49673511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.41112294
PAW double counting = 251252.91151581 -249684.15787705
entropy T*S EENTRO = -0.02114035
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1625: real time 0.1625
SETDIJ: cpu time 0.0729: real time 0.0729
EDDAV: cpu time 105.8795: real time 105.9228
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4728: real time 0.4832
MIXING: cpu time 0.0500: real time 0.0500
--------------------------------------------
LOOP: cpu time 106.6419: real time 106.6954
eigenvalue-minimisations : 10224
total energy-change (2. order) : 0.2857629E+10 (-0.4580463E+07)
number of electron 1466.2082399 magnetization
augmentation part 257.5096569 magnetization
Broyden mixing:
rms(total) = 0.56386E+02 rms(broyden)= 0.56288E+02
rms(prec ) = 0.58331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
2.2461 2.2461 2.2148 1.6939 1.2614 1.2614 0.6646 0.6646 0.7454 0.7454
0.5821 0.5821 0.4779 0.4779 0.1825 0.3872 0.3872 0.3784 0.3175 0.2742
0.2742 0.2235 0.2235 0.1556 0.1556 0.2509 0.2509 0.2298 0.2298 0.0410
0.0410 0.0223 0.0566 0.0566 0.0003 0.0198 0.0198 0.0566 0.1234 0.1039
0.2075 0.2099 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662460.96944438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7524.08625688
PAW double counting = 257647.61346773 -256095.67677869
entropy T*S EENTRO = 0.01121693
eigenvalues EBANDS = -5886065.30235059
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5858701.83696887 eV
energy without entropy = -5858701.84818580 energy(sigma->0) = -5858701.84070785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1401: real time 0.1400
SETDIJ: cpu time 0.0507: real time 0.0507
EDDAV: cpu time 94.7688: real time 94.8172
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4692: real time 0.4754
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 95.4836: real time 95.5382
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.9451518E+08 (-0.5320298E+08)
number of electron 1346.8323060 magnetization
augmentation part 213.4303711 magnetization
Broyden mixing:
rms(total) = 0.72148E+02 rms(broyden)= 0.72106E+02
rms(prec ) = 0.75187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
2.2158 2.2158 2.2189 1.6874 1.2776 1.2776 0.6983 0.6983 0.6968 0.6968
0.5883 0.5883 0.4809 0.4809 0.1825 0.3942 0.3942 0.3666 0.3156 0.2757
0.2757 0.2244 0.2244 0.0752 0.0752 0.1586 0.1586 0.2508 0.2508 0.2311
0.2311 0.0544 0.0544 0.0137 0.0003 0.0258 0.0258 0.0250 0.0556 0.1223
0.0998 0.2084 0.2100 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662656.39441192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7000.61407717
PAW double counting = 251722.58270468 -250180.33861125
entropy T*S EENTRO = -0.02914365
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1333: real time 0.1332
SETDIJ: cpu time 0.0533: real time 0.0532
EDDAV: cpu time 94.3188: real time 94.3671
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4926: real time 0.5014
MIXING: cpu time 0.0674: real time 0.0673
--------------------------------------------
LOOP: cpu time 95.0687: real time 95.1257
eigenvalue-minimisations : 8792
total energy-change (2. order) : 0.7342025E+08 (-0.3099456E+05)
number of electron 1293.6940585 magnetization
augmentation part 197.4513323 magnetization
Broyden mixing:
rms(total) = 0.56945E+02 rms(broyden)= 0.56932E+02
rms(prec ) = 0.62592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4481
2.4096 2.1540 1.3842 1.2401 1.2401 0.7879 0.7879 0.8312 0.8312 0.5255
0.5255 0.5392 0.1884 0.4150 0.3338 0.3338 0.2647 0.2647 0.0922 0.0922
0.0303 0.0303 0.0956 0.0956 0.0003 0.0036 0.0269 0.0269 0.0518 0.1163
0.1163 0.2997 0.2730 0.2730 0.1538 0.1740 0.2394 0.2394 0.2204 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -662846.41575377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6674.22710818
PAW double counting = 255697.32853353 -254146.02500107
entropy T*S EENTRO = -0.00316189
eigenvalues EBANDS = -26979756.03578497
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26953628.52339674 eV
energy without entropy =-26953628.52023485 energy(sigma->0) =-26953628.52234278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1488
SETDIJ: cpu time 0.0487: real time 0.0486
EDDAV: cpu time 92.2394: real time 92.2863
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.4613: real time 0.4699
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 92.9504: real time 93.0058
eigenvalue-minimisations : 8456
total energy-change (2. order) : 0.2957629E+07 (-0.2160428E+08)
number of electron 1190.6094948 magnetization
augmentation part 166.5048842 magnetization
Broyden mixing:
rms(total) = 0.55457E+02 rms(broyden)= 0.55413E+02
rms(prec ) = 0.62964E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4379
2.4289 2.1597 1.3903 1.2399 1.2399 0.7945 0.7945 0.8206 0.8206 0.5238
0.5238 0.5387 0.1883 0.4151 0.3342 0.3342 0.2646 0.2646 0.0961 0.0961
0.3002 0.2726 0.2726 0.2394 0.2394 0.2204 0.2172 0.1736 0.1545 0.1164
0.1164 0.0936 0.0936 0.0259 0.0259 0.0542 0.0021 0.0005 0.0236 0.0236
0.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -664196.90922862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6499.24683479
PAW double counting = 210566.40098664 -209039.78385455
entropy T*S EENTRO = -0.03477472
eigenvalues EBANDS = -24020576.35201271
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23995999.03138592 eV
energy without entropy =-23995998.99661120 energy(sigma->0) =-23995999.01979435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1615: real time 0.1615
SETDIJ: cpu time 0.0569: real time 0.0569
EDDAV: cpu time 95.5764: real time 95.6351
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.6542: real time 0.6683
MIXING: cpu time 0.0617: real time 0.0616
--------------------------------------------
LOOP: cpu time 96.5139: real time 96.5867
eigenvalue-minimisations : 8924
total energy-change (2. order) :-0.1211762E+09 (-0.1414592E+09)
number of electron 1099.1520095 magnetization
augmentation part 122.9686653 magnetization
Broyden mixing:
rms(total) = 0.56347E+02 rms(broyden)= 0.56301E+02
rms(prec ) = 0.65802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4301
2.4354 2.1612 1.3920 1.2441 1.2441 0.8159 0.8159 0.7945 0.7945 0.5191
0.5191 0.5386 0.1882 0.4153 0.3349 0.3349 0.2655 0.2655 0.0999 0.0999
0.2991 0.2701 0.2701 0.2408 0.2408 0.2197 0.2172 0.1726 0.1541 0.1154
0.1154 0.0953 0.0953 0.0345 0.0361 0.0361 0.0026 0.0003 0.0295 0.0295
0.0610 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -663902.23809981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6232.20892693
PAW double counting = 209095.15414076 -207562.59300905
entropy T*S EENTRO = -0.02235844
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1368: real time 0.1368
SETDIJ: cpu time 0.0532: real time 0.0531
EDDAV: cpu time 100.9866: real time 101.0402
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5724: real time 0.5781
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 101.8056: real time 101.8648
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.2006480E+09 (-0.9712662E+08)
number of electron 1068.6669656 magnetization
augmentation part 95.2493418 magnetization
Broyden mixing:
rms(total) = 0.58311E+02 rms(broyden)= 0.58297E+02
rms(prec ) = 0.68652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4198
2.4257 2.1605 1.3529 1.2511 1.2511 0.8107 0.8107 0.7963 0.7963 0.5224
0.5224 0.5395 0.4150 0.1875 0.3344 0.3344 0.2654 0.2654 0.3006 0.2701
0.2701 0.0990 0.0990 0.2410 0.2410 0.2198 0.2172 0.1726 0.1543 0.1158
0.1158 0.0955 0.0955 0.0460 0.0362 0.0362 0.0117 0.0613 0.0411 0.0339
0.0339 0.0000 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -663984.19407075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6021.62173076
PAW double counting = 209126.07857269 -207604.39196753
entropy T*S EENTRO = -0.01808886
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1423: real time 0.1423
SETDIJ: cpu time 0.0634: real time 0.0634
EDDAV: cpu time 101.9389: real time 101.9941
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4659: real time 0.4774
MIXING: cpu time 0.0554: real time 0.0554
--------------------------------------------
LOOP: cpu time 102.6702: real time 102.7368
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.2786993E+09 (-0.2648111E+08)
number of electron 1029.7675956 magnetization
augmentation part 78.5029740 magnetization
Broyden mixing:
rms(total) = 0.55850E+02 rms(broyden)= 0.55840E+02
rms(prec ) = 0.67186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4112
2.4134 2.1588 1.3292 1.2476 1.2476 0.8014 0.8014 0.8107 0.8107 0.5141
0.5141 0.5400 0.4139 0.1864 0.3385 0.3385 0.2644 0.2644 0.3002 0.2732
0.2732 0.1036 0.1036 0.2406 0.2406 0.2206 0.2164 0.1731 0.1547 0.0968
0.0968 0.1099 0.1099 0.0621 0.0621 0.0851 0.0295 0.0295 0.0414 0.0414
0.0268 0.0033 0.0023 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -664175.39614911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5966.33243171
PAW double counting = 210351.63584387 -208810.05901905
entropy T*S EENTRO = 0.01559284
eigenvalues EBANDS = -67145029.15671264
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67120948.22734913 eV
energy without entropy =-67120948.24294198 energy(sigma->0) =-67120948.23254675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.2043: real time 0.2043
SETDIJ: cpu time 0.0546: real time 0.0546
EDDAV: cpu time 105.8833: real time 105.9331
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 106.1457: real time 106.1955
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.1391042E+10 (-0.1895606E+09)
number of electron 1029.7675956 magnetization
augmentation part 78.5029740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 469161.92865271
-Hartree energ DENC = -664085.14202038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5889.22619432
PAW double counting = 210081.45315223 -208529.96803141
entropy T*S EENTRO = -0.00377649
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -73.3871 2 -74.0689 3 -73.8413 4 -73.7634 5 -74.6414
6 -74.4656 7 -73.2370 8 -74.1647 9 -75.0709 10 -72.4269
11 -72.3254 12 -73.1439 13 -73.2987 14 -73.8843 15 -73.4016
16 -73.9326 17 -73.6679 18 -71.8122 19 -74.1073 20 -74.8046
21 -74.2749 22 -74.5721 23 -72.5796 24 -72.9061 25 -72.6649
26 -73.9367 27 -72.1061 28 -74.6167 29 -75.4946 30 -73.3007
31 -71.5261 32 -75.1636 33 -74.3351 34 -72.8439 35 -73.8133
36 -74.5126 37 -73.8201 38 -74.9475 39 -67.7004 40 -74.3816
41 -74.6147 42 -73.4130 43 -70.1502 44 -74.7215 45 -74.1737
46 -73.0609 47 -72.1778 48 -73.2080 49 -73.7448 50 -78.8585
51 -72.8499 52 -71.5598 53 -73.4427 54 -75.3161 55 -73.7681
56 -74.2319 57 -74.4128 58 -72.4924 59 -73.6024 60 -73.5678
61 -72.4008 62 -72.6925 63 -74.3718 64 -72.8412 65 -73.0369
66 -73.9128 67 -77.7041 68 -74.4240 69 -75.4679 70 -72.7181
71 -72.6789 72 -73.1084 73 -73.4087 74 -72.2900 75 -71.9190
76 -73.2264 77 -72.6829 78 -74.7787 79 -73.6283 80 -75.3898
81 -74.5693 82 -72.4566 83 -72.5848 84 -73.8141 85 -72.5743
86 -73.8648 87 -72.9985 88 -73.5103 89 -73.0374 90 -72.7074
91 -72.8966 92 -75.3966 93 -74.1120 94 -74.4644 95 -75.8916
96 -72.7770 97 -74.1926 98 -73.7811 99 -68.1773 100 -73.4028
101 -74.1592 102 -73.2629 103 -74.2151 104 -73.4896 105 -73.7731
106 -72.5096 107 -73.6725 108 -74.1729 109-108.4035
E-fermi : 3.2125 XC(G=0): -6.8907 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 -6658.1021 2.00000
11 -3817.1831 2.00000
12 -2492.6593 2.00000
13 -2135.4446 2.00000
14 -1981.7466 2.00000
15 -1440.4062 2.00000
16 -1360.7790 2.00000
17 -1149.1065 2.00000
18 -821.3537 2.00000
19 -687.9428 2.00000
20 -626.3709 2.00000
21 -594.7587 2.00000
22 -560.1876 2.00000
23 -461.0142 2.00000
24 -435.1552 2.00000
25 -402.9285 2.00000
26 -389.3490 2.00000
27 -346.1495 2.00000
28 -310.5033 2.00000
29 -299.5129 2.00000
30 -278.5898 2.00000
31 -267.5377 2.00000
32 -244.8135 2.00000
33 -221.8613 2.00000
34 -216.9568 2.00000
35 -209.6487 2.00000
36 -196.8184 2.00000
37 -187.6860 2.00000
38 -182.1605 2.00000
39 -176.2017 2.00000
40 -170.0413 2.00000
41 -163.2648 2.00000
42 -154.2484 2.00000
43 -150.5579 2.00000
44 -143.5835 2.00000
45 -138.6471 2.00000
46 -135.5222 2.00000
47 -131.3671 2.00000
48 -127.2506 2.00000
49 -125.1740 2.00000
50 -121.3439 2.00000
51 -118.1562 2.00000
52 -116.6558 2.00000
53 -114.5820 2.00000
54 -111.8513 2.00000
55 -109.4942 2.00000
56 -106.4379 2.00000
57 -105.2256 2.00000
58 -103.0384 2.00000
59 -100.5933 2.00000
60 -98.9883 2.00000
61 -98.5155 2.00000
62 -97.4512 2.00000
63 -95.7064 2.00000
64 -93.1976 2.00000
65 -91.4706 2.00000
66 -90.1839 2.00000
67 -88.1756 2.00000
68 -87.5514 2.00000
69 -86.3986 2.00000
70 -85.6406 2.00000
71 -84.0733 2.00000
72 -82.6036 2.00000
73 -81.3327 2.00000
74 -80.7477 2.00000
75 -79.4976 2.00000
76 -78.9456 2.00000
77 -77.5594 2.00000
78 -77.1967 2.00000
79 -76.1442 2.00000
80 -75.6488 2.00000
81 -74.8138 2.00000
82 -74.0005 2.00000
83 -72.6318 2.00000
84 -72.0683 2.00000
85 -71.7873 2.00000
86 -71.4139 2.00000
87 -70.2518 2.00000
88 -70.0700 2.00000
89 -68.9216 2.00000
90 -68.5531 2.00000
91 -67.4118 2.00000
92 -67.1965 2.00000
93 -66.2095 2.00000
94 -65.8277 2.00000
95 -65.5264 2.00000
96 -65.2203 2.00000
97 -64.8327 2.00000
98 -64.1370 2.00000
99 -63.7918 2.00000
100 -62.8267 2.00000
101 -62.6313 2.00000
102 -62.0811 2.00000
103 -61.6765 2.00000
104 -61.4511 2.00000
105 -61.0261 2.00000
106 -60.8389 2.00000
107 -60.4564 2.00000
108 -59.9090 2.00000
109 -59.3778 2.00000
110 -59.0306 2.00000
111 -58.7622 2.00000
112 -58.5257 2.00000
113 -58.1600 2.00000
114 -57.9842 2.00000
115 -57.7606 2.00000
116 -57.4975 2.00000
117 -56.9937 2.00000
118 -56.5309 2.00000
119 -56.4618 2.00000
120 -56.3187 2.00000
121 -55.9116 2.00000
122 -55.4857 2.00000
123 -55.2287 2.00000
124 -55.0158 2.00000
125 -54.8149 2.00000
126 -54.5194 2.00000
127 -54.2140 2.00000
128 -53.8158 2.00000
129 -53.6599 2.00000
130 -53.5291 2.00000
131 -53.2602 2.00000
132 -52.8916 2.00000
133 -52.5233 2.00000
134 -52.1728 2.00000
135 -52.0951 2.00000
136 -51.6974 2.00000
137 -51.3873 2.00000
138 -51.1099 2.00000
139 -50.9528 2.00000
140 -50.4640 2.00000
141 -50.2370 2.00000
142 -49.7372 2.00000
143 -49.5074 2.00000
144 -49.1353 2.00000
145 -48.7910 2.00000
146 -48.6101 2.00000
147 -48.2035 2.00000
148 -47.7509 2.00000
149 -47.5223 2.00000
150 -46.7902 2.00000
151 -46.5060 2.00000
152 -46.1121 2.00000
153 -45.9948 2.00000
154 -45.3794 2.00000
155 -45.1868 2.00000
156 -44.6696 2.00000
157 -44.5610 2.00000
158 -44.0616 2.00000
159 -43.6558 2.00000
160 -43.1149 2.00000
161 -42.4705 2.00000
162 -41.8455 2.00000
163 -41.5712 2.00000
164 -41.2638 2.00000
165 -40.7324 2.00000
166 -40.5740 2.00000
167 -40.1692 2.00000
168 -39.9328 2.00000
169 -39.2900 2.00000
170 -38.6788 2.00000
171 -38.3375 2.00000
172 -37.7711 2.00000
173 -37.2462 2.00000
174 -37.1209 2.00000
175 -36.6112 2.00000
176 -36.1642 2.00000
177 -35.5903 2.00000
178 -35.3034 2.00000
179 -34.8734 2.00000
180 -34.7129 2.00000
181 -34.3710 2.00000
182 -33.8917 2.00000
183 -33.5114 2.00000
184 -32.9092 2.00000
185 -32.7195 2.00000
186 -32.4172 2.00000
187 -31.7981 2.00000
188 -31.3929 2.00000
189 -30.8095 2.00000
190 -30.2622 2.00000
191 -30.1100 2.00000
192 -29.7976 2.00000
193 -29.3934 2.00000
194 -29.1555 2.00000
195 -28.6804 2.00000
196 -28.4299 2.00000
197 -28.1187 2.00000
198 -27.7210 2.00000
199 -27.4772 2.00000
200 -26.8656 2.00000
201 -26.6986 2.00000
202 -26.1754 2.00000
203 -26.0123 2.00000
204 -25.4664 2.00000
205 -25.0358 2.00000
206 -24.7950 2.00000
207 -24.3296 2.00000
208 -24.0424 2.00000
209 -23.7131 2.00000
210 -23.4634 2.00000
211 -23.1275 2.00000
212 -22.4881 2.00000
213 -22.1136 2.00000
214 -21.8094 2.00000
215 -21.5126 2.00000
216 -21.2987 2.00000
217 -20.9084 2.00000
218 -20.5822 2.00000
219 -20.2679 2.00000
220 -20.0233 2.00000
221 -19.7520 2.00000
222 -19.4226 2.00000
223 -19.1499 2.00000
224 -18.8759 2.00000
225 -18.5291 2.00000
226 -18.2616 2.00000
227 -18.0946 2.00000
228 -17.9353 2.00000
229 -17.6084 2.00000
230 -17.2289 2.00000
231 -17.0745 2.00000
232 -16.7326 2.00000
233 -16.6040 2.00000
234 -16.0982 2.00000
235 -15.9892 2.00000
236 -15.8732 2.00000
237 -15.7033 2.00000
238 -15.3609 2.00000
239 -15.0174 2.00000
240 -14.8432 2.00000
241 -14.6440 2.00000
242 -14.5398 2.00000
243 -14.4380 2.00000
244 -14.3485 2.00000
245 -14.0334 2.00000
246 -13.9594 2.00000
247 -13.7859 2.00000
248 -13.7101 2.00000
249 -13.5581 2.00000
250 -13.2561 2.00000
251 -13.1440 2.00000
252 -12.9440 2.00000
253 -12.7811 2.00000
254 -12.6964 2.00000
255 -12.5843 2.00000
256 -12.3948 2.00000
257 -12.2193 2.00000
258 -12.0329 2.00000
259 -11.7961 2.00000
260 -11.6454 2.00000
261 -11.5430 2.00000
262 -11.3316 2.00000
263 -11.2690 2.00000
264 -11.1503 2.00000
265 -11.0705 2.00000
266 -10.8348 2.00000
267 -10.6828 2.00000
268 -10.5139 2.00000
269 -10.4640 2.00000
270 -10.3226 2.00000
271 -10.1757 2.00000
272 -10.1332 2.00000
273 -9.8858 2.00000
274 -9.8742 2.00000
275 -9.8197 2.00000
276 -9.7277 2.00000
277 -9.5962 2.00000
278 -9.5405 2.00000
279 -9.3701 2.00000
280 -9.2469 2.00000
281 -9.1168 2.00000
282 -9.0098 2.00000
283 -8.8417 2.00000
284 -8.8277 2.00000
285 -8.6500 2.00000
286 -8.5709 2.00000
287 -8.5440 2.00000
288 -8.4410 2.00000
289 -8.3420 2.00000
290 -8.2586 2.00000
291 -8.1759 2.00000
292 -8.0814 2.00000
293 -8.0126 2.00000
294 -7.9509 2.00000
295 -7.8341 2.00000
296 -7.7764 2.00000
297 -7.6827 2.00000
298 -7.6302 2.00000
299 -7.4652 2.00000
300 -7.3888 2.00000
301 -7.2758 2.00000
302 -7.2134 2.00000
303 -7.1269 2.00000
304 -6.9798 2.00000
305 -6.9541 2.00000
306 -6.9104 2.00000
307 -6.8515 2.00000
308 -6.7605 2.00000
309 -6.6989 2.00000
310 -6.6186 2.00000
311 -6.5182 2.00000
312 -6.4903 2.00000
313 -6.3969 2.00000
314 -6.3630 2.00000
315 -6.2149 2.00000
316 -6.1616 2.00000
317 -6.0957 2.00000
318 -6.0190 2.00000
319 -5.9562 2.00000
320 -5.9169 2.00000
321 -5.8737 2.00000
322 -5.7876 2.00000
323 -5.7151 2.00000
324 -5.6376 2.00000
325 -5.5644 2.00000
326 -5.5146 2.00000
327 -5.4890 2.00000
328 -5.4365 2.00000
329 -5.3762 2.00000
330 -5.2998 2.00000
331 -5.2397 2.00000
332 -5.2145 2.00000
333 -5.1274 2.00000
334 -5.0904 2.00000
335 -5.0094 2.00000
336 -4.9722 2.00000
337 -4.9116 2.00000
338 -4.8759 2.00000
339 -4.8177 2.00000
340 -4.7550 2.00000
341 -4.7374 2.00000
342 -4.6967 2.00000
343 -4.6312 2.00000
344 -4.5336 2.00000
345 -4.4911 2.00000
346 -4.4657 2.00000
347 -4.4229 2.00000
348 -4.3699 2.00000
349 -4.3232 2.00000
350 -4.2486 2.00000
351 -4.2125 2.00000
352 -4.1741 2.00000
353 -4.1589 2.00000
354 -4.1097 2.00000
355 -4.0811 2.00000
356 -4.0319 2.00000
357 -3.9392 2.00000
358 -3.9177 2.00000
359 -3.9050 2.00000
360 -3.8687 2.00000
361 -3.7928 2.00000
362 -3.7394 2.00000
363 -3.7030 2.00000
364 -3.6583 2.00000
365 -3.6248 2.00000
366 -3.5998 2.00000
367 -3.5668 2.00000
368 -3.5061 2.00000
369 -3.4777 2.00000
370 -3.4392 2.00000
371 -3.3957 2.00000
372 -3.3507 2.00000
373 -3.3002 2.00000
374 -3.2694 2.00000
375 -3.2546 2.00000
376 -3.2018 2.00000
377 -3.1575 2.00000
378 -3.1114 2.00000
379 -3.0743 2.00000
380 -3.0211 2.00000
381 -2.9902 2.00000
382 -2.9741 2.00000
383 -2.9249 2.00000
384 -2.8945 2.00000
385 -2.8539 2.00000
386 -2.8379 2.00000
387 -2.7962 2.00000
388 -2.7658 2.00000
389 -2.7316 2.00000
390 -2.6862 2.00000
391 -2.6646 2.00000
392 -2.6459 2.00000
393 -2.5910 2.00000
394 -2.5674 2.00000
395 -2.5532 2.00000
396 -2.5349 2.00000
397 -2.4813 2.00000
398 -2.4620 2.00000
399 -2.4293 2.00000
400 -2.4009 2.00000
401 -2.3584 2.00000
402 -2.3301 2.00000
403 -2.2966 2.00000
404 -2.2787 2.00000
405 -2.2549 2.00000
406 -2.2348 2.00000
407 -2.1949 2.00000
408 -2.1755 2.00000
409 -2.1504 2.00000
410 -2.1061 2.00000
411 -2.0991 2.00000
412 -2.0690 2.00000
413 -2.0261 2.00000
414 -2.0205 2.00000
415 -1.9790 2.00000
416 -1.9453 2.00000
417 -1.9315 2.00000
418 -1.9003 2.00000
419 -1.8720 2.00000
420 -1.8566 2.00000
421 -1.8268 2.00000
422 -1.8066 2.00000
423 -1.7870 2.00000
424 -1.7524 2.00000
425 -1.7318 2.00000
426 -1.7134 2.00000
427 -1.6974 2.00000
428 -1.6789 2.00000
429 -1.6478 2.00000
430 -1.6368 2.00000
431 -1.6108 2.00000
432 -1.5890 2.00000
433 -1.5829 2.00000
434 -1.5694 2.00000
435 -1.5407 2.00000
436 -1.5309 2.00000
437 -1.5157 2.00000
438 -1.4992 2.00000
439 -1.4637 2.00000
440 -1.4477 2.00000
441 -1.4409 2.00000
442 -1.4286 2.00000
443 -1.4163 2.00000
444 -1.4021 2.00000
445 -1.3840 2.00000
446 -1.3515 2.00000
447 -1.3383 2.00000
448 -1.3218 2.00000
449 -1.3103 2.00000
450 -1.2892 2.00000
451 -1.2787 2.00000
452 -1.2612 2.00000
453 -1.2520 2.00000
454 -1.2405 2.00000
455 -1.2275 2.00000
456 -1.2076 2.00000
457 -1.1890 2.00000
458 -1.1806 2.00000
459 -1.1712 2.00000
460 -1.1555 2.00000
461 -1.1479 2.00000
462 -1.1262 2.00000
463 -1.1195 2.00000
464 -1.0995 2.00000
465 -1.0875 2.00000
466 -1.0779 2.00000
467 -1.0618 2.00000
468 -1.0521 2.00000
469 -1.0279 2.00000
470 -1.0219 2.00000
471 -1.0065 2.00000
472 -1.0039 2.00000
473 -0.9871 2.00000
474 -0.9784 2.00000
475 -0.9623 2.00000
476 -0.9512 2.00000
477 -0.9402 2.00000
478 -0.9359 2.00000
479 -0.9299 2.00000
480 -0.9230 2.00000
481 -0.9065 2.00000
482 -0.8979 2.00000
483 -0.8866 2.00000
484 -0.8738 2.00000
485 -0.8656 2.00000
486 -0.8623 2.00000
487 -0.8521 2.00000
488 -0.8407 2.00000
489 -0.8305 2.00000
490 -0.8174 2.00000
491 -0.8147 2.00000
492 -0.8068 2.00000
493 -0.7995 2.00000
494 -0.7870 2.00000
495 -0.7815 2.00000
496 -0.7735 2.00000
497 -0.7597 2.00000
498 -0.7478 2.00000
499 -0.7445 2.00000
500 -0.7337 2.00000
501 -0.7124 2.00000
502 -0.7083 2.00000
503 -0.7068 2.00000
504 -0.6960 2.00000
505 -0.6845 2.00000
506 -0.6765 2.00000
507 -0.6694 2.00000
508 -0.6636 2.00000
509 -0.6587 2.00000
510 -0.6499 2.00000
511 -0.6344 2.00000
512 -0.6251 2.00000
513 -0.6181 2.00000
514 -0.6132 2.00000
515 -0.6073 2.00000
516 -0.6009 2.00000
517 -0.5958 2.00000
518 -0.5839 2.00000
519 -0.5785 2.00000
520 -0.5710 2.00000
521 -0.5652 2.00000
522 -0.5581 2.00000
523 -0.5491 2.00000
524 -0.5425 2.00000
525 -0.5377 2.00000
526 -0.5315 2.00000
527 -0.5283 2.00000
528 -0.5143 2.00000
529 -0.5080 2.00000
530 -0.5036 2.00000
531 -0.4967 2.00000
532 -0.4927 2.00000
533 -0.4845 2.00000
534 -0.4764 2.00000
535 -0.4741 2.00000
536 -0.4697 2.00000
537 -0.4638 2.00000
538 -0.4560 2.00000
539 -0.4510 2.00000
540 -0.4460 2.00000
541 -0.4421 2.00000
542 -0.4383 2.00000
543 -0.4335 2.00000
544 -0.4281 2.00000
545 -0.4169 2.00000
546 -0.4150 2.00000
547 -0.4075 2.00000
548 -0.3992 2.00000
549 -0.3951 2.00000
550 -0.3923 2.00000
551 -0.3869 2.00000
552 -0.3841 2.00000
553 -0.3768 2.00000
554 -0.3695 2.00000
555 -0.3638 2.00000
556 -0.3593 2.00000
557 -0.3558 2.00000
558 -0.3520 2.00000
559 -0.3481 2.00000
560 -0.3419 2.00000
561 -0.3374 2.00000
562 -0.3319 2.00000
563 -0.3281 2.00000
564 -0.3238 2.00000
565 -0.3208 2.00000
566 -0.3161 2.00000
567 -0.3112 2.00000
568 -0.3065 2.00000
569 -0.3032 2.00000
570 -0.2993 2.00000
571 -0.2966 2.00000
572 -0.2932 2.00000
573 -0.2864 2.00000
574 -0.2824 2.00000
575 -0.2799 2.00000
576 -0.2776 2.00000
577 -0.2727 2.00000
578 -0.2689 2.00000
579 -0.2657 2.00000
580 -0.2630 2.00000
581 -0.2602 2.00000
582 -0.2551 2.00000
583 -0.2517 2.00000
584 -0.2480 2.00000
585 -0.2464 2.00000
586 -0.2421 2.00000
587 -0.2386 2.00000
588 -0.2351 2.00000
589 -0.2342 2.00000
590 -0.2304 2.00000
591 -0.2276 2.00000
592 -0.2246 2.00000
593 -0.2217 2.00000
594 -0.2162 2.00000
595 -0.2139 2.00000
596 -0.2082 2.00000
597 -0.2051 2.00000
598 -0.2015 2.00000
599 -0.1991 2.00000
600 -0.1965 2.00000
601 -0.1928 2.00000
602 -0.1899 2.00000
603 -0.1839 2.00000
604 -0.1806 2.00000
605 -0.1791 2.00000
606 -0.1757 2.00000
607 -0.1712 2.00000
608 -0.1705 2.00000
609 -0.1682 2.00000
610 -0.1642 2.00000
611 -0.1621 2.00000
612 -0.1569 2.00000
613 -0.1555 2.00000
614 -0.1531 2.00000
615 -0.1488 2.00000
616 -0.1441 2.00000
617 -0.1437 2.00000
618 -0.1402 2.00000
619 -0.1365 2.00000
620 -0.1344 2.00000
621 -0.1329 2.00000
622 -0.1303 2.00000
623 -0.1273 2.00000
624 -0.1257 2.00000
625 -0.1227 2.00000
626 -0.1197 2.00000
627 -0.1164 2.00000
628 -0.1150 2.00000
629 -0.1105 2.00000
630 -0.1085 2.00000
631 -0.1058 2.00000
632 -0.1031 2.00000
633 -0.1015 2.00000
634 -0.0982 2.00000
635 -0.0955 2.00000
636 -0.0943 2.00000
637 -0.0912 2.00000
638 -0.0905 2.00000
639 -0.0877 2.00000
640 -0.0840 2.00000
641 -0.0819 2.00000
642 -0.0800 2.00000
643 -0.0767 2.00000
644 -0.0752 2.00000
645 -0.0712 2.00000
646 -0.0677 2.00000
647 -0.0648 2.00000
648 -0.0615 2.00000
649 -0.0602 2.00000
650 -0.0579 2.00000
651 -0.0553 2.00000
652 -0.0512 2.00000
653 -0.0475 2.00000
654 -0.0450 2.00000
655 -0.0416 2.00000
656 -0.0364 2.00000
657 -0.0329 2.00000
658 -0.0299 2.00000
659 -0.0251 2.00000
660 -0.0219 2.00000
661 -0.0162 2.00000
662 -0.0101 2.00000
663 -0.0033 2.00000
664 -0.0001 2.00000
665 0.0041 2.00000
666 0.0124 2.00000
667 0.0142 2.00000
668 0.0230 2.00000
669 0.0278 2.00000
670 0.0310 2.00000
671 0.0378 2.00000
672 0.0425 2.00000
673 0.0510 2.00000
674 0.0551 2.00000
675 0.0667 2.00000
676 0.0717 2.00000
677 0.0866 2.00000
678 0.0891 2.00000
679 0.1004 2.00000
680 0.1069 2.00000
681 0.1278 2.00000
682 0.1426 2.00000
683 0.1472 2.00000
684 0.1529 2.00000
685 0.1662 2.00000
686 0.1731 2.00000
687 0.1831 2.00000
688 0.1907 2.00000
689 0.2033 2.00000
690 0.2139 2.00000
691 0.2342 2.00000
692 0.2413 2.00000
693 0.2470 2.00000
694 0.2605 2.00000
695 0.2726 2.00000
696 0.2967 2.00000
697 0.3179 2.00000
698 0.3223 2.00000
699 0.3484 2.00000
700 0.3583 2.00000
701 0.3843 2.00000
702 0.3940 2.00000
703 0.4140 2.00000
704 0.4239 2.00000
705 0.4564 2.00000
706 0.4681 2.00000
707 0.5028 2.00000
708 0.5215 2.00000
709 0.5457 2.00000
710 0.5485 2.00000
711 0.5788 2.00000
712 0.6008 2.00000
713 0.6201 2.00000
714 0.6282 2.00000
715 0.6907 2.00000
716 0.7061 2.00000
717 0.7213 2.00000
718 0.7759 2.00000
719 0.7950 2.00000
720 0.8187 2.00000
721 0.8472 2.00000
722 0.8833 2.00000
723 0.9121 2.00000
724 0.9473 2.00000
725 0.9611 2.00000
726 1.0029 2.00000
727 1.0456 2.00000
728 1.0620 2.00000
729 1.0866 2.00000
730 1.1165 2.00000
731 1.1579 2.00000
732 1.2288 2.00000
733 1.2764 2.00000
734 1.3050 2.00000
735 1.3489 2.00000
736 1.4166 2.00000
737 1.4373 2.00000
738 1.4601 2.00000
739 1.5209 2.00000
740 1.5784 2.00000
741 1.6071 2.00000
742 1.6818 2.00000
743 1.7162 2.00000
744 1.7983 2.00000
745 1.8589 2.00000
746 1.9256 2.00000
747 1.9994 2.00000
748 2.0316 2.00000
749 2.1419 2.00000
750 2.1583 2.00000
751 2.2653 2.00000
752 2.3583 2.00000
753 2.4631 2.00000
754 2.4856 2.00000
755 2.5580 2.00004
756 2.6418 2.00041
757 2.6728 2.00091
758 2.6865 2.00127
759 2.7870 2.01037
760 2.8257 2.01967
761 2.8657 2.03421
762 2.9763 2.07029
763 3.0844 1.87460
764 3.2019 1.08903
765 3.2766 0.48671
766 3.3433 0.11437
767 3.4331 -0.06558
768 3.5215 -0.05119
769 3.5688 -0.03031
770 3.6430 -0.00947
771 3.7625 -0.00071
772 3.8315 -0.00011
773 3.8846 -0.00002
774 4.0699 -0.00000
775 4.1638 -0.00000
776 4.3052 -0.00000
777 4.4299 -0.00000
778 4.6675 -0.00000
779 4.7549 -0.00000
780 4.9224 -0.00000
781 5.0021 -0.00000
782 5.0620 -0.00000
783 5.2427 -0.00000
784 5.4279 -0.00000
785 5.5888 -0.00000
786 5.7558 -0.00000
787 5.8652 -0.00000
788 6.0056 -0.00000
789 6.1820 -0.00000
790 6.2271 -0.00000
791 6.3952 -0.00000
792 6.5452 -0.00000
793 6.7310 -0.00000
794 6.9226 -0.00000
795 7.0709 -0.00000
796 7.2981 -0.00000
797 7.5131 -0.00000
798 7.6251 -0.00000
799 7.7971 -0.00000
800 8.0084 -0.00000
801 8.4116 -0.00000
802 8.5094 -0.00000
803 8.7430 0.00000
804 9.0804 0.00000
805 9.3837 0.00000
806 9.6013 0.00000
807 9.9844 0.00000
808 10.1271 0.00000
809 10.5039 0.00000
810 10.7442 0.00000
811 11.1806 0.00000
812 11.3303 0.00000
813 11.4509 0.00000
814 12.2226 0.00000
815 12.3559 0.00000
816 12.6924 0.00000
817 13.2760 0.00000
818 13.9129 0.00000
819 14.4031 0.00000
820 14.7602 0.00000
821 15.0580 0.00000
822 16.0948 0.00000
823 16.6859 0.00000
824 17.3025 0.00000
825 17.9439 0.00000
826 18.3390 0.00000
827 18.7778 0.00000
828 19.7386 0.00000
829 20.0124 0.00000
830 20.4724 0.00000
831 21.1292 0.00000
832 21.6836 0.00000
833 22.2662 0.00000
834 23.5213 0.00000
835 23.9473 0.00000
836 24.9406 0.00000
837 26.1409 0.00000
838 26.3232 0.00000
839 27.4437 0.00000
840 28.3794 0.00000
841 29.6591 0.00000
842 30.7065 0.00000
843 32.0094 0.00000
844 32.5255 0.00000
845 33.0141 0.00000
846 33.8874 0.00000
847 36.6318 0.00000
848 38.1035 0.00000
849 38.9947 0.00000
850 40.4241 0.00000
851 42.4596 0.00000
852 44.4807 0.00000
853 45.7167 0.00000
854 46.1669 0.00000
855 47.6696 0.00000
856 48.4875 0.00000
857 51.6535 0.00000
858 52.6046 0.00000
859 54.3403 0.00000
860 58.3059 0.00000
861 60.4152 0.00000
862 63.9759 0.00000
863 66.4186 0.00000
864 67.8052 0.00000
865 71.4404 0.00000
866 74.1186 0.00000
867 78.8092 0.00000
868 79.8412 0.00000
869 84.4120 0.00000
870 87.4446 0.00000
871 93.2054 0.00000
872 97.0352 0.00000
873 103.1385 0.00000
874 104.8170 0.00000
875 111.4670 0.00000
876 112.9918 0.00000
877 121.2148 0.00000
878 126.3553 0.00000
879 132.2100 0.00000
880 144.8554 0.00000
881 153.1225 0.00000
882 172.5919 0.00000
883 180.8663 0.00000
884 184.7471 0.00000
885 189.1962 0.00000
886 205.2535 0.00000
887 216.2300 0.00000
888 232.5675 0.00000
889 258.6612 0.00000
890 287.1125 0.00000
891 300.7680 0.00000
892 315.9471 0.00000
893 349.0476 0.00000
894 374.8872 0.00000
895 405.2800 0.00000
896 453.2643 0.00000
897 496.4086 0.00000
898 516.3435 0.00000
899 569.9899 0.00000
900 599.5746 0.00000
901 718.0472 0.00000
902 955.2244 0.00000
903 1235.9863 0.00000
904 1428.2544 0.00000
905 2340.6541 0.00000
906 3806.2091 0.00000
907 6624.3198 0.00000
908 9482.8935 0.00000
909 12865.1380 0.00000
910 16785.2300 0.00000
911 19719.4671 0.00000
912 32132.1993 0.00000
913 46100.5944 0.00000
914 76979.0131 0.00000
915 ********** 0.00000
916 ********** 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 ********** 2.00000
23 ********** 2.00000
24 -9419.1196 2.00000
25 -8980.3885 2.00000
26 -8196.3731 2.00000
27 -7279.8226 2.00000
28 -7022.6327 2.00000
29 -6031.0505 2.00000
30 -5582.2123 2.00000
31 -5248.1042 2.00000
32 -4976.1619 2.00000
33 -4757.8642 2.00000
34 -3397.0959 2.00000
35 -3101.1899 2.00000
36 -2697.8958 2.00000
37 -2481.4032 2.00000
38 -2110.7051 2.00000
39 -1996.0107 2.00000
40 -1812.9900 2.00000
41 -1767.9762 2.00000
42 -1731.8849 2.00000
43 -1550.3703 2.00000
44 -1512.3498 2.00000
45 -1254.8029 2.00000
46 -1234.2745 2.00000
47 -1105.6672 2.00000
48 -1033.3311 2.00000
49 -952.4998 2.00000
50 -920.0383 2.00000
51 -845.3439 2.00000
52 -794.0910 2.00000
53 -725.2751 2.00000
54 -679.4879 2.00000
55 -635.4783 2.00000
56 -613.8578 2.00000
57 -604.5497 2.00000
58 -585.7752 2.00000
59 -533.2944 2.00000
60 -504.0955 2.00000
61 -487.9177 2.00000
62 -477.7332 2.00000
63 -444.0453 2.00000
64 -391.3690 2.00000
65 -380.7429 2.00000
66 -365.3118 2.00000
67 -357.5785 2.00000
68 -346.5496 2.00000
69 -326.4285 2.00000
70 -305.8059 2.00000
71 -287.9629 2.00000
72 -274.8048 2.00000
73 -270.5310 2.00000
74 -260.4663 2.00000
75 -254.1014 2.00000
76 -245.3138 2.00000
77 -233.6209 2.00000
78 -229.4420 2.00000
79 -212.0166 2.00000
80 -205.6257 2.00000
81 -202.0227 2.00000
82 -198.4732 2.00000
83 -186.3364 2.00000
84 -181.4586 2.00000
85 -179.1956 2.00000
86 -172.5281 2.00000
87 -168.0722 2.00000
88 -165.6044 2.00000
89 -163.8720 2.00000
90 -157.0324 2.00000
91 -152.6506 2.00000
92 -150.4417 2.00000
93 -146.6440 2.00000
94 -142.6222 2.00000
95 -140.1461 2.00000
96 -138.4287 2.00000
97 -135.9560 2.00000
98 -133.5081 2.00000
99 -131.0643 2.00000
100 -129.2066 2.00000
101 -127.4597 2.00000
102 -121.8689 2.00000
103 -119.3530 2.00000
104 -117.3123 2.00000
105 -115.2183 2.00000
106 -112.9786 2.00000
107 -111.5068 2.00000
108 -109.7924 2.00000
109 -109.5435 2.00000
110 -106.7212 2.00000
111 -104.6449 2.00000
112 -103.2646 2.00000
113 -102.7211 2.00000
114 -101.1743 2.00000
115 -99.9079 2.00000
116 -98.3780 2.00000
117 -97.1024 2.00000
118 -95.3892 2.00000
119 -94.0564 2.00000
120 -91.8927 2.00000
121 -90.8911 2.00000
122 -89.3376 2.00000
123 -88.2417 2.00000
124 -87.4491 2.00000
125 -85.1859 2.00000
126 -84.3934 2.00000
127 -83.8885 2.00000
128 -83.3638 2.00000
129 -81.7581 2.00000
130 -80.3395 2.00000
131 -78.7968 2.00000
132 -78.1909 2.00000
133 -77.5094 2.00000
134 -77.0203 2.00000
135 -76.2304 2.00000
136 -75.4340 2.00000
137 -74.6552 2.00000
138 -74.0103 2.00000
139 -73.1601 2.00000
140 -72.7020 2.00000
141 -71.5184 2.00000
142 -70.7620 2.00000
143 -70.2135 2.00000
144 -69.5101 2.00000
145 -69.1045 2.00000
146 -68.4927 2.00000
147 -68.1336 2.00000
148 -67.5508 2.00000
149 -67.0427 2.00000
150 -66.2952 2.00000
151 -65.6155 2.00000
152 -65.0679 2.00000
153 -64.3930 2.00000
154 -63.8728 2.00000
155 -63.3213 2.00000
156 -62.5886 2.00000
157 -62.1832 2.00000
158 -61.3498 2.00000
159 -61.1268 2.00000
160 -60.7160 2.00000
161 -60.0946 2.00000
162 -59.7265 2.00000
163 -59.0949 2.00000
164 -58.9099 2.00000
165 -58.4391 2.00000
166 -57.9464 2.00000
167 -57.4342 2.00000
168 -57.0425 2.00000
169 -56.5788 2.00000
170 -56.3286 2.00000
171 -56.0793 2.00000
172 -55.7371 2.00000
173 -55.3867 2.00000
174 -55.1531 2.00000
175 -54.8242 2.00000
176 -54.4417 2.00000
177 -54.3324 2.00000
178 -53.9841 2.00000
179 -53.6301 2.00000
180 -53.3794 2.00000
181 -53.0021 2.00000
182 -52.6935 2.00000
183 -52.5420 2.00000
184 -52.2365 2.00000
185 -52.0161 2.00000
186 -51.7229 2.00000
187 -51.5396 2.00000
188 -51.0638 2.00000
189 -50.8169 2.00000
190 -50.4587 2.00000
191 -50.2065 2.00000
192 -49.8339 2.00000
193 -49.3375 2.00000
194 -49.0914 2.00000
195 -48.7680 2.00000
196 -48.3729 2.00000
197 -48.1816 2.00000
198 -47.8970 2.00000
199 -47.6456 2.00000
200 -47.1806 2.00000
201 -46.8039 2.00000
202 -46.2031 2.00000
203 -46.0928 2.00000
204 -45.6318 2.00000
205 -45.4474 2.00000
206 -45.1946 2.00000
207 -44.5355 2.00000
208 -44.3235 2.00000
209 -43.9474 2.00000
210 -43.5883 2.00000
211 -43.2894 2.00000
212 -42.9031 2.00000
213 -42.8167 2.00000
214 -42.3556 2.00000
215 -41.8858 2.00000
216 -41.7493 2.00000
217 -41.1666 2.00000
218 -40.8001 2.00000
219 -40.4781 2.00000
220 -40.3179 2.00000
221 -39.8712 2.00000
222 -39.6506 2.00000
223 -39.4191 2.00000
224 -39.0290 2.00000
225 -38.7595 2.00000
226 -38.2690 2.00000
227 -37.8878 2.00000
228 -37.2091 2.00000
229 -36.9524 2.00000
230 -36.8407 2.00000
231 -36.5302 2.00000
232 -36.2001 2.00000
233 -35.7244 2.00000
234 -35.3371 2.00000
235 -34.7834 2.00000
236 -34.4670 2.00000
237 -34.3702 2.00000
238 -34.1159 2.00000
239 -33.6487 2.00000
240 -33.3347 2.00000
241 -33.2313 2.00000
242 -32.9412 2.00000
243 -32.4820 2.00000
244 -32.1055 2.00000
245 -31.8796 2.00000
246 -31.6542 2.00000
247 -31.2819 2.00000
248 -30.7444 2.00000
249 -30.4549 2.00000
250 -30.1293 2.00000
251 -29.7943 2.00000
252 -29.6590 2.00000
253 -29.4707 2.00000
254 -28.9061 2.00000
255 -28.6910 2.00000
256 -28.4538 2.00000
257 -28.2075 2.00000
258 -27.9529 2.00000
259 -27.4143 2.00000
260 -27.2381 2.00000
261 -26.8430 2.00000
262 -26.4202 2.00000
263 -26.1236 2.00000
264 -25.8972 2.00000
265 -25.7258 2.00000
266 -25.5153 2.00000
267 -25.1263 2.00000
268 -24.9775 2.00000
269 -24.6376 2.00000
270 -24.3130 2.00000
271 -24.2896 2.00000
272 -23.7505 2.00000
273 -23.6685 2.00000
274 -23.4550 2.00000
275 -23.0112 2.00000
276 -22.8402 2.00000
277 -22.7251 2.00000
278 -22.5311 2.00000
279 -22.2225 2.00000
280 -21.9023 2.00000
281 -21.8041 2.00000
282 -21.5460 2.00000
283 -21.1826 2.00000
284 -21.0800 2.00000
285 -20.7953 2.00000
286 -20.6580 2.00000
287 -20.5814 2.00000
288 -20.3756 2.00000
289 -20.2540 2.00000
290 -19.9555 2.00000
291 -19.8774 2.00000
292 -19.7469 2.00000
293 -19.5997 2.00000
294 -19.4205 2.00000
295 -19.2719 2.00000
296 -19.0625 2.00000
297 -18.9586 2.00000
298 -18.7862 2.00000
299 -18.6512 2.00000
300 -18.4434 2.00000
301 -18.2783 2.00000
302 -18.1776 2.00000
303 -18.0340 2.00000
304 -17.9121 2.00000
305 -17.7906 2.00000
306 -17.6341 2.00000
307 -17.4285 2.00000
308 -17.3533 2.00000
309 -17.1766 2.00000
310 -17.0953 2.00000
311 -16.7742 2.00000
312 -16.6769 2.00000
313 -16.4879 2.00000
314 -16.3574 2.00000
315 -16.1747 2.00000
316 -15.9907 2.00000
317 -15.9079 2.00000
318 -15.7538 2.00000
319 -15.5478 2.00000
320 -15.4608 2.00000
321 -15.3649 2.00000
322 -15.2085 2.00000
323 -15.1835 2.00000
324 -15.0241 2.00000
325 -14.7606 2.00000
326 -14.6499 2.00000
327 -14.5254 2.00000
328 -14.4577 2.00000
329 -14.2678 2.00000
330 -14.1397 2.00000
331 -14.0233 2.00000
332 -13.9818 2.00000
333 -13.8615 2.00000
334 -13.6564 2.00000
335 -13.5290 2.00000
336 -13.3630 2.00000
337 -13.3337 2.00000
338 -13.2023 2.00000
339 -13.0408 2.00000
340 -12.9622 2.00000
341 -12.8898 2.00000
342 -12.7225 2.00000
343 -12.6966 2.00000
344 -12.5395 2.00000
345 -12.4879 2.00000
346 -12.3161 2.00000
347 -12.1997 2.00000
348 -12.1196 2.00000
349 -12.0151 2.00000
350 -11.8852 2.00000
351 -11.7353 2.00000
352 -11.6351 2.00000
353 -11.5485 2.00000
354 -11.4467 2.00000
355 -11.3525 2.00000
356 -11.2649 2.00000
357 -11.1367 2.00000
358 -11.0319 2.00000
359 -10.9403 2.00000
360 -10.8630 2.00000
361 -10.7461 2.00000
362 -10.6650 2.00000
363 -10.5929 2.00000
364 -10.4679 2.00000
365 -10.3229 2.00000
366 -10.2916 2.00000
367 -10.1763 2.00000
368 -10.1163 2.00000
369 -10.0121 2.00000
370 -9.8699 2.00000
371 -9.7330 2.00000
372 -9.6936 2.00000
373 -9.6596 2.00000
374 -9.5619 2.00000
375 -9.4759 2.00000
376 -9.4111 2.00000
377 -9.3370 2.00000
378 -9.2926 2.00000
379 -9.1809 2.00000
380 -9.1322 2.00000
381 -9.0128 2.00000
382 -8.8996 2.00000
383 -8.7964 2.00000
384 -8.7202 2.00000
385 -8.6811 2.00000
386 -8.6568 2.00000
387 -8.5910 2.00000
388 -8.5139 2.00000
389 -8.4578 2.00000
390 -8.4130 2.00000
391 -8.3135 2.00000
392 -8.2735 2.00000
393 -8.2339 2.00000
394 -8.1503 2.00000
395 -8.0850 2.00000
396 -7.9973 2.00000
397 -7.8989 2.00000
398 -7.8594 2.00000
399 -7.7969 2.00000
400 -7.7099 2.00000
401 -7.6694 2.00000
402 -7.6238 2.00000
403 -7.5759 2.00000
404 -7.4893 2.00000
405 -7.4103 2.00000
406 -7.3772 2.00000
407 -7.3262 2.00000
408 -7.2462 2.00000
409 -7.1658 2.00000
410 -7.0977 2.00000
411 -7.0205 2.00000
412 -6.9995 2.00000
413 -6.9553 2.00000
414 -6.8704 2.00000
415 -6.7778 2.00000
416 -6.7604 2.00000
417 -6.7316 2.00000
418 -6.6922 2.00000
419 -6.6417 2.00000
420 -6.5359 2.00000
421 -6.4721 2.00000
422 -6.4226 2.00000
423 -6.3999 2.00000
424 -6.2815 2.00000
425 -6.2742 2.00000
426 -6.1743 2.00000
427 -6.1607 2.00000
428 -6.0981 2.00000
429 -6.0187 2.00000
430 -5.9715 2.00000
431 -5.8841 2.00000
432 -5.8334 2.00000
433 -5.7789 2.00000
434 -5.7497 2.00000
435 -5.6508 2.00000
436 -5.6042 2.00000
437 -5.5420 2.00000
438 -5.5194 2.00000
439 -5.4636 2.00000
440 -5.4258 2.00000
441 -5.4014 2.00000
442 -5.3100 2.00000
443 -5.2483 2.00000
444 -5.2234 2.00000
445 -5.1961 2.00000
446 -5.1214 2.00000
447 -5.0673 2.00000
448 -4.9633 2.00000
449 -4.9303 2.00000
450 -4.8889 2.00000
451 -4.7824 2.00000
452 -4.7232 2.00000
453 -4.6922 2.00000
454 -4.6412 2.00000
455 -4.6202 2.00000
456 -4.5567 2.00000
457 -4.5152 2.00000
458 -4.4214 2.00000
459 -4.3951 2.00000
460 -4.3128 2.00000
461 -4.2788 2.00000
462 -4.2095 2.00000
463 -4.1765 2.00000
464 -4.1616 2.00000
465 -4.1268 2.00000
466 -4.0901 2.00000
467 -4.0611 2.00000
468 -3.9947 2.00000
469 -3.9508 2.00000
470 -3.9159 2.00000
471 -3.8767 2.00000
472 -3.8176 2.00000
473 -3.7706 2.00000
474 -3.7428 2.00000
475 -3.7065 2.00000
476 -3.6810 2.00000
477 -3.6275 2.00000
478 -3.5978 2.00000
479 -3.5695 2.00000
480 -3.5301 2.00000
481 -3.4871 2.00000
482 -3.4722 2.00000
483 -3.3937 2.00000
484 -3.3571 2.00000
485 -3.3271 2.00000
486 -3.3025 2.00000
487 -3.2842 2.00000
488 -3.2467 2.00000
489 -3.2139 2.00000
490 -3.1568 2.00000
491 -3.1199 2.00000
492 -3.1033 2.00000
493 -3.0635 2.00000
494 -3.0436 2.00000
495 -2.9875 2.00000
496 -2.9303 2.00000
497 -2.9068 2.00000
498 -2.8669 2.00000
499 -2.8178 2.00000
500 -2.7798 2.00000
501 -2.7660 2.00000
502 -2.7447 2.00000
503 -2.7179 2.00000
504 -2.7097 2.00000
505 -2.6866 2.00000
506 -2.6474 2.00000
507 -2.6247 2.00000
508 -2.5873 2.00000
509 -2.5455 2.00000
510 -2.5251 2.00000
511 -2.4968 2.00000
512 -2.4759 2.00000
513 -2.4554 2.00000
514 -2.4150 2.00000
515 -2.3982 2.00000
516 -2.3809 2.00000
517 -2.3282 2.00000
518 -2.3003 2.00000
519 -2.2534 2.00000
520 -2.2357 2.00000
521 -2.2241 2.00000
522 -2.1677 2.00000
523 -2.1306 2.00000
524 -2.1121 2.00000
525 -2.0583 2.00000
526 -2.0270 2.00000
527 -1.9992 2.00000
528 -1.9761 2.00000
529 -1.9513 2.00000
530 -1.9306 2.00000
531 -1.9054 2.00000
532 -1.8806 2.00000
533 -1.8588 2.00000
534 -1.8155 2.00000
535 -1.7691 2.00000
536 -1.7413 2.00000
537 -1.7246 2.00000
538 -1.6841 2.00000
539 -1.6663 2.00000
540 -1.6460 2.00000
541 -1.6222 2.00000
542 -1.6021 2.00000
543 -1.5843 2.00000
544 -1.5640 2.00000
545 -1.5230 2.00000
546 -1.5159 2.00000
547 -1.4829 2.00000
548 -1.4641 2.00000
549 -1.4369 2.00000
550 -1.4043 2.00000
551 -1.3838 2.00000
552 -1.3397 2.00000
553 -1.3297 2.00000
554 -1.2987 2.00000
555 -1.2807 2.00000
556 -1.2717 2.00000
557 -1.2486 2.00000
558 -1.2356 2.00000
559 -1.2242 2.00000
560 -1.2143 2.00000
561 -1.1890 2.00000
562 -1.1738 2.00000
563 -1.1569 2.00000
564 -1.1439 2.00000
565 -1.1294 2.00000
566 -1.0956 2.00000
567 -1.0841 2.00000
568 -1.0714 2.00000
569 -1.0450 2.00000
570 -1.0218 2.00000
571 -1.0104 2.00000
572 -0.9946 2.00000
573 -0.9892 2.00000
574 -0.9733 2.00000
575 -0.9590 2.00000
576 -0.9415 2.00000
577 -0.9287 2.00000
578 -0.9195 2.00000
579 -0.9013 2.00000
580 -0.8833 2.00000
581 -0.8608 2.00000
582 -0.8518 2.00000
583 -0.8305 2.00000
584 -0.8242 2.00000
585 -0.8066 2.00000
586 -0.7982 2.00000
587 -0.7891 2.00000
588 -0.7749 2.00000
589 -0.7578 2.00000
590 -0.7417 2.00000
591 -0.7297 2.00000
592 -0.7143 2.00000
593 -0.6999 2.00000
594 -0.6781 2.00000
595 -0.6660 2.00000
596 -0.6614 2.00000
597 -0.6537 2.00000
598 -0.6395 2.00000
599 -0.6295 2.00000
600 -0.6124 2.00000
601 -0.6013 2.00000
602 -0.5947 2.00000
603 -0.5799 2.00000
604 -0.5669 2.00000
605 -0.5589 2.00000
606 -0.5365 2.00000
607 -0.5243 2.00000
608 -0.5133 2.00000
609 -0.5045 2.00000
610 -0.4910 2.00000
611 -0.4730 2.00000
612 -0.4610 2.00000
613 -0.4575 2.00000
614 -0.4426 2.00000
615 -0.4310 2.00000
616 -0.4184 2.00000
617 -0.4170 2.00000
618 -0.4095 2.00000
619 -0.3809 2.00000
620 -0.3732 2.00000
621 -0.3597 2.00000
622 -0.3546 2.00000
623 -0.3431 2.00000
624 -0.3317 2.00000
625 -0.3198 2.00000
626 -0.3136 2.00000
627 -0.3087 2.00000
628 -0.2933 2.00000
629 -0.2698 2.00000
630 -0.2663 2.00000
631 -0.2533 2.00000
632 -0.2500 2.00000
633 -0.2373 2.00000
634 -0.2253 2.00000
635 -0.2145 2.00000
636 -0.2066 2.00000
637 -0.1838 2.00000
638 -0.1713 2.00000
639 -0.1559 2.00000
640 -0.1410 2.00000
641 -0.1223 2.00000
642 -0.1089 2.00000
643 -0.0993 2.00000
644 -0.0772 2.00000
645 -0.0543 2.00000
646 -0.0462 2.00000
647 -0.0088 2.00000
648 -0.0010 2.00000
649 0.0246 2.00000
650 0.0632 2.00000
651 0.0766 2.00000
652 0.1203 2.00000
653 0.1507 2.00000
654 0.1658 2.00000
655 0.1978 2.00000
656 0.2235 2.00000
657 0.2425 2.00000
658 0.2674 2.00000
659 0.3111 2.00000
660 0.3612 2.00000
661 0.3963 2.00000
662 0.4484 2.00000
663 0.4644 2.00000
664 0.5129 2.00000
665 0.5773 2.00000
666 0.6002 2.00000
667 0.6492 2.00000
668 0.7028 2.00000
669 0.7352 2.00000
670 0.7921 2.00000
671 0.8420 2.00000
672 0.9123 2.00000
673 0.9475 2.00000
674 1.0139 2.00000
675 1.0506 2.00000
676 1.1374 2.00000
677 1.1594 2.00000
678 1.2273 2.00000
679 1.3384 2.00000
680 1.3725 2.00000
681 1.4707 2.00000
682 1.5397 2.00000
683 1.5909 2.00000
684 1.7090 2.00000
685 1.8321 2.00000
686 1.9517 2.00000
687 2.0251 2.00000
688 2.1035 2.00000
689 2.1454 2.00000
690 2.2509 2.00000
691 2.2776 2.00000
692 2.3929 2.00000
693 2.4101 2.00000
694 2.4775 2.00000
695 2.5870 2.00009
696 2.6262 2.00027
697 2.7252 2.00306
698 2.9110 2.05463
699 3.0363 2.01581
700 3.1178 1.71038
701 3.2256 0.88929
702 3.3429 0.11583
703 3.5177 -0.05295
704 3.7312 -0.00151
705 3.7905 -0.00034
706 3.9422 -0.00000
707 4.0606 -0.00000
708 4.2075 -0.00000
709 4.3398 -0.00000
710 4.5901 -0.00000
711 4.7340 -0.00000
712 4.8196 -0.00000
713 4.9326 -0.00000
714 5.1165 -0.00000
715 5.2360 -0.00000
716 5.3690 -0.00000
717 5.6175 -0.00000
718 5.8358 -0.00000
719 5.9972 -0.00000
720 6.0745 -0.00000
721 6.3910 -0.00000
722 6.5405 -0.00000
723 6.7386 -0.00000
724 6.9356 -0.00000
725 7.0200 -0.00000
726 7.2795 -0.00000
727 7.3511 -0.00000
728 7.7116 -0.00000
729 7.8176 -0.00000
730 8.0618 -0.00000
731 8.4553 -0.00000
732 8.5594 0.00000
733 8.8217 0.00000
734 8.9629 0.00000
735 9.2996 0.00000
736 9.5067 0.00000
737 9.7597 0.00000
738 10.1667 0.00000
739 10.4357 0.00000
740 10.8902 0.00000
741 10.9721 0.00000
742 11.5843 0.00000
743 12.2594 0.00000
744 12.4583 0.00000
745 12.6595 0.00000
746 13.4113 0.00000
747 13.8033 0.00000
748 14.4163 0.00000
749 14.8722 0.00000
750 15.5562 0.00000
751 15.7854 0.00000
752 16.4586 0.00000
753 16.6987 0.00000
754 17.2736 0.00000
755 17.7879 0.00000
756 18.1814 0.00000
757 18.7789 0.00000
758 18.9863 0.00000
759 19.8555 0.00000
760 20.2573 0.00000
761 20.8353 0.00000
762 21.5645 0.00000
763 22.4027 0.00000
764 23.1829 0.00000
765 23.7528 0.00000
766 24.0504 0.00000
767 24.6417 0.00000
768 25.2930 0.00000
769 26.2909 0.00000
770 26.5008 0.00000
771 26.9042 0.00000
772 27.0854 0.00000
773 28.0942 0.00000
774 28.6664 0.00000
775 29.6044 0.00000
776 29.7653 0.00000
777 30.5588 0.00000
778 30.8279 0.00000
779 31.4252 0.00000
780 32.6208 0.00000
781 33.6942 0.00000
782 34.0312 0.00000
783 34.8415 0.00000
784 35.5205 0.00000
785 36.1724 0.00000
786 36.9505 0.00000
787 37.3508 0.00000
788 38.1430 0.00000
789 39.2281 0.00000
790 41.6639 0.00000
791 42.5029 0.00000
792 43.6491 0.00000
793 44.0277 0.00000
794 45.7093 0.00000
795 46.6561 0.00000
796 49.5026 0.00000
797 52.1433 0.00000
798 53.0617 0.00000
799 55.7602 0.00000
800 59.3067 0.00000
801 60.3713 0.00000
802 60.8551 0.00000
803 63.6817 0.00000
804 65.8313 0.00000
805 67.4637 0.00000
806 68.5352 0.00000
807 70.3552 0.00000
808 72.6747 0.00000
809 75.1071 0.00000
810 77.0529 0.00000
811 77.9578 0.00000
812 80.1550 0.00000
813 82.3053 0.00000
814 84.3104 0.00000
815 86.6088 0.00000
816 87.0509 0.00000
817 89.0850 0.00000
818 93.9742 0.00000
819 95.8478 0.00000
820 99.1884 0.00000
821 101.7805 0.00000
822 103.8942 0.00000
823 107.8766 0.00000
824 110.8679 0.00000
825 115.3669 0.00000
826 117.8568 0.00000
827 118.5214 0.00000
828 121.6028 0.00000
829 125.5634 0.00000
830 129.0043 0.00000
831 129.9091 0.00000
832 136.2784 0.00000
833 139.9350 0.00000
834 148.2436 0.00000
835 151.0369 0.00000
836 156.2277 0.00000
837 158.1450 0.00000
838 165.3580 0.00000
839 166.6797 0.00000
840 171.0773 0.00000
841 181.9675 0.00000
842 183.5729 0.00000
843 189.0283 0.00000
844 196.8886 0.00000
845 208.3092 0.00000
846 217.8040 0.00000
847 222.6212 0.00000
848 226.7496 0.00000
849 234.8039 0.00000
850 246.6731 0.00000
851 250.5013 0.00000
852 260.2210 0.00000
853 275.0593 0.00000
854 280.6686 0.00000
855 299.0154 0.00000
856 306.6611 0.00000
857 310.4902 0.00000
858 323.1243 0.00000
859 329.4213 0.00000
860 336.1825 0.00000
861 352.0585 0.00000
862 359.2334 0.00000
863 380.3058 0.00000
864 395.5969 0.00000
865 401.2878 0.00000
866 434.0087 0.00000
867 441.2851 0.00000
868 487.3759 0.00000
869 547.6416 0.00000
870 558.6756 0.00000
871 569.6258 0.00000
872 601.2207 0.00000
873 626.6885 0.00000
874 644.3341 0.00000
875 705.7492 0.00000
876 748.5946 0.00000
877 778.7651 0.00000
878 848.9237 0.00000
879 961.2008 0.00000
880 969.3536 0.00000
881 1054.1211 0.00000
882 1090.8987 0.00000
883 1114.0322 0.00000
884 1172.3276 0.00000
885 1378.2298 0.00000
886 1516.1521 0.00000
887 1546.4862 0.00000
888 1622.2379 0.00000
889 1738.8195 0.00000
890 1839.2565 0.00000
891 2246.5229 0.00000
892 2337.0675 0.00000
893 2472.4886 0.00000
894 3023.2974 0.00000
895 4179.0672 0.00000
896 4320.2234 0.00000
897 4476.2604 0.00000
898 4617.8180 0.00000
899 5691.8815 0.00000
900 6779.8191 0.00000
901 7712.4249 0.00000
902 9643.3689 0.00000
903 12402.7924 0.00000
904 14194.8101 0.00000
905 17299.9469 0.00000
906 21972.8273 0.00000
907 24352.0631 0.00000
908 30548.6353 0.00000
909 42061.5164 0.00000
910 70565.7863 0.00000
911 81828.1571 0.00000
912 ********** 0.00000
913 ********** 0.00000
914 ********** 0.00000
915 ********** 0.00000
916 ********** 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 ********** 2.00000
17 ********** 2.00000
18 ********** 2.00000
19 ********** 2.00000
20 ********** 2.00000
21 ********** 2.00000
22 -7850.6954 2.00000
23 -5890.2238 2.00000
24 -4856.8226 2.00000
25 -4611.4836 2.00000
26 -2796.6281 2.00000
27 -1294.0304 2.00000
28 -560.8412 2.00000
29 -493.5673 2.00000
30 -440.4423 2.00000
31 -377.3136 2.00000
32 -298.1997 2.00000
33 -253.0253 2.00000
34 -242.2521 2.00000
35 -221.0639 2.00000
36 -200.3097 2.00000
37 -167.3425 2.00000
38 -156.9855 2.00000
39 -148.4359 2.00000
40 -143.5677 2.00000
41 -138.6129 2.00000
42 -131.3339 2.00000
43 -125.5822 2.00000
44 -117.7593 2.00000
45 -110.9054 2.00000
46 -107.1214 2.00000
47 -103.0287 2.00000
48 -99.2005 2.00000
49 -97.4048 2.00000
50 -95.1495 2.00000
51 -92.6344 2.00000
52 -90.6089 2.00000
53 -88.8148 2.00000
54 -87.0804 2.00000
55 -85.7363 2.00000
56 -83.9305 2.00000
57 -82.5109 2.00000
58 -80.7238 2.00000
59 -79.8205 2.00000
60 -78.1353 2.00000
61 -76.7959 2.00000
62 -76.2328 2.00000
63 -75.0327 2.00000
64 -74.2909 2.00000
65 -71.8611 2.00000
66 -71.1512 2.00000
67 -70.6172 2.00000
68 -69.8705 2.00000
69 -68.6558 2.00000
70 -67.7673 2.00000
71 -66.6220 2.00000
72 -66.0527 2.00000
73 -65.4225 2.00000
74 -64.3259 2.00000
75 -63.6884 2.00000
76 -63.0389 2.00000
77 -62.1948 2.00000
78 -62.0202 2.00000
79 -61.5192 2.00000
80 -60.9354 2.00000
81 -60.4502 2.00000
82 -60.0528 2.00000
83 -59.3767 2.00000
84 -58.8112 2.00000
85 -58.6269 2.00000
86 -58.0613 2.00000
87 -57.8974 2.00000
88 -57.6686 2.00000
89 -57.3657 2.00000
90 -56.9855 2.00000
91 -56.5689 2.00000
92 -56.5201 2.00000
93 -56.0325 2.00000
94 -55.8803 2.00000
95 -55.5020 2.00000
96 -55.2199 2.00000
97 -55.0609 2.00000
98 -54.7308 2.00000
99 -54.6350 2.00000
100 -54.4251 2.00000
101 -54.1480 2.00000
102 -54.0103 2.00000
103 -53.8001 2.00000
104 -53.6405 2.00000
105 -53.4866 2.00000
106 -53.3233 2.00000
107 -53.1102 2.00000
108 -52.8423 2.00000
109 -52.7244 2.00000
110 -52.5812 2.00000
111 -52.4302 2.00000
112 -52.2410 2.00000
113 -52.0625 2.00000
114 -51.9286 2.00000
115 -51.6443 2.00000
116 -51.4789 2.00000
117 -51.3647 2.00000
118 -50.8978 2.00000
119 -50.4258 2.00000
120 -50.0820 2.00000
121 -49.8248 2.00000
122 -49.5144 2.00000
123 -49.2634 2.00000
124 -49.0499 2.00000
125 -48.6630 2.00000
126 -48.3044 2.00000
127 -48.0302 2.00000
128 -47.7228 2.00000
129 -47.1627 2.00000
130 -46.7748 2.00000
131 -46.2553 2.00000
132 -45.7578 2.00000
133 -45.2682 2.00000
134 -44.6688 2.00000
135 -44.5450 2.00000
136 -43.9140 2.00000
137 -43.5731 2.00000
138 -42.6339 2.00000
139 -41.8660 2.00000
140 -41.3613 2.00000
141 -41.1748 2.00000
142 -40.3007 2.00000
143 -39.9163 2.00000
144 -38.8266 2.00000
145 -38.5584 2.00000
146 -37.7899 2.00000
147 -37.3362 2.00000
148 -36.8250 2.00000
149 -35.8430 2.00000
150 -35.3622 2.00000
151 -34.1891 2.00000
152 -33.7751 2.00000
153 -33.2432 2.00000
154 -31.8169 2.00000
155 -30.9668 2.00000
156 -30.7252 2.00000
157 -30.1063 2.00000
158 -28.7127 2.00000
159 -28.4229 2.00000
160 -27.9153 2.00000
161 -27.1906 2.00000
162 -26.8571 2.00000
163 -26.5991 2.00000
164 -25.8313 2.00000
165 -25.4815 2.00000
166 -24.8809 2.00000
167 -24.1941 2.00000
168 -23.9165 2.00000
169 -23.1833 2.00000
170 -22.6746 2.00000
171 -21.7473 2.00000
172 -21.4993 2.00000
173 -20.9580 2.00000
174 -20.5724 2.00000
175 -20.0190 2.00000
176 -19.3803 2.00000
177 -18.8420 2.00000
178 -18.2213 2.00000
179 -17.7687 2.00000
180 -17.5981 2.00000
181 -17.2731 2.00000
182 -17.1144 2.00000
183 -16.7318 2.00000
184 -16.2040 2.00000
185 -15.7484 2.00000
186 -15.4438 2.00000
187 -15.0826 2.00000
188 -14.9244 2.00000
189 -14.3308 2.00000
190 -14.1021 2.00000
191 -13.8089 2.00000
192 -13.3224 2.00000
193 -12.9969 2.00000
194 -12.8958 2.00000
195 -12.7167 2.00000
196 -12.4479 2.00000
197 -12.1927 2.00000
198 -11.9108 2.00000
199 -11.7170 2.00000
200 -11.5937 2.00000
201 -11.3474 2.00000
202 -11.1711 2.00000
203 -10.7973 2.00000
204 -10.6966 2.00000
205 -10.5397 2.00000
206 -10.3402 2.00000
207 -10.1367 2.00000
208 -9.9602 2.00000
209 -9.8322 2.00000
210 -9.6564 2.00000
211 -9.4195 2.00000
212 -9.2340 2.00000
213 -9.0185 2.00000
214 -8.9271 2.00000
215 -8.8010 2.00000
216 -8.7306 2.00000
217 -8.5599 2.00000
218 -8.4006 2.00000
219 -8.2347 2.00000
220 -8.1340 2.00000
221 -7.9380 2.00000
222 -7.8624 2.00000
223 -7.7501 2.00000
224 -7.5872 2.00000
225 -7.4752 2.00000
226 -7.3541 2.00000
227 -7.2168 2.00000
228 -7.0814 2.00000
229 -6.8570 2.00000
230 -6.6808 2.00000
231 -6.6061 2.00000
232 -6.4498 2.00000
233 -6.2719 2.00000
234 -6.1925 2.00000
235 -6.1229 2.00000
236 -6.0564 2.00000
237 -6.0104 2.00000
238 -5.9527 2.00000
239 -5.8270 2.00000
240 -5.7183 2.00000
241 -5.6171 2.00000
242 -5.4584 2.00000
243 -5.4027 2.00000
244 -5.2359 2.00000
245 -5.2114 2.00000
246 -5.1467 2.00000
247 -5.0932 2.00000
248 -4.9728 2.00000
249 -4.9098 2.00000
250 -4.8505 2.00000
251 -4.7898 2.00000
252 -4.7095 2.00000
253 -4.5786 2.00000
254 -4.5155 2.00000
255 -4.4882 2.00000
256 -4.4062 2.00000
257 -4.3452 2.00000
258 -4.2755 2.00000
259 -4.1042 2.00000
260 -4.0164 2.00000
261 -3.9659 2.00000
262 -3.8839 2.00000
263 -3.8045 2.00000
264 -3.7746 2.00000
265 -3.7051 2.00000
266 -3.6616 2.00000
267 -3.6034 2.00000
268 -3.5899 2.00000
269 -3.4787 2.00000
270 -3.4258 2.00000
271 -3.3979 2.00000
272 -3.3662 2.00000
273 -3.3128 2.00000
274 -3.2679 2.00000
275 -3.1998 2.00000
276 -3.1322 2.00000
277 -3.0981 2.00000
278 -3.0226 2.00000
279 -2.9996 2.00000
280 -2.9339 2.00000
281 -2.8684 2.00000
282 -2.8062 2.00000
283 -2.7581 2.00000
284 -2.6884 2.00000
285 -2.6591 2.00000
286 -2.6021 2.00000
287 -2.5796 2.00000
288 -2.5424 2.00000
289 -2.5098 2.00000
290 -2.4788 2.00000
291 -2.4487 2.00000
292 -2.3698 2.00000
293 -2.3558 2.00000
294 -2.3250 2.00000
295 -2.2868 2.00000
296 -2.2511 2.00000
297 -2.2270 2.00000
298 -2.2009 2.00000
299 -2.1576 2.00000
300 -2.1296 2.00000
301 -2.1039 2.00000
302 -2.0760 2.00000
303 -2.0345 2.00000
304 -1.9839 2.00000
305 -1.9698 2.00000
306 -1.9504 2.00000
307 -1.9137 2.00000
308 -1.8902 2.00000
309 -1.8637 2.00000
310 -1.8395 2.00000
311 -1.8007 2.00000
312 -1.7737 2.00000
313 -1.7481 2.00000
314 -1.7245 2.00000
315 -1.6950 2.00000
316 -1.6726 2.00000
317 -1.6387 2.00000
318 -1.6201 2.00000
319 -1.5990 2.00000
320 -1.5686 2.00000
321 -1.5482 2.00000
322 -1.5408 2.00000
323 -1.5028 2.00000
324 -1.4725 2.00000
325 -1.4626 2.00000
326 -1.4277 2.00000
327 -1.4163 2.00000
328 -1.3980 2.00000
329 -1.3885 2.00000
330 -1.3779 2.00000
331 -1.3361 2.00000
332 -1.3125 2.00000
333 -1.2974 2.00000
334 -1.2820 2.00000
335 -1.2565 2.00000
336 -1.2477 2.00000
337 -1.2173 2.00000
338 -1.2131 2.00000
339 -1.1903 2.00000
340 -1.1831 2.00000
341 -1.1629 2.00000
342 -1.1444 2.00000
343 -1.1189 2.00000
344 -1.1055 2.00000
345 -1.0850 2.00000
346 -1.0665 2.00000
347 -1.0628 2.00000
348 -1.0400 2.00000
349 -1.0213 2.00000
350 -1.0100 2.00000
351 -0.9945 2.00000
352 -0.9791 2.00000
353 -0.9695 2.00000
354 -0.9451 2.00000
355 -0.9315 2.00000
356 -0.9266 2.00000
357 -0.9167 2.00000
358 -0.9040 2.00000
359 -0.8918 2.00000
360 -0.8806 2.00000
361 -0.8674 2.00000
362 -0.8611 2.00000
363 -0.8409 2.00000
364 -0.8378 2.00000
365 -0.8165 2.00000
366 -0.8088 2.00000
367 -0.8013 2.00000
368 -0.7713 2.00000
369 -0.7623 2.00000
370 -0.7545 2.00000
371 -0.7468 2.00000
372 -0.7350 2.00000
373 -0.7240 2.00000
374 -0.7170 2.00000
375 -0.7113 2.00000
376 -0.7028 2.00000
377 -0.6942 2.00000
378 -0.6798 2.00000
379 -0.6715 2.00000
380 -0.6654 2.00000
381 -0.6505 2.00000
382 -0.6390 2.00000
383 -0.6360 2.00000
384 -0.6281 2.00000
385 -0.6222 2.00000
386 -0.6067 2.00000
387 -0.5845 2.00000
388 -0.5800 2.00000
389 -0.5657 2.00000
390 -0.5643 2.00000
391 -0.5611 2.00000
392 -0.5517 2.00000
393 -0.5392 2.00000
394 -0.5331 2.00000
395 -0.5194 2.00000
396 -0.5156 2.00000
397 -0.5102 2.00000
398 -0.5026 2.00000
399 -0.4979 2.00000
400 -0.4895 2.00000
401 -0.4832 2.00000
402 -0.4779 2.00000
403 -0.4717 2.00000
404 -0.4656 2.00000
405 -0.4622 2.00000
406 -0.4555 2.00000
407 -0.4475 2.00000
408 -0.4424 2.00000
409 -0.4379 2.00000
410 -0.4253 2.00000
411 -0.4198 2.00000
412 -0.4171 2.00000
413 -0.4103 2.00000
414 -0.4079 2.00000
415 -0.4036 2.00000
416 -0.3951 2.00000
417 -0.3906 2.00000
418 -0.3868 2.00000
419 -0.3833 2.00000
420 -0.3756 2.00000
421 -0.3698 2.00000
422 -0.3666 2.00000
423 -0.3584 2.00000
424 -0.3554 2.00000
425 -0.3535 2.00000
426 -0.3483 2.00000
427 -0.3436 2.00000
428 -0.3391 2.00000
429 -0.3327 2.00000
430 -0.3281 2.00000
431 -0.3237 2.00000
432 -0.3180 2.00000
433 -0.3141 2.00000
434 -0.3100 2.00000
435 -0.3090 2.00000
436 -0.3057 2.00000
437 -0.3017 2.00000
438 -0.2956 2.00000
439 -0.2931 2.00000
440 -0.2898 2.00000
441 -0.2814 2.00000
442 -0.2768 2.00000
443 -0.2738 2.00000
444 -0.2698 2.00000
445 -0.2676 2.00000
446 -0.2638 2.00000
447 -0.2582 2.00000
448 -0.2559 2.00000
449 -0.2519 2.00000
450 -0.2506 2.00000
451 -0.2479 2.00000
452 -0.2447 2.00000
453 -0.2399 2.00000
454 -0.2369 2.00000
455 -0.2338 2.00000
456 -0.2294 2.00000
457 -0.2252 2.00000
458 -0.2223 2.00000
459 -0.2190 2.00000
460 -0.2182 2.00000
461 -0.2161 2.00000
462 -0.2125 2.00000
463 -0.2107 2.00000
464 -0.2069 2.00000
465 -0.2052 2.00000
466 -0.2015 2.00000
467 -0.1980 2.00000
468 -0.1966 2.00000
469 -0.1943 2.00000
470 -0.1916 2.00000
471 -0.1873 2.00000
472 -0.1868 2.00000
473 -0.1824 2.00000
474 -0.1811 2.00000
475 -0.1788 2.00000
476 -0.1768 2.00000
477 -0.1750 2.00000
478 -0.1727 2.00000
479 -0.1688 2.00000
480 -0.1673 2.00000
481 -0.1645 2.00000
482 -0.1637 2.00000
483 -0.1603 2.00000
484 -0.1583 2.00000
485 -0.1556 2.00000
486 -0.1545 2.00000
487 -0.1521 2.00000
488 -0.1495 2.00000
489 -0.1462 2.00000
490 -0.1445 2.00000
491 -0.1413 2.00000
492 -0.1398 2.00000
493 -0.1383 2.00000
494 -0.1376 2.00000
495 -0.1347 2.00000
496 -0.1330 2.00000
497 -0.1308 2.00000
498 -0.1297 2.00000
499 -0.1283 2.00000
500 -0.1251 2.00000
501 -0.1234 2.00000
502 -0.1215 2.00000
503 -0.1201 2.00000
504 -0.1177 2.00000
505 -0.1174 2.00000
506 -0.1152 2.00000
507 -0.1134 2.00000
508 -0.1107 2.00000
509 -0.1098 2.00000
510 -0.1091 2.00000
511 -0.1074 2.00000
512 -0.1063 2.00000
513 -0.1036 2.00000
514 -0.1025 2.00000
515 -0.0998 2.00000
516 -0.0990 2.00000
517 -0.0980 2.00000
518 -0.0967 2.00000
519 -0.0953 2.00000
520 -0.0929 2.00000
521 -0.0906 2.00000
522 -0.0897 2.00000
523 -0.0889 2.00000
524 -0.0871 2.00000
525 -0.0847 2.00000
526 -0.0838 2.00000
527 -0.0825 2.00000
528 -0.0809 2.00000
529 -0.0797 2.00000
530 -0.0781 2.00000
531 -0.0773 2.00000
532 -0.0759 2.00000
533 -0.0749 2.00000
534 -0.0734 2.00000
535 -0.0723 2.00000
536 -0.0713 2.00000
537 -0.0702 2.00000
538 -0.0684 2.00000
539 -0.0670 2.00000
540 -0.0662 2.00000
541 -0.0637 2.00000
542 -0.0627 2.00000
543 -0.0613 2.00000
544 -0.0602 2.00000
545 -0.0599 2.00000
546 -0.0584 2.00000
547 -0.0577 2.00000
548 -0.0566 2.00000
549 -0.0554 2.00000
550 -0.0544 2.00000
551 -0.0529 2.00000
552 -0.0525 2.00000
553 -0.0510 2.00000
554 -0.0502 2.00000
555 -0.0498 2.00000
556 -0.0489 2.00000
557 -0.0466 2.00000
558 -0.0460 2.00000
559 -0.0446 2.00000
560 -0.0439 2.00000
561 -0.0429 2.00000
562 -0.0416 2.00000
563 -0.0406 2.00000
564 -0.0395 2.00000
565 -0.0388 2.00000
566 -0.0383 2.00000
567 -0.0373 2.00000
568 -0.0354 2.00000
569 -0.0346 2.00000
570 -0.0340 2.00000
571 -0.0325 2.00000
572 -0.0323 2.00000
573 -0.0304 2.00000
574 -0.0296 2.00000
575 -0.0287 2.00000
576 -0.0281 2.00000
577 -0.0275 2.00000
578 -0.0263 2.00000
579 -0.0255 2.00000
580 -0.0247 2.00000
581 -0.0241 2.00000
582 -0.0233 2.00000
583 -0.0222 2.00000
584 -0.0210 2.00000
585 -0.0199 2.00000
586 -0.0191 2.00000
587 -0.0183 2.00000
588 -0.0174 2.00000
589 -0.0161 2.00000
590 -0.0155 2.00000
591 -0.0148 2.00000
592 -0.0138 2.00000
593 -0.0128 2.00000
594 -0.0120 2.00000
595 -0.0110 2.00000
596 -0.0106 2.00000
597 -0.0098 2.00000
598 -0.0088 2.00000
599 -0.0078 2.00000
600 -0.0071 2.00000
601 -0.0060 2.00000
602 -0.0056 2.00000
603 -0.0053 2.00000
604 -0.0035 2.00000
605 -0.0027 2.00000
606 -0.0018 2.00000
607 -0.0013 2.00000
608 -0.0011 2.00000
609 0.0004 2.00000
610 0.0006 2.00000
611 0.0010 2.00000
612 0.0022 2.00000
613 0.0033 2.00000
614 0.0039 2.00000
615 0.0048 2.00000
616 0.0055 2.00000
617 0.0057 2.00000
618 0.0068 2.00000
619 0.0081 2.00000
620 0.0085 2.00000
621 0.0088 2.00000
622 0.0101 2.00000
623 0.0110 2.00000
624 0.0116 2.00000
625 0.0125 2.00000
626 0.0138 2.00000
627 0.0145 2.00000
628 0.0151 2.00000
629 0.0163 2.00000
630 0.0166 2.00000
631 0.0172 2.00000
632 0.0184 2.00000
633 0.0195 2.00000
634 0.0204 2.00000
635 0.0218 2.00000
636 0.0225 2.00000
637 0.0241 2.00000
638 0.0248 2.00000
639 0.0263 2.00000
640 0.0270 2.00000
641 0.0284 2.00000
642 0.0300 2.00000
643 0.0305 2.00000
644 0.0314 2.00000
645 0.0323 2.00000
646 0.0343 2.00000
647 0.0358 2.00000
648 0.0370 2.00000
649 0.0374 2.00000
650 0.0385 2.00000
651 0.0407 2.00000
652 0.0419 2.00000
653 0.0426 2.00000
654 0.0440 2.00000
655 0.0446 2.00000
656 0.0464 2.00000
657 0.0484 2.00000
658 0.0495 2.00000
659 0.0503 2.00000
660 0.0524 2.00000
661 0.0531 2.00000
662 0.0556 2.00000
663 0.0565 2.00000
664 0.0584 2.00000
665 0.0602 2.00000
666 0.0618 2.00000
667 0.0653 2.00000
668 0.0664 2.00000
669 0.0675 2.00000
670 0.0696 2.00000
671 0.0732 2.00000
672 0.0736 2.00000
673 0.0751 2.00000
674 0.0790 2.00000
675 0.0792 2.00000
676 0.0822 2.00000
677 0.0839 2.00000
678 0.0853 2.00000
679 0.0878 2.00000
680 0.0913 2.00000
681 0.0935 2.00000
682 0.0943 2.00000
683 0.0990 2.00000
684 0.1017 2.00000
685 0.1032 2.00000
686 0.1054 2.00000
687 0.1077 2.00000
688 0.1083 2.00000
689 0.1129 2.00000
690 0.1152 2.00000
691 0.1184 2.00000
692 0.1204 2.00000
693 0.1239 2.00000
694 0.1273 2.00000
695 0.1322 2.00000
696 0.1354 2.00000
697 0.1379 2.00000
698 0.1425 2.00000
699 0.1457 2.00000
700 0.1484 2.00000
701 0.1536 2.00000
702 0.1557 2.00000
703 0.1656 2.00000
704 0.1673 2.00000
705 0.1722 2.00000
706 0.1741 2.00000
707 0.1783 2.00000
708 0.1832 2.00000
709 0.1881 2.00000
710 0.1916 2.00000
711 0.2002 2.00000
712 0.2043 2.00000
713 0.2069 2.00000
714 0.2122 2.00000
715 0.2262 2.00000
716 0.2279 2.00000
717 0.2377 2.00000
718 0.2440 2.00000
719 0.2511 2.00000
720 0.2550 2.00000
721 0.2619 2.00000
722 0.2661 2.00000
723 0.2824 2.00000
724 0.2888 2.00000
725 0.2921 2.00000
726 0.2972 2.00000
727 0.3022 2.00000
728 0.3195 2.00000
729 0.3398 2.00000
730 0.3424 2.00000
731 0.3537 2.00000
732 0.3649 2.00000
733 0.3699 2.00000
734 0.3843 2.00000
735 0.3955 2.00000
736 0.4055 2.00000
737 0.4132 2.00000
738 0.4246 2.00000
739 0.4437 2.00000
740 0.4669 2.00000
741 0.4892 2.00000
742 0.4960 2.00000
743 0.5088 2.00000
744 0.5206 2.00000
745 0.5420 2.00000
746 0.5756 2.00000
747 0.5928 2.00000
748 0.6077 2.00000
749 0.6271 2.00000
750 0.6433 2.00000
751 0.6752 2.00000
752 0.6932 2.00000
753 0.7164 2.00000
754 0.7595 2.00000
755 0.7756 2.00000
756 0.7902 2.00000
757 0.8015 2.00000
758 0.8367 2.00000
759 0.8558 2.00000
760 0.8843 2.00000
761 0.9192 2.00000
762 0.9403 2.00000
763 0.9579 2.00000
764 0.9843 2.00000
765 1.0044 2.00000
766 1.0309 2.00000
767 1.0701 2.00000
768 1.0920 2.00000
769 1.1445 2.00000
770 1.2055 2.00000
771 1.2121 2.00000
772 1.2483 2.00000
773 1.2718 2.00000
774 1.3579 2.00000
775 1.3717 2.00000
776 1.4466 2.00000
777 1.4929 2.00000
778 1.5046 2.00000
779 1.5727 2.00000
780 1.6190 2.00000
781 1.7302 2.00000
782 1.7671 2.00000
783 1.8244 2.00000
784 1.8840 2.00000
785 1.9386 2.00000
786 1.9851 2.00000
787 2.0668 2.00000
788 2.1126 2.00000
789 2.1967 2.00000
790 2.2362 2.00000
791 2.3080 2.00000
792 2.4027 2.00000
793 2.4460 2.00000
794 2.5136 2.00001
795 2.6108 2.00018
796 2.6825 2.00116
797 2.7788 2.00894
798 2.8236 2.01907
799 2.8933 2.04650
800 3.0195 2.04219
801 3.1165 1.71759
802 3.1878 1.20680
803 3.3283 0.17902
804 3.4103 -0.04789
805 3.5777 -0.02690
806 3.6398 -0.01003
807 3.7331 -0.00144
808 3.8722 -0.00003
809 3.9700 -0.00000
810 4.1057 -0.00000
811 4.2347 -0.00000
812 4.5275 -0.00000
813 4.5898 -0.00000
814 4.7936 -0.00000
815 4.8324 -0.00000
816 5.0404 -0.00000
817 5.1724 -0.00000
818 5.1929 -0.00000
819 5.5971 -0.00000
820 5.8231 -0.00000
821 5.9424 -0.00000
822 6.1259 -0.00000
823 6.2761 -0.00000
824 6.4785 -0.00000
825 6.7749 -0.00000
826 6.8477 -0.00000
827 6.9613 -0.00000
828 7.1863 -0.00000
829 7.4382 -0.00000
830 7.6134 -0.00000
831 7.7496 -0.00000
832 7.9752 -0.00000
833 8.4753 -0.00000
834 8.6854 0.00000
835 9.2648 0.00000
836 9.8429 0.00000
837 10.2112 0.00000
838 10.6838 0.00000
839 11.1031 0.00000
840 11.4940 0.00000
841 12.2722 0.00000
842 12.7513 0.00000
843 13.1315 0.00000
844 13.4560 0.00000
845 14.8016 0.00000
846 15.0963 0.00000
847 15.8780 0.00000
848 16.3161 0.00000
849 16.7211 0.00000
850 17.5377 0.00000
851 19.2988 0.00000
852 20.0939 0.00000
853 23.0805 0.00000
854 24.2028 0.00000
855 25.1852 0.00000
856 25.4947 0.00000
857 27.5076 0.00000
858 28.6129 0.00000
859 30.6150 0.00000
860 32.7509 0.00000
861 34.2361 0.00000
862 35.9816 0.00000
863 37.5506 0.00000
864 41.1625 0.00000
865 44.0125 0.00000
866 45.0547 0.00000
867 47.3818 0.00000
868 50.8161 0.00000
869 54.9568 0.00000
870 59.3488 0.00000
871 62.3991 0.00000
872 64.5522 0.00000
873 71.3001 0.00000
874 77.0445 0.00000
875 85.2949 0.00000
876 95.6579 0.00000
877 98.1518 0.00000
878 102.6010 0.00000
879 112.6303 0.00000
880 120.0596 0.00000
881 126.9579 0.00000
882 135.3416 0.00000
883 159.5649 0.00000
884 175.0305 0.00000
885 186.4004 0.00000
886 216.5948 0.00000
887 228.7468 0.00000
888 262.8340 0.00000
889 321.7919 0.00000
890 332.1587 0.00000
891 373.2968 0.00000
892 519.3589 0.00000
893 623.5843 0.00000
894 2945.7550 0.00000
895 4704.3599 0.00000
896 5316.7730 0.00000
897 5508.8758 0.00000
898 9614.2362 0.00000
899 10510.4760 0.00000
900 10567.7739 0.00000
901 21791.4348 0.00000
902 75363.9759 0.00000
903 ********** 0.00000
904 ********** 0.00000
905 ********** 0.00000
906 ********** 0.00000
907 ********** 0.00000
908 ********** 0.00000
909 ********** 0.00000
910 ********** 0.00000
911 ********** 0.00000
912 ********** 0.00000
913 ********** 0.00000
914 ********** 0.00000
915 ********** 0.00000
916 ********** 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 -5045.5189 2.00000
11 -2826.0197 2.00000
12 -2068.5118 2.00000
13 -1154.9063 2.00000
14 -1127.3301 2.00000
15 -1002.5470 2.00000
16 -892.8681 2.00000
17 -701.1968 2.00000
18 -607.8800 2.00000
19 -540.6998 2.00000
20 -517.9420 2.00000
21 -440.5090 2.00000
22 -331.4696 2.00000
23 -269.1524 2.00000
24 -256.8640 2.00000
25 -238.1887 2.00000
26 -217.5706 2.00000
27 -202.7018 2.00000
28 -193.8701 2.00000
29 -178.3069 2.00000
30 -175.6784 2.00000
31 -164.2223 2.00000
32 -153.4880 2.00000
33 -141.5182 2.00000
34 -137.1309 2.00000
35 -132.9106 2.00000
36 -131.3274 2.00000
37 -123.4872 2.00000
38 -122.1243 2.00000
39 -116.8329 2.00000
40 -112.4208 2.00000
41 -107.8152 2.00000
42 -106.2399 2.00000
43 -103.1817 2.00000
44 -100.5789 2.00000
45 -97.7628 2.00000
46 -96.9293 2.00000
47 -94.0905 2.00000
48 -92.2103 2.00000
49 -90.3997 2.00000
50 -89.4916 2.00000
51 -88.0011 2.00000
52 -85.9199 2.00000
53 -84.0708 2.00000
54 -82.1707 2.00000
55 -81.4451 2.00000
56 -80.3648 2.00000
57 -79.5913 2.00000
58 -77.6848 2.00000
59 -77.2439 2.00000
60 -76.2208 2.00000
61 -74.9566 2.00000
62 -73.7041 2.00000
63 -72.8720 2.00000
64 -71.7399 2.00000
65 -70.8579 2.00000
66 -70.3263 2.00000
67 -69.5396 2.00000
68 -69.0923 2.00000
69 -68.5839 2.00000
70 -67.7182 2.00000
71 -66.9428 2.00000
72 -66.5490 2.00000
73 -65.9131 2.00000
74 -65.0597 2.00000
75 -64.6477 2.00000
76 -64.4463 2.00000
77 -63.3858 2.00000
78 -62.7360 2.00000
79 -62.3640 2.00000
80 -61.9732 2.00000
81 -61.5956 2.00000
82 -61.2609 2.00000
83 -60.6903 2.00000
84 -60.6194 2.00000
85 -60.0940 2.00000
86 -59.4463 2.00000
87 -59.2447 2.00000
88 -58.8154 2.00000
89 -58.5463 2.00000
90 -58.1594 2.00000
91 -57.9286 2.00000
92 -57.5633 2.00000
93 -57.3795 2.00000
94 -57.0600 2.00000
95 -56.4663 2.00000
96 -56.3260 2.00000
97 -56.2184 2.00000
98 -56.0314 2.00000
99 -55.6547 2.00000
100 -55.5534 2.00000
101 -55.1758 2.00000
102 -54.9185 2.00000
103 -54.6422 2.00000
104 -54.5707 2.00000
105 -54.4272 2.00000
106 -54.2252 2.00000
107 -54.0878 2.00000
108 -54.0376 2.00000
109 -53.7642 2.00000
110 -53.6351 2.00000
111 -53.4210 2.00000
112 -53.2642 2.00000
113 -53.0854 2.00000
114 -52.9977 2.00000
115 -52.8214 2.00000
116 -52.7339 2.00000
117 -52.5223 2.00000
118 -52.3918 2.00000
119 -52.2872 2.00000
120 -52.0224 2.00000
121 -51.9410 2.00000
122 -51.7795 2.00000
123 -51.5688 2.00000
124 -51.3628 2.00000
125 -51.2840 2.00000
126 -51.1401 2.00000
127 -50.7666 2.00000
128 -50.6082 2.00000
129 -50.3810 2.00000
130 -50.0289 2.00000
131 -49.6382 2.00000
132 -49.4507 2.00000
133 -49.2678 2.00000
134 -48.6964 2.00000
135 -48.4544 2.00000
136 -48.0018 2.00000
137 -47.7002 2.00000
138 -47.3046 2.00000
139 -46.8468 2.00000
140 -46.3967 2.00000
141 -46.1995 2.00000
142 -45.7039 2.00000
143 -45.4676 2.00000
144 -45.0876 2.00000
145 -44.6025 2.00000
146 -44.4478 2.00000
147 -44.0707 2.00000
148 -43.2936 2.00000
149 -42.6044 2.00000
150 -41.9781 2.00000
151 -41.6546 2.00000
152 -41.1005 2.00000
153 -40.4738 2.00000
154 -39.8869 2.00000
155 -39.3754 2.00000
156 -38.8351 2.00000
157 -38.1237 2.00000
158 -37.9890 2.00000
159 -37.3029 2.00000
160 -36.8920 2.00000
161 -35.9783 2.00000
162 -35.5145 2.00000
163 -35.2800 2.00000
164 -34.5253 2.00000
165 -34.0628 2.00000
166 -33.6932 2.00000
167 -33.1559 2.00000
168 -31.9830 2.00000
169 -31.8633 2.00000
170 -31.4249 2.00000
171 -30.9450 2.00000
172 -30.5979 2.00000
173 -29.9390 2.00000
174 -29.4633 2.00000
175 -29.1325 2.00000
176 -28.2885 2.00000
177 -27.9540 2.00000
178 -27.7490 2.00000
179 -27.2007 2.00000
180 -26.5928 2.00000
181 -25.9487 2.00000
182 -25.8033 2.00000
183 -25.6386 2.00000
184 -25.2448 2.00000
185 -24.9538 2.00000
186 -24.2601 2.00000
187 -24.1578 2.00000
188 -23.7528 2.00000
189 -23.3258 2.00000
190 -23.1221 2.00000
191 -22.5629 2.00000
192 -22.0295 2.00000
193 -21.7019 2.00000
194 -21.3470 2.00000
195 -21.0657 2.00000
196 -20.7623 2.00000
197 -20.2695 2.00000
198 -19.8846 2.00000
199 -19.6168 2.00000
200 -19.3718 2.00000
201 -19.1435 2.00000
202 -18.9583 2.00000
203 -18.3922 2.00000
204 -18.2067 2.00000
205 -17.9981 2.00000
206 -17.8266 2.00000
207 -17.5095 2.00000
208 -17.2149 2.00000
209 -16.5991 2.00000
210 -16.4026 2.00000
211 -16.1984 2.00000
212 -16.0091 2.00000
213 -15.5781 2.00000
214 -15.4279 2.00000
215 -15.4060 2.00000
216 -14.9622 2.00000
217 -14.8862 2.00000
218 -14.6383 2.00000
219 -14.3782 2.00000
220 -14.2770 2.00000
221 -13.9884 2.00000
222 -13.8648 2.00000
223 -13.7695 2.00000
224 -13.5703 2.00000
225 -13.4271 2.00000
226 -13.2062 2.00000
227 -13.1091 2.00000
228 -12.8662 2.00000
229 -12.6242 2.00000
230 -12.4814 2.00000
231 -12.3076 2.00000
232 -12.1169 2.00000
233 -11.9888 2.00000
234 -11.8087 2.00000
235 -11.7206 2.00000
236 -11.4379 2.00000
237 -11.3107 2.00000
238 -11.2177 2.00000
239 -11.0731 2.00000
240 -10.9405 2.00000
241 -10.7084 2.00000
242 -10.5869 2.00000
243 -10.5712 2.00000
244 -10.4299 2.00000
245 -10.2824 2.00000
246 -10.1668 2.00000
247 -9.8872 2.00000
248 -9.7994 2.00000
249 -9.6746 2.00000
250 -9.5739 2.00000
251 -9.4387 2.00000
252 -9.3742 2.00000
253 -9.1894 2.00000
254 -9.0171 2.00000
255 -8.8809 2.00000
256 -8.7710 2.00000
257 -8.6672 2.00000
258 -8.6358 2.00000
259 -8.5160 2.00000
260 -8.4292 2.00000
261 -8.3108 2.00000
262 -8.1244 2.00000
263 -8.0426 2.00000
264 -7.9155 2.00000
265 -7.8556 2.00000
266 -7.7552 2.00000
267 -7.6413 2.00000
268 -7.5691 2.00000
269 -7.4984 2.00000
270 -7.3733 2.00000
271 -7.2863 2.00000
272 -7.2268 2.00000
273 -7.1289 2.00000
274 -7.0417 2.00000
275 -6.9708 2.00000
276 -6.9218 2.00000
277 -6.8422 2.00000
278 -6.7926 2.00000
279 -6.7263 2.00000
280 -6.6070 2.00000
281 -6.4928 2.00000
282 -6.4365 2.00000
283 -6.3536 2.00000
284 -6.2020 2.00000
285 -6.1761 2.00000
286 -6.0630 2.00000
287 -5.9840 2.00000
288 -5.9219 2.00000
289 -5.8837 2.00000
290 -5.8287 2.00000
291 -5.6767 2.00000
292 -5.6253 2.00000
293 -5.6074 2.00000
294 -5.4647 2.00000
295 -5.4184 2.00000
296 -5.3700 2.00000
297 -5.3222 2.00000
298 -5.2405 2.00000
299 -5.2097 2.00000
300 -5.0819 2.00000
301 -4.9741 2.00000
302 -4.9301 2.00000
303 -4.8919 2.00000
304 -4.8330 2.00000
305 -4.7819 2.00000
306 -4.7245 2.00000
307 -4.6760 2.00000
308 -4.6229 2.00000
309 -4.5797 2.00000
310 -4.5427 2.00000
311 -4.5126 2.00000
312 -4.4157 2.00000
313 -4.3544 2.00000
314 -4.3097 2.00000
315 -4.2837 2.00000
316 -4.2137 2.00000
317 -4.1362 2.00000
318 -4.0726 2.00000
319 -4.0423 2.00000
320 -4.0120 2.00000
321 -3.9799 2.00000
322 -3.8850 2.00000
323 -3.8399 2.00000
324 -3.7970 2.00000
325 -3.7836 2.00000
326 -3.7094 2.00000
327 -3.6592 2.00000
328 -3.6036 2.00000
329 -3.5878 2.00000
330 -3.5130 2.00000
331 -3.4783 2.00000
332 -3.4033 2.00000
333 -3.3701 2.00000
334 -3.3421 2.00000
335 -3.2989 2.00000
336 -3.2715 2.00000
337 -3.2259 2.00000
338 -3.1958 2.00000
339 -3.1788 2.00000
340 -3.1463 2.00000
341 -3.0815 2.00000
342 -3.0440 2.00000
343 -2.9924 2.00000
344 -2.9561 2.00000
345 -2.9409 2.00000
346 -2.8882 2.00000
347 -2.8620 2.00000
348 -2.8106 2.00000
349 -2.7854 2.00000
350 -2.7538 2.00000
351 -2.7202 2.00000
352 -2.6842 2.00000
353 -2.6622 2.00000
354 -2.6004 2.00000
355 -2.5662 2.00000
356 -2.5141 2.00000
357 -2.4928 2.00000
358 -2.4638 2.00000
359 -2.4432 2.00000
360 -2.4278 2.00000
361 -2.3789 2.00000
362 -2.3477 2.00000
363 -2.3187 2.00000
364 -2.3078 2.00000
365 -2.2822 2.00000
366 -2.2657 2.00000
367 -2.2166 2.00000
368 -2.2045 2.00000
369 -2.1876 2.00000
370 -2.1778 2.00000
371 -2.1361 2.00000
372 -2.0960 2.00000
373 -2.0725 2.00000
374 -2.0450 2.00000
375 -2.0242 2.00000
376 -1.9985 2.00000
377 -1.9965 2.00000
378 -1.9685 2.00000
379 -1.9477 2.00000
380 -1.9287 2.00000
381 -1.8988 2.00000
382 -1.8679 2.00000
383 -1.8597 2.00000
384 -1.8387 2.00000
385 -1.8075 2.00000
386 -1.7864 2.00000
387 -1.7676 2.00000
388 -1.7447 2.00000
389 -1.7287 2.00000
390 -1.6999 2.00000
391 -1.6894 2.00000
392 -1.6658 2.00000
393 -1.6461 2.00000
394 -1.6245 2.00000
395 -1.5990 2.00000
396 -1.5797 2.00000
397 -1.5712 2.00000
398 -1.5386 2.00000
399 -1.5379 2.00000
400 -1.5236 2.00000
401 -1.4988 2.00000
402 -1.4748 2.00000
403 -1.4724 2.00000
404 -1.4488 2.00000
405 -1.4352 2.00000
406 -1.4228 2.00000
407 -1.4012 2.00000
408 -1.3749 2.00000
409 -1.3616 2.00000
410 -1.3526 2.00000
411 -1.3350 2.00000
412 -1.3224 2.00000
413 -1.3018 2.00000
414 -1.2847 2.00000
415 -1.2722 2.00000
416 -1.2563 2.00000
417 -1.2403 2.00000
418 -1.2262 2.00000
419 -1.2106 2.00000
420 -1.2057 2.00000
421 -1.1879 2.00000
422 -1.1797 2.00000
423 -1.1666 2.00000
424 -1.1648 2.00000
425 -1.1282 2.00000
426 -1.1178 2.00000
427 -1.1064 2.00000
428 -1.0939 2.00000
429 -1.0848 2.00000
430 -1.0749 2.00000
431 -1.0641 2.00000
432 -1.0560 2.00000
433 -1.0451 2.00000
434 -1.0332 2.00000
435 -1.0204 2.00000
436 -1.0052 2.00000
437 -1.0025 2.00000
438 -0.9916 2.00000
439 -0.9826 2.00000
440 -0.9716 2.00000
441 -0.9559 2.00000
442 -0.9452 2.00000
443 -0.9442 2.00000
444 -0.9299 2.00000
445 -0.9145 2.00000
446 -0.9114 2.00000
447 -0.8985 2.00000
448 -0.8907 2.00000
449 -0.8749 2.00000
450 -0.8661 2.00000
451 -0.8509 2.00000
452 -0.8472 2.00000
453 -0.8404 2.00000
454 -0.8314 2.00000
455 -0.8190 2.00000
456 -0.8126 2.00000
457 -0.7953 2.00000
458 -0.7913 2.00000
459 -0.7845 2.00000
460 -0.7750 2.00000
461 -0.7670 2.00000
462 -0.7531 2.00000
463 -0.7477 2.00000
464 -0.7367 2.00000
465 -0.7314 2.00000
466 -0.7202 2.00000
467 -0.7170 2.00000
468 -0.7081 2.00000
469 -0.6960 2.00000
470 -0.6863 2.00000
471 -0.6784 2.00000
472 -0.6718 2.00000
473 -0.6636 2.00000
474 -0.6579 2.00000
475 -0.6522 2.00000
476 -0.6438 2.00000
477 -0.6379 2.00000
478 -0.6321 2.00000
479 -0.6257 2.00000
480 -0.6195 2.00000
481 -0.6079 2.00000
482 -0.6040 2.00000
483 -0.5860 2.00000
484 -0.5828 2.00000
485 -0.5787 2.00000
486 -0.5731 2.00000
487 -0.5676 2.00000
488 -0.5551 2.00000
489 -0.5508 2.00000
490 -0.5416 2.00000
491 -0.5375 2.00000
492 -0.5288 2.00000
493 -0.5257 2.00000
494 -0.5223 2.00000
495 -0.5167 2.00000
496 -0.5137 2.00000
497 -0.5050 2.00000
498 -0.4991 2.00000
499 -0.4896 2.00000
500 -0.4844 2.00000
501 -0.4812 2.00000
502 -0.4725 2.00000
503 -0.4664 2.00000
504 -0.4630 2.00000
505 -0.4596 2.00000
506 -0.4527 2.00000
507 -0.4438 2.00000
508 -0.4402 2.00000
509 -0.4379 2.00000
510 -0.4353 2.00000
511 -0.4261 2.00000
512 -0.4237 2.00000
513 -0.4203 2.00000
514 -0.4156 2.00000
515 -0.4087 2.00000
516 -0.4032 2.00000
517 -0.3994 2.00000
518 -0.3961 2.00000
519 -0.3891 2.00000
520 -0.3845 2.00000
521 -0.3809 2.00000
522 -0.3720 2.00000
523 -0.3696 2.00000
524 -0.3657 2.00000
525 -0.3613 2.00000
526 -0.3570 2.00000
527 -0.3554 2.00000
528 -0.3510 2.00000
529 -0.3477 2.00000
530 -0.3392 2.00000
531 -0.3356 2.00000
532 -0.3326 2.00000
533 -0.3304 2.00000
534 -0.3271 2.00000
535 -0.3237 2.00000
536 -0.3189 2.00000
537 -0.3131 2.00000
538 -0.3073 2.00000
539 -0.3053 2.00000
540 -0.3027 2.00000
541 -0.2996 2.00000
542 -0.2959 2.00000
543 -0.2875 2.00000
544 -0.2870 2.00000
545 -0.2826 2.00000
546 -0.2804 2.00000
547 -0.2748 2.00000
548 -0.2726 2.00000
549 -0.2700 2.00000
550 -0.2657 2.00000
551 -0.2617 2.00000
552 -0.2606 2.00000
553 -0.2575 2.00000
554 -0.2540 2.00000
555 -0.2518 2.00000
556 -0.2473 2.00000
557 -0.2439 2.00000
558 -0.2404 2.00000
559 -0.2380 2.00000
560 -0.2342 2.00000
561 -0.2322 2.00000
562 -0.2305 2.00000
563 -0.2261 2.00000
564 -0.2245 2.00000
565 -0.2194 2.00000
566 -0.2171 2.00000
567 -0.2144 2.00000
568 -0.2135 2.00000
569 -0.2098 2.00000
570 -0.2072 2.00000
571 -0.2046 2.00000
572 -0.2010 2.00000
573 -0.1963 2.00000
574 -0.1949 2.00000
575 -0.1921 2.00000
576 -0.1898 2.00000
577 -0.1886 2.00000
578 -0.1868 2.00000
579 -0.1837 2.00000
580 -0.1817 2.00000
581 -0.1798 2.00000
582 -0.1770 2.00000
583 -0.1746 2.00000
584 -0.1714 2.00000
585 -0.1703 2.00000
586 -0.1682 2.00000
587 -0.1651 2.00000
588 -0.1625 2.00000
589 -0.1596 2.00000
590 -0.1577 2.00000
591 -0.1554 2.00000
592 -0.1539 2.00000
593 -0.1506 2.00000
594 -0.1478 2.00000
595 -0.1439 2.00000
596 -0.1420 2.00000
597 -0.1397 2.00000
598 -0.1387 2.00000
599 -0.1374 2.00000
600 -0.1353 2.00000
601 -0.1339 2.00000
602 -0.1287 2.00000
603 -0.1275 2.00000
604 -0.1238 2.00000
605 -0.1221 2.00000
606 -0.1206 2.00000
607 -0.1176 2.00000
608 -0.1153 2.00000
609 -0.1128 2.00000
610 -0.1120 2.00000
611 -0.1096 2.00000
612 -0.1079 2.00000
613 -0.1072 2.00000
614 -0.1036 2.00000
615 -0.1005 2.00000
616 -0.1000 2.00000
617 -0.0967 2.00000
618 -0.0939 2.00000
619 -0.0930 2.00000
620 -0.0905 2.00000
621 -0.0900 2.00000
622 -0.0882 2.00000
623 -0.0838 2.00000
624 -0.0824 2.00000
625 -0.0800 2.00000
626 -0.0784 2.00000
627 -0.0755 2.00000
628 -0.0734 2.00000
629 -0.0730 2.00000
630 -0.0713 2.00000
631 -0.0681 2.00000
632 -0.0661 2.00000
633 -0.0644 2.00000
634 -0.0627 2.00000
635 -0.0602 2.00000
636 -0.0580 2.00000
637 -0.0566 2.00000
638 -0.0553 2.00000
639 -0.0524 2.00000
640 -0.0502 2.00000
641 -0.0493 2.00000
642 -0.0467 2.00000
643 -0.0448 2.00000
644 -0.0441 2.00000
645 -0.0403 2.00000
646 -0.0383 2.00000
647 -0.0361 2.00000
648 -0.0352 2.00000
649 -0.0332 2.00000
650 -0.0305 2.00000
651 -0.0275 2.00000
652 -0.0259 2.00000
653 -0.0226 2.00000
654 -0.0200 2.00000
655 -0.0189 2.00000
656 -0.0175 2.00000
657 -0.0139 2.00000
658 -0.0120 2.00000
659 -0.0073 2.00000
660 -0.0053 2.00000
661 -0.0027 2.00000
662 0.0011 2.00000
663 0.0042 2.00000
664 0.0062 2.00000
665 0.0092 2.00000
666 0.0126 2.00000
667 0.0147 2.00000
668 0.0165 2.00000
669 0.0206 2.00000
670 0.0265 2.00000
671 0.0291 2.00000
672 0.0317 2.00000
673 0.0362 2.00000
674 0.0391 2.00000
675 0.0433 2.00000
676 0.0479 2.00000
677 0.0509 2.00000
678 0.0557 2.00000
679 0.0630 2.00000
680 0.0657 2.00000
681 0.0743 2.00000
682 0.0804 2.00000
683 0.0858 2.00000
684 0.0868 2.00000
685 0.0918 2.00000
686 0.0970 2.00000
687 0.1024 2.00000
688 0.1101 2.00000
689 0.1142 2.00000
690 0.1230 2.00000
691 0.1289 2.00000
692 0.1414 2.00000
693 0.1488 2.00000
694 0.1530 2.00000
695 0.1600 2.00000
696 0.1668 2.00000
697 0.1776 2.00000
698 0.1840 2.00000
699 0.1928 2.00000
700 0.2104 2.00000
701 0.2143 2.00000
702 0.2219 2.00000
703 0.2318 2.00000
704 0.2369 2.00000
705 0.2475 2.00000
706 0.2565 2.00000
707 0.2705 2.00000
708 0.2893 2.00000
709 0.2923 2.00000
710 0.3057 2.00000
711 0.3131 2.00000
712 0.3393 2.00000
713 0.3478 2.00000
714 0.3565 2.00000
715 0.3653 2.00000
716 0.3795 2.00000
717 0.3906 2.00000
718 0.4034 2.00000
719 0.4149 2.00000
720 0.4416 2.00000
721 0.4518 2.00000
722 0.4705 2.00000
723 0.4869 2.00000
724 0.4999 2.00000
725 0.5231 2.00000
726 0.5388 2.00000
727 0.5492 2.00000
728 0.5758 2.00000
729 0.5950 2.00000
730 0.6037 2.00000
731 0.6150 2.00000
732 0.6439 2.00000
733 0.6652 2.00000
734 0.6860 2.00000
735 0.7068 2.00000
736 0.7344 2.00000
737 0.7547 2.00000
738 0.7750 2.00000
739 0.8048 2.00000
740 0.8486 2.00000
741 0.8584 2.00000
742 0.8952 2.00000
743 0.9117 2.00000
744 0.9499 2.00000
745 0.9679 2.00000
746 0.9860 2.00000
747 1.0286 2.00000
748 1.0792 2.00000
749 1.1208 2.00000
750 1.1471 2.00000
751 1.1784 2.00000
752 1.1946 2.00000
753 1.2469 2.00000
754 1.2887 2.00000
755 1.3130 2.00000
756 1.3467 2.00000
757 1.4136 2.00000
758 1.4351 2.00000
759 1.4928 2.00000
760 1.5474 2.00000
761 1.5799 2.00000
762 1.6150 2.00000
763 1.6425 2.00000
764 1.6547 2.00000
765 1.6884 2.00000
766 1.7110 2.00000
767 1.7750 2.00000
768 1.8118 2.00000
769 1.9175 2.00000
770 1.9398 2.00000
771 2.0474 2.00000
772 2.0920 2.00000
773 2.1448 2.00000
774 2.2280 2.00000
775 2.3415 2.00000
776 2.3938 2.00000
777 2.4650 2.00000
778 2.5196 2.00001
779 2.5657 2.00005
780 2.6092 2.00017
781 2.6874 2.00130
782 2.7904 2.01101
783 2.8629 2.03302
784 3.0306 2.02598
785 3.0547 1.97417
786 3.1004 1.80300
787 3.2475 0.70862
788 3.3421 0.11906
789 3.4074 -0.04453
790 3.5474 -0.03933
791 3.6650 -0.00625
792 3.7819 -0.00043
793 3.8523 -0.00006
794 3.9094 -0.00001
795 4.1238 -0.00000
796 4.1731 -0.00000
797 4.2892 -0.00000
798 4.4807 -0.00000
799 4.5346 -0.00000
800 4.8693 -0.00000
801 4.9733 -0.00000
802 5.1414 -0.00000
803 5.1697 -0.00000
804 5.3360 -0.00000
805 5.4708 -0.00000
806 5.6452 -0.00000
807 5.8639 -0.00000
808 5.9643 -0.00000
809 6.0830 -0.00000
810 6.4015 -0.00000
811 6.5023 -0.00000
812 6.7148 -0.00000
813 6.8806 -0.00000
814 7.0491 -0.00000
815 7.2839 -0.00000
816 7.4941 -0.00000
817 7.7086 -0.00000
818 8.0102 -0.00000
819 8.2169 -0.00000
820 8.4240 -0.00000
821 8.7027 0.00000
822 8.9169 0.00000
823 9.4974 0.00000
824 9.6057 0.00000
825 9.8096 0.00000
826 10.2243 0.00000
827 10.5105 0.00000
828 10.8450 0.00000
829 11.0603 0.00000
830 11.5414 0.00000
831 11.7526 0.00000
832 11.9416 0.00000
833 12.5293 0.00000
834 12.7942 0.00000
835 13.1631 0.00000
836 13.3940 0.00000
837 13.9768 0.00000
838 14.2772 0.00000
839 14.8817 0.00000
840 15.2834 0.00000
841 16.2417 0.00000
842 16.4522 0.00000
843 17.0654 0.00000
844 17.5686 0.00000
845 18.0805 0.00000
846 19.3041 0.00000
847 19.6790 0.00000
848 21.0076 0.00000
849 22.1015 0.00000
850 22.9900 0.00000
851 23.4181 0.00000
852 24.3921 0.00000
853 24.8034 0.00000
854 25.2563 0.00000
855 26.8083 0.00000
856 27.5579 0.00000
857 28.1431 0.00000
858 29.1807 0.00000
859 29.8138 0.00000
860 31.7227 0.00000
861 32.5995 0.00000
862 34.2288 0.00000
863 35.5470 0.00000
864 37.3171 0.00000
865 39.2033 0.00000
866 40.7089 0.00000
867 41.7943 0.00000
868 44.4743 0.00000
869 45.3849 0.00000
870 48.3186 0.00000
871 50.1046 0.00000
872 51.3425 0.00000
873 53.9860 0.00000
874 58.7102 0.00000
875 61.0804 0.00000
876 65.4857 0.00000
877 68.1938 0.00000
878 72.9283 0.00000
879 77.5111 0.00000
880 85.3872 0.00000
881 86.8999 0.00000
882 95.3977 0.00000
883 101.5438 0.00000
884 109.5328 0.00000
885 114.5993 0.00000
886 121.3544 0.00000
887 128.4553 0.00000
888 141.8470 0.00000
889 157.9058 0.00000
890 173.3157 0.00000
891 193.2654 0.00000
892 218.1501 0.00000
893 231.2143 0.00000
894 279.1368 0.00000
895 290.0726 0.00000
896 315.2339 0.00000
897 392.2538 0.00000
898 469.1444 0.00000
899 541.8319 0.00000
900 583.9993 0.00000
901 655.5263 0.00000
902 699.7284 0.00000
903 924.8869 0.00000
904 1242.1426 0.00000
905 1939.3153 0.00000
906 2107.3894 0.00000
907 4970.0964 0.00000
908 54096.1049 0.00000
909 ********** 0.00000
910 ********** 0.00000
911 ********** 0.00000
912 ********** 0.00000
913 ********** 0.00000
914 ********** 0.00000
915 ********** 0.00000
916 ********** 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-5.273 10.879 0.008 -0.011 -0.012 -0.002 0.037 0.015
10.879 3.299 0.003 0.025 0.009 0.005 -0.021 -0.007
0.008 0.003 -17.499 -0.042 -0.037 8.249 0.043 0.035
-0.011 0.025 -0.042 -17.519 -0.044 0.043 8.267 0.046
-0.012 0.009 -0.037 -0.044 -17.603 0.035 0.046 8.358
-0.002 0.005 8.249 0.043 0.035 6.135 -0.024 -0.020
0.037 -0.021 0.043 8.267 0.046 -0.024 6.127 -0.025
0.015 -0.007 0.035 0.046 8.358 -0.020 -0.025 6.077
-0.042 0.020 -0.013 -0.003 0.001 0.010 0.002 -0.000
-0.049 0.025 -0.022 0.001 -0.003 0.021 -0.000 0.002
0.022 -0.012 -0.000 -0.025 0.005 -0.000 0.024 -0.004
-0.052 0.027 -0.003 -0.012 -0.023 0.002 0.009 0.021
-0.062 0.033 -0.000 -0.001 -0.007 -0.000 0.000 0.006
-0.043 0.021 -0.014 -0.004 0.001 0.010 0.002 0.000
-0.050 0.026 -0.022 0.001 -0.004 0.021 -0.000 0.002
0.022 -0.013 -0.000 -0.026 0.005 -0.000 0.024 -0.004
-0.053 0.029 -0.004 -0.012 -0.023 0.002 0.009 0.022
-0.063 0.034 -0.000 -0.001 -0.007 -0.000 0.000 0.006
total augmentation occupancy for first ion, spin component: 1
3.862 -0.691 0.073 0.115 0.041 0.031 0.019 -0.017 0.033 0.083 -0.253 0.150 0.273 -0.045 -0.100 0.226
-0.691 0.394 -0.004 -0.072 -0.023 -0.021 0.025 -0.000 -0.069 -0.048 0.061 -0.040 -0.003 0.068 0.057 -0.057
0.073 -0.004 0.511 -0.099 -0.061 -0.005 0.000 -0.002 -0.025 0.052 -0.048 0.043 0.072 0.001 -0.037 0.033
0.115 -0.072 -0.099 0.501 0.042 0.014 -0.011 0.007 0.028 0.149 -0.060 -0.024 -0.046 -0.036 -0.136 0.066
0.041 -0.023 -0.061 0.042 0.371 0.010 -0.021 -0.004 -0.017 -0.049 0.016 0.057 -0.008 0.019 0.051 -0.019
0.031 -0.021 -0.005 0.014 0.010 0.023 -0.009 -0.001 0.018 -0.010 0.025 -0.001 0.015 -0.015 0.009 -0.020
0.019 0.025 0.000 -0.011 -0.021 -0.009 0.044 -0.003 -0.018 0.019 -0.016 -0.028 -0.017 0.013 -0.019 0.015
-0.017 -0.000 -0.002 0.007 -0.004 -0.001 -0.003 0.028 -0.017 0.032 0.011 -0.012 -0.012 0.014 -0.031 -0.009
0.033 -0.069 -0.025 0.028 -0.017 0.018 -0.018 -0.017 1.916 0.270 0.069 0.248 0.146 -1.712 -0.238 -0.065
0.083 -0.048 0.052 0.149 -0.049 -0.010 0.019 0.032 0.270 1.613 -0.018 -0.040 0.192 -0.278 -1.459 0.026
-0.253 0.061 -0.048 -0.060 0.016 0.025 -0.016 0.011 0.069 -0.018 1.272 -0.063 -0.167 -0.044 0.052 -1.148
0.150 -0.040 0.043 -0.024 0.057 -0.001 -0.028 -0.012 0.248 -0.040 -0.063 1.295 0.317 -0.204 0.055 0.046
0.273 -0.003 0.072 -0.046 -0.008 0.015 -0.017 -0.012 0.146 0.192 -0.167 0.317 1.328 -0.120 -0.156 0.117
-0.045 0.068 0.001 -0.036 0.019 -0.015 0.013 0.014 -1.712 -0.278 -0.044 -0.204 -0.120 1.556 0.249 0.035
-0.100 0.057 -0.037 -0.136 0.051 0.009 -0.019 -0.031 -0.238 -1.459 0.052 0.055 -0.156 0.249 1.348 -0.061
0.226 -0.057 0.033 0.066 -0.019 -0.020 0.015 -0.009 -0.065 0.026 -1.148 0.046 0.117 0.035 -0.061 1.060
-0.122 0.038 -0.071 0.010 -0.050 0.001 0.025 0.009 -0.208 0.001 0.029 -1.179 -0.283 0.178 -0.021 -0.021
-0.226 0.001 -0.067 0.046 0.013 -0.012 0.018 0.010 -0.127 -0.200 0.158 -0.288 -1.226 0.105 0.157 -0.105
------------------------ 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 0.4765: real time 0.4833
FORLOC: cpu time 0.2084: real time 0.2083
FORNL : cpu time 11.4031: real time 11.4042
STRESS: cpu time 27.8766: real time 27.8926
FORCOR: cpu time 0.3611: real time 0.3610
FORHAR: cpu time 0.1980: real time 0.1980
MIXING: cpu time 0.0688: real time 0.0688
OFIELD: cpu time 0.0000: real time 0.0000
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 584597.55951584572.15522************ 50.49206 533.96264 -533.32849
Hartree289684.63783289216.22241************ 2359.48684 633.27388 74.04017
E(xc) -6159.62865 -6159.42300 -6167.38192 -0.44713 0.24037 0.03655
Local ************************810217.29485 -1772.90866 -16.65686 246.45576
n-local************************************************************************
augment 784.94849 791.73184 775.56079 22.86117 -9.46039 21.80964
Kinetic 18652.88346 18675.03999 18753.94141 -50.84154 11.83247 3.78783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ******************************************************************************************
in kB ******************************************************************************************
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 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
-----------------------------------------------------------------------------------------------
-.990E+01 -.414E+02 0.350E+04 -.374E+00 0.482E-01 -.655E+04 0.153E+06 0.215E+04 -.171E+08 0.152E+02 0.411E+02 0.305E+04
0.301E+03 -.211E+03 -.444E+04 -.373E+03 -.209E+03 0.634E+04 0.485E+07 0.230E+07 0.319E+07 0.458E+02 0.420E+03 -.188E+04
-.498E+02 0.604E+02 0.594E+03 -.196E+01 0.194E+01 0.682E+03 0.218E+08 -.416E+07 -.148E+08 0.279E+02 -.759E+02 -.128E+04
0.162E+03 -.827E+02 0.189E+04 -.710E+00 0.952E-02 -.553E+03 0.522E+07 -.633E+06 -.834E+07 -.160E+03 0.699E+02 -.133E+04
0.148E+03 -.143E+03 0.228E+04 -.206E+00 0.196E+00 -.179E+04 0.398E+07 0.187E+08 0.152E+08 -.117E+03 0.140E+03 -.483E+03
0.591E+02 -.287E+02 -.842E+03 -.582E+01 0.186E+01 0.192E+04 -.601E+07 -.126E+08 -.399E+07 -.625E+02 0.142E+02 -.107E+04
0.877E+03 -.993E+03 -.367E+04 -.195E+03 0.194E+03 0.568E+04 -.163E+07 -.825E+07 0.368E+07 -.669E+03 0.789E+03 -.200E+04
0.360E+02 -.518E+02 0.317E+04 -.772E+01 -.765E+01 -.551E+04 -.665E+07 0.137E+08 -.230E+08 -.335E+02 0.709E+02 0.232E+04
0.145E+03 -.198E+03 0.288E+04 -.889E-01 0.283E-01 -.426E+04 -.130E+08 0.216E+08 -.693E+07 -.124E+03 0.194E+03 0.136E+04
0.158E+03 -.256E+03 -.262E+04 -.397E+02 -.210E+01 0.441E+04 -.125E+08 0.155E+08 0.637E+07 -.123E+03 0.253E+03 -.180E+04
0.106E+03 -.112E+02 -.155E+04 -.236E+02 0.234E+02 0.316E+04 -.256E+08 -.160E+08 -.130E+08 -.648E+02 -.765E+01 -.159E+04
0.307E+02 -.103E+03 0.265E+04 -.113E+01 -.105E+01 -.302E+04 0.184E+08 0.514E+07 0.154E+08 -.281E+02 0.105E+03 0.379E+03
0.411E+02 0.560E+02 0.332E+04 -.712E+00 -.149E+02 -.653E+04 -.235E+08 0.105E+07 -.123E+08 -.257E+02 -.302E+02 0.319E+04
0.442E+02 0.764E+03 -.460E+04 -.262E+03 -.246E+02 0.632E+04 -.240E+08 0.766E+08 0.987E+07 0.206E+03 -.727E+03 -.170E+04
-.141E+03 0.624E+02 0.660E+03 -.151E+01 -.141E+01 0.683E+03 -.339E+07 -.214E+08 -.173E+08 0.156E+03 -.477E+02 -.135E+04
0.120E+03 0.157E+03 0.172E+04 -.548E+00 -.438E+00 -.553E+03 0.909E+07 0.290E+07 -.138E+08 -.120E+03 -.135E+03 -.116E+04
0.111E+02 0.129E+03 0.234E+04 -.184E+00 -.521E+00 -.179E+04 0.118E+08 0.264E+07 -.932E+07 -.134E+02 -.123E+03 -.566E+03
0.707E+02 -.543E+02 -.868E+03 -.220E+01 -.262E+01 0.191E+04 0.935E+07 0.371E+08 0.185E+08 -.787E+02 0.590E+02 -.107E+04
0.185E+03 0.465E+03 -.381E+04 -.352E+02 -.146E+03 0.551E+04 0.515E+07 -.116E+08 0.141E+08 -.151E+03 -.317E+03 -.171E+04
0.311E+03 0.345E+03 0.337E+04 -.119E+02 -.238E-01 -.550E+04 0.126E+08 0.133E+08 0.437E+07 -.303E+03 -.333E+03 0.212E+04
0.154E+02 0.527E+02 0.293E+04 -.111E+00 -.263E+01 -.426E+04 0.616E+07 -.122E+08 0.265E+07 -.180E+02 -.580E+02 0.133E+04
-.125E+03 0.577E+03 -.216E+04 0.507E+02 -.139E+02 0.431E+04 -.427E+08 0.238E+07 -.344E+07 0.852E+02 -.536E+03 -.212E+04
-.506E+03 0.166E+02 -.181E+04 -.138E+02 -.142E+02 0.317E+04 0.587E+07 -.317E+07 -.248E+07 0.502E+03 -.157E+02 -.137E+04
0.265E+03 0.403E+03 0.253E+04 -.135E+01 -.591E-01 -.302E+04 -.126E+08 0.132E+08 0.447E+07 -.255E+03 -.404E+03 0.502E+03
0.107E+03 0.258E+02 0.346E+04 -.693E+00 0.149E+02 -.653E+04 -.272E+06 0.177E+07 -.126E+08 -.106E+03 -.392E+02 0.306E+04
0.155E+03 -.286E+03 -.543E+04 -.737E+02 0.739E+02 0.657E+04 0.824E+07 0.268E+08 -.486E+08 -.774E+02 0.238E+03 -.123E+04
-.336E+02 -.975E+02 0.540E+03 -.876E+00 -.537E+00 0.679E+03 -.143E+08 0.133E+07 0.103E+07 0.286E+02 0.996E+02 -.120E+04
0.232E+03 -.996E+02 0.168E+04 -.441E+00 0.428E+00 -.554E+03 0.438E+07 0.393E+08 0.327E+07 -.206E+03 0.855E+02 -.112E+04
0.123E+03 -.160E+01 0.223E+04 -.147E+00 0.325E+00 -.179E+04 0.367E+08 0.611E+07 -.427E+08 -.120E+03 -.614E+01 -.445E+03
0.965E+02 0.716E+02 -.832E+03 -.766E+00 0.647E+00 0.191E+04 0.138E+08 -.531E+07 0.145E+08 -.102E+03 -.668E+02 -.109E+04
0.900E+03 0.103E+04 -.333E+04 -.324E+03 -.191E+03 0.539E+04 0.993E+08 0.806E+08 0.957E+07 -.554E+03 -.763E+03 -.206E+04
0.279E+03 -.242E+03 0.356E+04 -.772E+01 0.767E+01 -.551E+04 -.182E+08 0.147E+07 0.436E+07 -.268E+03 0.234E+03 0.197E+04
0.309E+03 0.117E+03 0.300E+04 -.108E+00 0.260E+01 -.426E+04 0.116E+07 -.340E+07 -.130E+08 -.318E+03 -.122E+03 0.125E+04
0.161E+02 -.226E+03 -.111E+04 0.156E+02 -.180E+02 0.408E+04 0.142E+08 0.149E+08 -.208E+08 -.454E+02 0.242E+03 -.290E+04
-.404E+02 0.172E+02 -.127E+04 -.162E+02 -.958E+01 0.314E+04 0.281E+07 -.275E+07 0.471E+07 0.444E+02 0.105E+02 -.186E+04
0.127E+03 -.371E+03 0.240E+04 -.112E+01 0.111E+01 -.302E+04 -.182E+08 0.228E+08 -.749E+07 -.158E+03 0.341E+03 0.611E+03
0.100E+03 -.134E+03 0.344E+04 -.147E+02 0.511E-01 -.653E+04 0.166E+08 0.104E+08 -.101E+08 -.900E+02 0.135E+03 0.308E+04
-.301E+03 -.152E+03 -.448E+04 0.158E+03 -.207E+03 0.637E+04 0.957E+07 0.971E+07 -.245E+07 0.152E+03 0.343E+03 -.187E+04
0.126E+03 0.165E+03 0.606E+03 0.529E+00 0.867E+00 0.679E+03 -.132E+08 -.478E+08 -.206E+08 -.116E+03 -.134E+03 -.125E+04
-.271E+02 -.351E+02 0.205E+04 0.621E+00 -.203E+00 -.553E+03 0.393E+08 0.178E+08 -.194E+08 0.165E+02 0.323E+02 -.149E+04
0.595E+02 -.173E+03 0.233E+04 -.322E+00 0.136E+00 -.179E+04 -.180E+07 -.598E+06 0.814E+07 -.514E+02 0.173E+03 -.553E+03
0.483E+03 0.507E+03 -.621E+03 0.650E+01 -.187E+01 0.192E+04 0.494E+07 -.132E+08 0.149E+08 -.481E+03 -.510E+03 -.129E+04
-.980E+03 -.110E+04 -.314E+04 0.193E+03 0.323E+03 0.539E+04 0.227E+08 -.386E+07 -.132E+09 0.727E+03 0.723E+03 -.219E+04
0.468E+02 -.320E+02 0.315E+04 0.218E+00 -.117E+02 -.550E+04 -.507E+07 -.107E+08 0.548E+07 -.442E+02 0.455E+02 0.237E+04
-.500E+02 -.430E+03 0.288E+04 -.257E+01 0.255E-01 -.426E+04 0.861E+07 0.176E+08 0.201E+08 0.504E+02 0.417E+03 0.136E+04
0.271E+03 0.353E+03 -.297E+04 0.651E+02 -.684E+02 0.434E+04 -.125E+08 -.351E+08 -.309E+08 -.312E+03 -.281E+03 -.136E+04
-.275E+02 -.145E+02 -.147E+04 0.965E+01 0.162E+02 0.314E+04 -.266E+07 -.350E+07 -.508E+06 0.160E+02 -.202E+01 -.166E+04
-.225E+02 -.647E+02 0.270E+04 0.938E-01 -.128E+01 -.302E+04 -.406E+07 -.481E+07 -.220E+07 0.260E+02 0.570E+02 0.336E+03
0.167E+03 0.200E+03 0.326E+04 -.344E+02 -.351E+02 -.648E+04 -.104E+07 -.159E+07 -.481E+07 -.130E+03 -.160E+03 0.321E+04
-.316E+03 0.613E+03 -.403E+04 0.541E+03 -.532E+03 0.544E+04 0.563E+08 0.103E+08 -.553E+08 -.538E+02 -.249E+03 -.160E+04
0.338E+03 0.764E+02 0.742E+03 -.404E+00 -.698E+00 0.680E+03 0.153E+08 -.589E+08 0.112E+07 -.309E+03 -.442E+02 -.138E+04
-.304E+01 0.110E+03 0.196E+04 0.341E+00 -.335E+00 -.553E+03 0.949E+07 0.387E+08 0.429E+07 -.257E+01 -.898E+02 -.139E+04
0.719E+02 0.306E+02 0.240E+04 -.419E+00 -.534E+00 -.179E+04 0.685E+05 0.674E+07 0.808E+06 -.627E+02 -.618E+02 -.612E+03
0.544E+03 -.410E+03 -.560E+03 0.433E+00 -.421E+00 0.191E+04 0.167E+08 0.529E+08 0.660E+07 -.536E+03 0.438E+03 -.136E+04
0.181E+03 0.199E+03 -.358E+04 -.201E+03 -.140E+03 0.518E+04 0.104E+08 0.192E+07 -.130E+07 0.266E+02 -.533E+02 -.162E+04
-.308E+03 0.302E+03 0.331E+04 0.340E+00 -.298E-01 -.547E+04 -.151E+08 0.251E+07 -.163E+08 0.286E+03 -.294E+03 0.217E+04
0.125E+03 0.363E+03 0.289E+04 -.355E+01 -.363E+01 -.425E+04 0.397E+07 -.196E+07 -.126E+08 -.105E+03 -.340E+03 0.136E+04
0.576E+03 -.211E+03 -.281E+04 -.647E+02 0.649E+02 0.417E+04 0.770E+07 -.885E+07 -.207E+08 -.489E+03 0.145E+03 -.136E+04
0.541E+03 0.413E+01 -.180E+04 -.129E+02 -.283E+01 0.312E+04 0.194E+08 0.327E+08 0.126E+08 -.521E+03 -.195E+02 -.134E+04
-.251E+03 0.391E+03 0.245E+04 0.852E-01 -.541E-01 -.302E+04 0.130E+07 0.222E+08 -.170E+08 0.250E+03 -.376E+03 0.559E+03
0.186E+03 -.394E+02 0.351E+04 -.344E+02 0.351E+02 -.648E+04 0.264E+08 -.104E+08 0.175E+07 -.145E+03 0.920E+01 0.295E+04
-.552E+03 -.127E+03 -.477E+04 0.216E+02 0.253E+03 0.632E+04 0.283E+08 0.907E+07 0.144E+08 0.522E+03 -.111E+03 -.155E+04
0.304E+03 -.776E+02 0.553E+03 0.143E+00 -.161E+00 0.679E+03 -.761E+07 -.221E+08 -.815E+07 -.249E+03 0.690E+02 -.120E+04
-.732E+02 -.326E+02 0.175E+04 0.446E+00 0.538E+00 -.553E+03 0.160E+07 -.376E+07 0.665E+07 0.706E+02 0.323E+02 -.121E+04
-.290E+02 0.620E+02 0.207E+04 -.395E+00 0.398E+00 -.179E+04 -.943E+06 0.152E+08 0.185E+07 0.204E+02 -.638E+02 -.298E+03
0.598E+02 -.180E+01 -.969E+03 0.267E+01 0.213E+01 0.191E+04 -.275E+08 0.745E+07 0.824E+07 -.409E+02 0.964E+01 -.954E+03
-.368E+03 -.203E+03 0.135E+04 0.673E+00 -.615E+00 -.283E+04 -.150E+08 0.185E+09 -.195E+09 0.240E+03 0.123E+03 0.154E+04
-.221E+03 -.271E+03 0.327E+04 0.214E+00 0.118E+02 -.550E+04 -.805E+07 0.673E+07 0.127E+07 0.221E+03 0.248E+03 0.222E+04
-.468E+02 0.845E+02 0.300E+04 -.355E+01 0.361E+01 -.425E+04 0.120E+08 -.406E+08 0.635E+08 0.417E+02 -.828E+02 0.128E+04
-.184E+03 -.254E+02 -.216E+04 0.147E+02 -.517E+02 0.431E+04 -.199E+08 0.128E+07 -.117E+09 0.201E+03 0.840E+02 -.214E+04
0.102E+03 -.526E+02 -.149E+04 0.697E+01 -.712E+01 0.319E+04 0.138E+07 0.136E+07 -.306E+07 -.929E+02 0.558E+02 -.170E+04
-.321E+03 -.327E+03 0.251E+04 0.849E-01 0.133E+01 -.302E+04 0.682E+07 0.606E+07 0.208E+07 0.301E+03 0.314E+03 0.506E+03
-.118E+03 -.111E+03 0.332E+04 0.151E+02 0.696E-01 -.653E+04 0.647E+07 0.760E+07 0.190E+08 0.944E+02 0.843E+02 0.319E+04
-.221E+03 0.103E+03 -.434E+04 0.251E+03 -.252E+03 0.642E+04 -.163E+08 0.681E+07 -.166E+07 -.299E+02 0.135E+03 -.205E+04
-.143E+03 0.161E+03 0.541E+03 0.143E+01 0.150E+01 0.683E+03 -.361E+07 0.329E+08 0.268E+08 0.139E+03 -.179E+03 -.125E+04
-.208E+03 0.651E+02 0.199E+04 0.884E-01 -.863E-01 -.552E+03 -.270E+07 -.734E+07 0.150E+08 0.189E+03 -.497E+02 -.143E+04
-.106E+03 -.116E+03 0.237E+04 0.528E+00 0.173E+00 -.179E+04 -.250E+08 0.916E+07 0.920E+07 0.104E+03 0.103E+03 -.584E+03
-.561E+03 0.606E+03 -.604E+03 -.645E+00 0.671E+00 0.193E+04 -.143E+07 0.551E+08 0.127E+08 0.553E+03 -.580E+03 -.135E+04
-.319E+03 -.311E+03 -.380E+04 0.146E+03 0.362E+02 0.551E+04 -.276E+07 -.172E+07 -.123E+06 0.185E+03 0.271E+03 -.172E+04
-.503E+02 -.133E+03 0.311E+04 0.750E+01 -.755E+01 -.551E+04 0.163E+07 0.359E+07 -.273E+07 0.506E+02 0.130E+03 0.238E+04
-.995E+01 -.878E+02 0.289E+04 0.266E+01 0.284E-01 -.426E+04 0.913E+07 0.182E+08 -.275E+08 0.264E+02 0.864E+02 0.137E+04
-.398E+03 0.358E+03 -.323E+04 -.138E+02 0.144E+02 0.442E+04 -.165E+07 0.316E+07 -.476E+07 0.406E+03 -.373E+03 -.118E+04
-.548E+02 0.452E+03 -.178E+04 0.143E+02 0.137E+02 0.317E+04 0.298E+08 0.118E+09 -.255E+08 0.390E+02 -.454E+03 -.139E+04
0.171E+02 -.110E+03 0.255E+04 0.104E+01 -.105E+01 -.302E+04 -.150E+08 0.300E+07 -.153E+07 -.144E+02 0.104E+03 0.447E+03
-.149E+03 0.678E+02 0.320E+04 0.351E+02 -.345E+02 -.648E+04 0.814E+07 -.302E+07 -.884E+07 0.124E+03 -.333E+02 0.326E+04
0.331E+02 0.441E+03 -.467E+04 0.206E+03 -.154E+03 0.637E+04 0.756E+07 0.108E+08 0.517E+07 -.234E+03 -.290E+03 -.169E+04
-.334E+02 0.111E+02 0.123E+04 0.191E+01 -.189E+01 0.682E+03 -.792E+07 0.817E+07 -.114E+08 0.490E+02 -.207E+02 -.188E+04
-.104E+03 0.139E+03 0.194E+04 0.207E+00 -.613E+00 -.553E+03 -.459E+08 -.149E+08 -.989E+07 0.109E+03 -.101E+03 -.137E+04
-.519E+02 0.834E+02 0.246E+04 0.603E+00 -.594E+00 -.179E+04 -.283E+06 0.651E+07 0.122E+07 0.582E+02 -.776E+02 -.669E+03
-.620E+03 -.564E+03 -.474E+03 0.193E+01 -.645E+01 0.192E+04 0.108E+08 0.998E+07 -.108E+08 0.623E+03 0.549E+03 -.145E+04
-.416E+03 0.451E+03 -.410E+04 0.235E+03 -.236E+03 0.554E+04 0.691E+07 0.463E+07 -.675E+07 0.146E+03 -.216E+03 -.146E+04
-.684E+02 0.652E+02 0.324E+04 0.116E+02 -.284E-01 -.550E+04 0.196E+08 0.867E+07 -.171E+08 0.576E+02 -.655E+02 0.227E+04
-.136E+03 0.590E+02 0.285E+04 0.366E+01 -.361E+01 -.425E+04 0.111E+07 -.818E+07 0.105E+08 0.124E+03 -.629E+02 0.139E+04
-.502E+03 0.445E+02 -.290E+04 0.693E+02 -.648E+02 0.434E+04 -.747E+07 -.435E+07 -.294E+06 0.413E+03 0.269E+02 -.144E+04
-.112E+03 0.182E+03 -.202E+04 0.247E+02 -.247E+02 0.318E+04 -.376E+08 -.248E+08 0.453E+08 0.682E+02 -.145E+03 -.116E+04
-.123E+02 0.284E+03 0.266E+04 0.126E+01 -.680E-01 -.302E+04 -.116E+08 -.364E+08 -.273E+07 0.859E+01 -.242E+03 0.357E+03
-.301E+03 -.480E+02 0.317E+04 0.351E+02 0.344E+02 -.648E+04 0.211E+08 -.973E+07 0.128E+08 0.250E+03 0.523E+01 0.326E+04
0.144E+03 -.386E+03 -.471E+04 0.209E+03 0.370E+03 0.634E+04 -.292E+07 -.932E+06 0.312E+07 -.350E+03 0.301E+02 -.163E+04
-.681E+02 -.246E+03 0.621E+03 0.725E+00 0.395E+00 0.680E+03 -.357E+08 -.487E+08 -.117E+08 0.914E+02 0.245E+03 -.130E+04
-.113E+03 -.616E+02 0.172E+04 -.569E-02 0.699E+00 -.553E+03 0.135E+08 -.430E+08 0.134E+08 0.111E+03 0.633E+02 -.117E+04
-.108E+03 -.371E+02 0.232E+04 0.541E+00 0.422E+00 -.179E+04 0.106E+08 0.918E+07 -.884E+07 0.109E+03 0.215E+02 -.541E+03
-.646E+02 -.397E+02 -.859E+03 -.180E+01 0.575E+01 0.192E+04 -.175E+08 0.862E+07 -.504E+06 0.875E+02 0.247E+02 -.108E+04
-.143E+03 -.138E+03 -.379E+04 0.139E+03 0.202E+03 0.518E+04 0.176E+08 -.926E+07 0.964E+08 0.998E+00 -.697E+02 -.146E+04
-.264E+02 0.511E+02 0.319E+04 0.750E+01 0.758E+01 -.551E+04 0.886E+07 0.156E+08 -.275E+08 0.240E+02 -.535E+02 0.231E+04
-.294E+03 -.354E+02 0.297E+04 0.366E+01 0.358E+01 -.425E+04 -.116E+07 0.204E+08 0.110E+08 0.293E+03 0.184E+02 0.129E+04
0.169E+03 -.377E+03 -.230E+04 0.283E+01 0.389E+02 0.441E+04 -.176E+08 0.672E+06 -.205E+08 -.173E+03 0.330E+03 -.208E+04
-.525E+02 -.606E+03 -.157E+04 0.295E+01 0.130E+02 0.312E+04 0.672E+07 -.910E+07 0.144E+08 0.458E+02 0.584E+03 -.154E+04
0.850E+02 -.246E+02 0.265E+04 0.103E+01 0.112E+01 -.302E+04 -.615E+07 -.112E+08 0.199E+08 -.774E+02 0.441E+02 0.371E+03
0.355E+03 -.308E+03 -.520E+04 -.729E+03 0.735E+03 0.703E+04 -.105E+09 -.277E+08 0.409E+08 0.257E+03 -.311E+03 -.170E+04
-----------------------------------------------------------------------------------------------
-.334E+02 0.279E+03 0.343E+05 0.341E-11 0.909E-12 0.191E-10 0.711E+08 0.608E+09 -.495E+09 0.105E+03 -.291E+03 -.343E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.78036 0.78572 5.77928 -498913.667993****************************
2.73804 2.52391 23.27133 4200312.057372**************7722799.949025
0.78036 0.78572 15.17604 ******************************************
2.34647 2.35183 13.60993 4564987.256540****************************
0.78036 0.78572 12.04383 3326283.091349****************************
2.34647 2.35183 16.74215 **************************** 544835.218216
0.80903 0.75671 21.52565 ****************************8215891.497795
2.34647 2.35183 7.34548 **************8143172.257885**************
0.78036 0.78572 8.91161 ******************************************
2.34647 2.35183 19.87437 **************9920908.099753**************
0.78036 0.78572 18.30826 ******************************************
2.34647 2.35183 10.47772 **************-438828.757576**************
0.78036 3.91794 5.77928 ******************************************
2.42141 5.41294 22.97509 ******************************************
0.78036 3.91794 15.17604 ******************************************
2.34647 5.48405 13.60993 8434664.731690****************************
0.78036 3.91794 12.04383 ******************************************
2.34647 5.48405 16.74215 8697188.019097****************************
0.77158 3.97841 21.61297 4502439.441500****************************
2.34647 5.48405 7.34548 **************7753663.7591088904904.770491
0.78036 3.91794 8.91161 5506118.454336**************7182450.618920
2.34647 5.48405 19.87437 ****************************1096617.288952
0.78036 3.91794 18.30826 5221789.650953**************2060497.251537
2.34647 5.48405 10.47772 **************7588457.5381449003508.268461
0.78036 7.05016 5.77928 -923871.503833****************************
2.41296 8.55033 22.37144 7591389.172231****************************
0.78036 7.05016 15.17604 ****************************5566537.627289
2.34647 8.61627 13.60993 3723042.379153**************7802458.764605
0.78036 7.05016 12.04383 ************** 528641.290125**************
2.34647 8.61627 16.74215 ******************************************
1.33183 7.11238 21.49601 ******************************************
2.34647 8.61627 7.34548 ****************************8892370.867991
0.78036 7.05016 8.91161 509426.281854****************************
2.34647 8.61627 19.87437 **************9326173.525423**************
0.78036 7.05016 18.30826 2153128.017694**************9244604.650214
2.34647 8.61627 10.47772 ******************************************
3.91258 0.78572 5.77928 **************4859079.199418**************
5.14662 2.29130 23.18222 8920849.2271324134998.4593042083384.024386
3.91258 0.78572 15.17604 ******************************************
5.47869 2.35183 13.60993 ******************************************
3.91258 0.78572 12.04383 ******************************************
5.47869 2.35183 16.74215 4291226.457230****************************
3.84831 0.23444 21.49177 ******************************************
5.47869 2.35183 7.34548 ******************************************
3.91258 0.78572 8.91161 7956011.515578****************************
5.47869 2.35183 19.87437 ******************************************
3.91258 0.78572 18.30826 ****************************4028679.422745
5.47869 2.35183 10.47772 ****************************2332308.142195
3.91258 3.91794 5.77928 ****************************-274947.483408
5.43094 5.52815 22.57043 **************4722799.318669**************
3.91258 3.91794 15.17604 ****************************5655156.973343
5.47869 5.48405 13.60993 8840802.929198**************8827348.468389
3.91258 3.91794 12.04383 -583621.9142221167391.6704495345466.990507
5.47869 5.48405 16.74215 ******************************************
4.06507 3.84758 21.41669 9781736.801362**************3232088.129959
5.47869 5.48405 7.34548 ******************************************
3.91258 3.91794 8.91161 3313177.376975****************************
5.47869 5.48405 19.87437 7046276.701282****************************
3.91258 3.91794 18.30826 ******************************************
5.47869 5.48405 10.47772 645930.109024****************************
3.91258 7.05016 5.77928 ****************************6284798.484147
5.55392 8.54686 22.96864 **************3496410.562944**************
3.91258 7.05016 15.17604 ******************************************
5.47869 8.61627 13.60993 951756.121010****************************
3.91258 7.05016 12.04383 **************9591359.3872686385911.792211
5.47869 8.61627 16.74215 **************1873652.603508**************
5.44704 5.48498 1.90554 ******************************************
5.47869 8.61627 7.34548 **************1152175.0445025805676.522479
3.91258 7.05016 8.91161 ******************************************
5.47869 8.61627 19.87437 ******************************************
3.91258 7.05016 18.30826 730246.030449**************1480978.824641
5.47869 8.61627 10.47772 6167668.167928 486286.8061386619522.446351
7.04480 0.78572 5.77928 5816727.8684532019654.929042**************
8.38606 2.57641 22.95949 **************1232982.4395272880511.495464
7.04480 0.78572 15.17604 ******************************************
8.61091 2.35183 13.60993 ******************************************
7.04480 0.78572 12.04383 **************3580236.300154**************
8.61091 2.35183 16.74215 ******************************************
6.98602 0.79611 21.61109 ****************************4413607.433980
8.61091 2.35183 7.34548 973001.088690**************1804616.436702
7.04480 0.78572 8.91161 8474713.841109****************************
8.61091 2.35183 19.87437 ****************************-217971.996826
7.04480 0.78572 18.30826 ******************************************
8.61091 2.35183 10.47772 ****************************3010741.678931
7.04480 3.91794 5.77928 7490239.431670****************************
8.67243 5.81210 23.18037 6910104.2734495239257.2938089704196.879109
7.04480 3.91794 15.17604 **************2592371.523058**************
8.61091 5.48405 13.60993 ******************************************
7.04480 3.91794 12.04383 -934985.546538 933246.3796155758092.133196
8.61091 5.48405 16.74215 **************4406243.065247**************
6.93660 4.02998 21.98684 6256076.671229-949121.664512**************
8.61091 5.48405 7.34548 **************3097534.412036**************
7.04480 3.91794 8.91161 456547.373462****************************
8.61091 5.48405 19.87437 ****************************4243142.019856
7.04480 3.91794 18.30826 ******************************************
8.61091 5.48405 10.47772 ****************************1806505.942141
7.04480 7.05016 5.77928 ******************************************
8.43275 8.22521 23.27408 ****************************7652252.685649
7.04480 7.05016 15.17604 ******************************************
8.61091 8.61627 13.60993 ******************************************
7.04480 7.05016 12.04383 9990123.2583133600827.681768**************
8.61091 8.61627 16.74215 **************3047561.5447854032906.807501
7.11596 6.89609 21.41600 ******************************************
8.61091 8.61627 7.34548 8209852.2697959979810.080684**************
7.04480 7.05016 8.91161 ******************************************
8.61091 8.61627 19.87437 ******************************************
7.04480 7.05016 18.30826 6066926.449577****************************
8.61091 8.61627 10.47772 ******************************************
4.66477 6.28889 23.38762 ******************************************
-----------------------------------------------------------------------------------
total drift: ******************************************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2372: real time 0.2371
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7726.8240: real time 7730.8881
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 3.929 1.002 0.075 5.006
2 5.243 1.076 0.067 6.386
3 11.167 1.225 0.081 12.473
4 4.606 1.671 0.107 6.385
5 5.013 2.087 0.092 7.192
6 7.486 1.354 0.081 8.921
7 3.544 1.078 0.073 4.695
8 3.887 1.386 0.082 5.355
9 5.921 1.657 0.100 7.678
10 9.235 1.083 0.077 10.394
11 5.506 1.139 0.072 6.717
12 4.055 1.010 0.088 5.154
13 5.328 1.084 0.070 6.482
14 6.711 1.774 0.087 8.571
15 10.125 1.471 0.080 11.676
16 7.798 1.183 0.088 9.068
17 3.951 1.292 0.087 5.330
18 5.284 0.994 0.070 6.348
19 4.242 1.167 0.074 5.483
20 3.940 1.316 0.083 5.339
21 3.672 1.267 0.094 5.032
22 8.306 1.366 0.087 9.760
23 5.817 0.944 0.080 6.841
24 4.081 1.090 0.094 5.265
25 3.296 0.918 0.070 4.284
26 22.184 2.136 0.319 24.639
27 10.248 1.135 0.068 11.451
28 5.622 1.522 0.085 7.229
29 5.928 1.477 0.093 7.498
30 5.890 1.085 0.080 7.055
31 24.303 1.935 0.163 26.401
32 7.329 1.377 0.077 8.782
33 6.074 1.301 0.085 7.459
34 10.795 1.294 0.116 12.205
35 5.095 1.325 0.084 6.504
36 6.741 1.607 0.102 8.450
37 4.984 1.135 0.064 6.183
38 5.556 0.847 0.073 6.475
39 17.179 1.726 0.050 18.954
40 6.908 1.730 0.098 8.736
41 3.865 1.315 0.087 5.266
42 4.648 1.574 0.084 6.306
43 20.731 1.555 0.152 22.437
44 4.486 1.517 0.077 6.080
45 3.860 1.376 0.084 5.321
46 4.361 1.119 0.082 5.562
47 3.231 1.751 0.069 5.051
48 5.646 1.068 0.104 6.818
49 4.639 0.896 0.074 5.609
50 6.990 2.757 0.472 10.218
51 12.085 1.774 0.091 13.950
52 5.312 1.032 0.093 6.436
53 5.080 1.147 0.081 6.307
54 8.949 1.771 0.094 10.814
55 5.471 1.486 0.106 7.063
56 7.233 1.213 0.082 8.529
57 4.293 1.497 0.097 5.887
58 6.257 0.972 0.090 7.319
59 4.425 1.159 0.093 5.676
60 4.495 0.971 0.100 5.566
61 5.592 1.329 0.090 7.010
62 4.460 1.813 0.084 6.358
63 13.342 1.361 0.079 14.782
64 6.004 0.950 0.085 7.039
65 7.905 1.048 0.085 9.038
66 4.825 1.370 0.078 6.273
67 28.055 7.032 0.817 35.903
68 3.728 1.737 0.074 5.539
69 20.428 1.495 0.087 22.010
70 7.426 1.423 0.077 8.926
71 3.425 1.207 0.089 4.721
72 5.759 1.155 0.085 6.999
73 10.686 1.242 0.074 12.002
74 3.667 0.807 0.095 4.569
75 13.652 1.988 0.068 15.708
76 4.752 1.058 0.074 5.883
77 5.488 1.014 0.108 6.611
78 7.735 1.747 0.081 9.562
79 7.821 0.926 0.090 8.838
80 4.867 1.779 0.077 6.723
81 3.987 1.293 0.087 5.367
82 3.141 1.186 0.084 4.411
83 4.419 1.006 0.069 5.494
84 6.169 1.191 0.085 7.444
85 4.349 0.926 0.074 5.348
86 3.727 0.676 0.084 4.487
87 14.014 1.712 0.093 15.819
88 6.922 1.601 0.089 8.613
89 3.010 1.011 0.092 4.113
90 6.651 1.176 0.092 7.919
91 6.397 1.323 0.136 7.856
92 3.686 1.506 0.070 5.261
93 3.812 1.296 0.110 5.218
94 3.887 1.286 0.076 5.249
95 40.772 2.511 0.098 43.381
96 5.796 1.238 0.101 7.134
97 5.516 1.069 0.072 6.657
98 3.252 0.708 0.080 4.041
99 13.507 1.201 0.068 14.777
100 4.532 1.261 0.081 5.874
101 7.362 1.197 0.094 8.654
102 4.806 1.304 0.089 6.198
103 16.809 1.357 0.109 18.275
104 3.798 1.257 0.087 5.142
105 4.207 1.178 0.096 5.481
106 8.595 1.074 0.082 9.751
107 4.432 1.302 0.090 5.823
108 4.268 1.208 0.082 5.558
109 0.570 1.140 5.964 7.674
--------------------------------------------------
tot 785.04 149.89 16.65 951.59
total amount of memory used by VASP MPI-rank0 436018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22865. 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): 7940.679
User time (sec): 6585.651
System time (sec): 1355.028
Elapsed time (sec): 7962.169
Maximum memory used (kb): 906048.
Average memory used (kb): 0.
Minor page faults: 1322594
Major page faults: 0
Voluntary context switches: 102046