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 2021.12.10 00:27:51
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 Co 02Aug2007
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Co 02Aug2007
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.060 0.063 0.472- 9 2.54 25 2.54 33 2.54 97 2.54 2 2.54 26 2.54 98 2.54 122 2.54
8 2.54 104 2.54 32 2.54 128 2.54 107 2.77
2 0.185 0.188 0.533- 75 1.73 26 2.54 34 2.54 10 2.54 98 2.54 47 2.54 41 2.54 9 2.54
33 2.54 1 2.54 7 2.54 39 2.54 15 2.54
3 0.039 0.058 0.633- 7 1.17 86 1.93 11 2.24 27 2.50 78 2.53 103 2.59 31 2.74
4 0.185 0.188 0.288- 12 2.54 28 2.54 36 2.54 100 2.54 13 2.54 37 2.54 45 2.54 5 2.54
5 0.060 0.063 0.350- 13 2.54 29 2.54 37 2.54 101 2.54 8 2.54 32 2.54 104 2.54 128 2.54
28 2.54 4 2.54 124 2.54 100 2.54
6 0.586 0.512 0.555- 87 1.29 74 1.41 59 1.59 42 1.83 82 2.15 30 2.22 79 2.34 50 2.44
81 2.51 119 2.60
7 0.060 0.063 0.594- 3 1.17 27 2.44 11 2.52 15 2.54 31 2.54 39 2.54 103 2.54 2 2.54
98 2.54 26 2.54 122 2.54 86 2.58 75 2.68
8 0.185 0.188 0.411- 16 2.54 32 2.54 40 2.54 104 2.54 33 2.54 1 2.54 41 2.54 9 2.54
13 2.54 5 2.54 45 2.54 37 2.54
9 0.060 0.313 0.472- 1 2.54 17 2.54 41 2.54 105 2.54 10 2.54 98 2.54 2 2.54 106 2.54
104 2.54 16 2.54 8 2.54 112 2.54
10 0.185 0.438 0.533- 2 2.54 18 2.54 42 2.54 106 2.54 47 2.54 17 2.54 9 2.54 49 2.54
41 2.54 23 2.54 15 2.54 55 2.54 30 2.66
11 0.886 0.903 0.620- 127 1.41 103 1.95 31 2.13 3 2.24 7 2.52 122 2.62
12 0.185 0.438 0.288- 4 2.54 20 2.54 44 2.54 108 2.54 13 2.54 45 2.54 53 2.54 21 2.54
13 0.060 0.313 0.350- 5 2.54 21 2.54 45 2.54 109 2.54 16 2.54 104 2.54 8 2.54 112 2.54
12 2.54 108 2.54 4 2.54 100 2.54
14 0.391 0.797 0.793- 22 1.03 130 1.20 62 2.13
15 0.060 0.313 0.594- 86 2.14 111 2.54 47 2.54 23 2.54 7 2.54 2 2.54 98 2.54 106 2.54
10 2.54 99 2.70
16 0.185 0.438 0.411- 8 2.54 24 2.54 48 2.54 112 2.54 41 2.54 17 2.54 49 2.54 9 2.54
13 2.54 21 2.54 53 2.54 45 2.54
17 0.060 0.563 0.472- 9 2.54 25 2.54 49 2.54 113 2.54 18 2.54 106 2.54 10 2.54 114 2.54
112 2.54 24 2.54 16 2.54 120 2.54 107 2.58
18 0.185 0.688 0.533- 107 2.05 30 2.41 10 2.54 50 2.54 26 2.54 114 2.54 17 2.54 57 2.54
25 2.54 49 2.54 31 2.54 23 2.54 63 2.54 55 2.54
19 0.079 0.426 0.786- 115 1.77
20 0.185 0.688 0.288- 12 2.54 28 2.54 52 2.54 116 2.54 21 2.54 53 2.54 61 2.54 29 2.54
21 0.060 0.563 0.350- 13 2.54 29 2.54 53 2.54 117 2.54 24 2.54 112 2.54 16 2.54 120 2.54
20 2.54 116 2.54 12 2.54 108 2.54
22 0.410 0.719 0.772- 14 1.03 130 1.52 62 2.65
23 0.060 0.563 0.594- 15 2.54 31 2.54 18 2.54 10 2.54 106 2.54 114 2.54 119 2.54 55 2.54
24 0.185 0.688 0.411- 16 2.54 32 2.54 56 2.54 120 2.54 49 2.54 25 2.54 57 2.54 17 2.54
21 2.54 29 2.54 61 2.54 53 2.54
25 0.060 0.813 0.472- 107 0.86 17 2.54 57 2.54 1 2.54 121 2.54 26 2.54 114 2.54 18 2.54
122 2.54 120 2.54 32 2.54 24 2.54 128 2.54
26 0.185 0.938 0.533- 107 2.18 27 2.53 2 2.54 58 2.54 18 2.54 122 2.54 57 2.54 25 2.54
1 2.54 33 2.54 7 2.54 39 2.54 31 2.54 63 2.54
27 0.159 0.851 0.613- 31 1.21 63 1.68 7 2.44 3 2.50 26 2.53 39 2.71
28 0.185 0.938 0.288- 4 2.54 20 2.54 60 2.54 124 2.54 37 2.54 5 2.54 61 2.54 29 2.54
29 0.060 0.813 0.350- 5 2.54 21 2.54 61 2.54 125 2.54 24 2.54 120 2.54 32 2.54 128 2.54
20 2.54 124 2.54 28 2.54 116 2.54
30 0.383 0.588 0.562- 55 1.23 50 1.43 42 1.82 87 2.05 6 2.22 18 2.41 63 2.58 10 2.66
49 2.76
31 0.060 0.813 0.594- 27 1.21 11 2.13 23 2.54 7 2.54 63 2.54 127 2.54 26 2.54 114 2.54
122 2.54 18 2.54 3 2.74 107 2.75
32 0.185 0.938 0.411- 8 2.54 24 2.54 64 2.54 128 2.54 33 2.54 57 2.54 1 2.54 25 2.54
29 2.54 61 2.54 5 2.54 37 2.54
33 0.310 0.063 0.472- 1 2.54 41 2.54 57 2.54 65 2.54 2 2.54 26 2.54 58 2.54 34 2.54
8 2.54 40 2.54 64 2.54 32 2.54
34 0.435 0.188 0.533- 51 1.09 75 1.92 2 2.54 58 2.54 66 2.54 42 2.54 47 2.54 65 2.54
33 2.54 73 2.54 41 2.54 39 2.54 71 2.54 79 2.54
35 0.701 0.259 0.653- 111 2.13 99 2.23 79 2.32 126 2.36 94 2.38 83 2.65
36 0.435 0.188 0.288- 4 2.54 44 2.54 60 2.54 68 2.54 37 2.54 45 2.54 69 2.54 77 2.54
37 0.310 0.063 0.350- 5 2.54 45 2.54 61 2.54 69 2.54 8 2.54 32 2.54 64 2.54 40 2.54
60 2.54 36 2.54 28 2.54 4 2.54
38 0.670 0.218 0.905- 102 1.19 46 2.11 70 2.61
39 0.310 0.063 0.594- 75 1.18 83 2.42 47 2.54 7 2.54 71 2.54 63 2.54 26 2.54 34 2.54
2 2.54 58 2.54 27 2.71
40 0.435 0.188 0.411- 8 2.54 48 2.54 64 2.54 72 2.54 41 2.54 65 2.54 33 2.54 73 2.54
69 2.54 45 2.54 37 2.54 77 2.54
41 0.310 0.313 0.472- 51 2.36 33 2.54 49 2.54 9 2.54 73 2.54 42 2.54 10 2.54 2 2.54
34 2.54 48 2.54 16 2.54 40 2.54 8 2.54
42 0.435 0.438 0.533- 51 1.80 30 1.82 6 1.83 59 2.37 50 2.54 10 2.54 34 2.54 74 2.54
41 2.54 73 2.54 49 2.54 81 2.54 47 2.54 79 2.54 55 2.54 87 2.54
43 0.553 0.892 0.660- 123 1.06 91 1.60 95 2.10 94 2.21 71 2.61
44 0.435 0.438 0.288- 12 2.54 36 2.54 52 2.54 76 2.54 53 2.54 45 2.54 77 2.54 85 2.54
45 0.310 0.313 0.350- 13 2.54 37 2.54 53 2.54 77 2.54 40 2.54 48 2.54 16 2.54 8 2.54
44 2.54 36 2.54 4 2.54 12 2.54
46 0.692 0.303 0.970- 102 1.74 38 2.11
47 0.310 0.313 0.594- 75 1.57 15 2.54 39 2.54 79 2.54 55 2.54 2 2.54 10 2.54 34 2.54
42 2.54 83 2.61
48 0.435 0.438 0.411- 16 2.54 40 2.54 56 2.54 80 2.54 41 2.54 73 2.54 49 2.54 81 2.54
77 2.54 45 2.54 53 2.54 85 2.54
49 0.310 0.563 0.472- 17 2.54 41 2.54 57 2.54 81 2.54 42 2.54 50 2.54 18 2.54 10 2.54
16 2.54 56 2.54 24 2.54 48 2.54 30 2.76
50 0.435 0.688 0.533- 30 1.43 6 2.44 18 2.54 42 2.54 58 2.54 82 2.54 49 2.54 81 2.54
57 2.54 89 2.54 63 2.54 55 2.54 95 2.54 87 2.54 59 2.71
51 0.490 0.273 0.521- 34 1.09 73 1.66 42 1.80 66 2.20 79 2.31 41 2.36 74 2.62 65 2.67
75 2.77
52 0.435 0.688 0.288- 20 2.54 44 2.54 60 2.54 84 2.54 61 2.54 53 2.54 85 2.54 93 2.54
53 0.310 0.563 0.350- 21 2.54 45 2.54 61 2.54 85 2.54 48 2.54 56 2.54 24 2.54 16 2.54
52 2.54 44 2.54 12 2.54 20 2.54
54 0.869 0.397 0.857- 102 2.40
55 0.310 0.563 0.594- 30 1.23 87 2.54 63 2.54 47 2.54 50 2.54 42 2.54 23 2.54 18 2.54
10 2.54
56 0.435 0.688 0.411- 24 2.54 48 2.54 64 2.54 88 2.54 49 2.54 81 2.54 57 2.54 89 2.54
85 2.54 53 2.54 61 2.54 93 2.54
57 0.310 0.813 0.472- 25 2.54 33 2.54 49 2.54 89 2.54 26 2.54 50 2.54 58 2.54 18 2.54
56 2.54 32 2.54 64 2.54 24 2.54
58 0.435 0.938 0.533- 26 2.54 34 2.54 50 2.54 90 2.54 57 2.54 65 2.54 89 2.54 33 2.54
39 2.54 71 2.54 63 2.54 95 2.54
59 0.632 0.531 0.504- 81 1.23 74 1.39 6 1.59 82 1.90 113 2.06 42 2.37 73 2.50 50 2.71
60 0.435 0.938 0.288- 28 2.54 36 2.54 52 2.54 92 2.54 61 2.54 69 2.54 37 2.54 93 2.54
61 0.310 0.813 0.350- 29 2.54 37 2.54 53 2.54 93 2.54 32 2.54 56 2.54 64 2.54 24 2.54
20 2.54 60 2.54 52 2.54 28 2.54
62 0.572 0.868 0.821- 130 2.01 14 2.13 70 2.22 22 2.65
63 0.310 0.813 0.594- 27 1.68 91 1.85 55 2.54 95 2.54 31 2.54 39 2.54 50 2.54 18 2.54
58 2.54 26 2.54 30 2.58
64 0.435 0.938 0.411- 32 2.54 40 2.54 56 2.54 96 2.54 57 2.54 65 2.54 89 2.54 33 2.54
69 2.54 61 2.54 93 2.54 37 2.54
65 0.560 0.063 0.472- 33 2.54 73 2.54 89 2.54 97 2.54 34 2.54 58 2.54 90 2.54 66 2.54
40 2.54 72 2.54 96 2.54 64 2.54 51 2.67
66 0.685 0.188 0.533- 99 2.15 51 2.20 74 2.54 90 2.54 98 2.54 34 2.54 111 2.54 65 2.54
73 2.54 105 2.54 97 2.54 71 2.54 103 2.54 79 2.54
67 0.285 0.313 0.713- 78 2.57 126 2.73
68 0.685 0.188 0.288- 36 2.54 76 2.54 92 2.54 100 2.54 69 2.54 77 2.54 101 2.54 109 2.54
69 0.560 0.063 0.350- 37 2.54 77 2.54 93 2.54 101 2.54 40 2.54 64 2.54 96 2.54 72 2.54
92 2.54 68 2.54 60 2.54 36 2.54
70 0.682 0.979 0.873- 62 2.22 38 2.61
71 0.560 0.063 0.594- 83 2.18 39 2.54 103 2.54 66 2.54 34 2.54 90 2.54 58 2.54 79 2.54
95 2.54 43 2.61 94 2.65
72 0.685 0.188 0.411- 40 2.54 80 2.54 96 2.54 104 2.54 73 2.54 97 2.54 65 2.54 105 2.54
101 2.54 77 2.54 69 2.54 109 2.54
73 0.560 0.313 0.472- 51 1.66 59 2.50 41 2.54 65 2.54 81 2.54 105 2.54 66 2.54 74 2.54
42 2.54 34 2.54 40 2.54 80 2.54 48 2.54 72 2.54
74 0.685 0.438 0.533- 59 1.39 6 1.41 99 2.48 66 2.54 82 2.54 42 2.54 106 2.54 81 2.54
105 2.54 73 2.54 113 2.54 111 2.54 79 2.54 119 2.54 87 2.54 51 2.62
75 0.297 0.168 0.577- 39 1.18 47 1.57 2 1.73 34 1.92 83 2.64 7 2.68 51 2.77
76 0.685 0.438 0.288- 44 2.54 68 2.54 84 2.54 108 2.54 85 2.54 77 2.54 109 2.54 117 2.54
77 0.560 0.313 0.350- 45 2.54 69 2.54 85 2.54 109 2.54 72 2.54 80 2.54 48 2.54 40 2.54
76 2.54 68 2.54 36 2.54 44 2.54
78 0.156 0.096 0.708- 3 2.53 67 2.57 86 2.65
79 0.560 0.313 0.594- 51 2.31 35 2.32 6 2.34 83 2.39 99 2.44 87 2.54 47 2.54 111 2.54
42 2.54 74 2.54 71 2.54 34 2.54 66 2.54
80 0.685 0.438 0.411- 48 2.54 72 2.54 88 2.54 112 2.54 73 2.54 105 2.54 81 2.54 113 2.54
109 2.54 77 2.54 85 2.54 117 2.54
81 0.560 0.563 0.472- 59 1.23 6 2.51 49 2.54 73 2.54 89 2.54 113 2.54 74 2.54 82 2.54
42 2.54 50 2.54 56 2.54 88 2.54 48 2.54 80 2.54
82 0.685 0.688 0.533- 59 1.90 6 2.15 50 2.54 74 2.54 90 2.54 114 2.54 81 2.54 113 2.54
89 2.54 121 2.54 127 2.54 119 2.54 95 2.54 87 2.54
83 0.456 0.170 0.648- 126 1.60 94 1.61 71 2.18 79 2.39 39 2.42 47 2.61 75 2.64 35 2.65
84 0.685 0.688 0.288- 52 2.54 76 2.54 92 2.54 116 2.54 93 2.54 85 2.54 117 2.54 125 2.54
85 0.560 0.563 0.350- 53 2.54 77 2.54 93 2.54 117 2.54 80 2.54 88 2.54 56 2.54 48 2.54
84 2.54 76 2.54 44 2.54 52 2.54
86 0.989 0.228 0.656- 3 1.93 15 2.14 7 2.58 78 2.65 111 2.71
87 0.560 0.563 0.594- 6 1.29 30 2.05 95 2.54 55 2.54 119 2.54 79 2.54 50 2.54 82 2.54
42 2.54 74 2.54
88 0.685 0.688 0.411- 56 2.54 80 2.54 96 2.54 120 2.54 81 2.54 113 2.54 89 2.54 121 2.54
117 2.54 85 2.54 93 2.54 125 2.54
89 0.560 0.813 0.472- 57 2.54 65 2.54 81 2.54 121 2.54 58 2.54 82 2.54 90 2.54 50 2.54
88 2.54 64 2.54 96 2.54 56 2.54
90 0.685 0.938 0.533- 58 2.54 66 2.54 82 2.54 122 2.54 89 2.54 97 2.54 121 2.54 65 2.54
71 2.54 103 2.54 127 2.54 95 2.54
91 0.447 0.799 0.636- 43 1.60 95 1.68 123 1.69 63 1.85
92 0.685 0.938 0.288- 60 2.54 68 2.54 84 2.54 124 2.54 93 2.54 101 2.54 69 2.54 125 2.54
93 0.560 0.813 0.350- 61 2.54 69 2.54 85 2.54 125 2.54 64 2.54 88 2.54 96 2.54 56 2.54
52 2.54 92 2.54 84 2.54 60 2.54
94 0.554 0.099 0.684- 126 1.07 83 1.61 43 2.21 35 2.38 71 2.65
95 0.560 0.813 0.594- 91 1.68 43 2.10 123 2.14 87 2.54 63 2.54 127 2.54 50 2.54 82 2.54
71 2.54 58 2.54 90 2.54
96 0.685 0.938 0.411- 64 2.54 72 2.54 88 2.54 128 2.54 89 2.54 97 2.54 121 2.54 65 2.54
101 2.54 93 2.54 125 2.54 69 2.54
97 0.810 0.063 0.472- 1 2.54 65 2.54 105 2.54 121 2.54 98 2.54 66 2.54 90 2.54 122 2.54
96 2.54 72 2.54 104 2.54 128 2.54
98 0.935 0.188 0.533- 99 2.30 66 2.54 2 2.54 106 2.54 122 2.54 111 2.54 105 2.54 1 2.54
97 2.54 9 2.54 7 2.54 103 2.54 15 2.54
99 0.797 0.284 0.586- 111 0.41 66 2.15 35 2.23 103 2.26 98 2.30 79 2.44 74 2.48 106 2.61
15 2.70
100 0.935 0.188 0.288- 4 2.54 68 2.54 108 2.54 124 2.54 101 2.54 13 2.54 109 2.54 5 2.54
101 0.810 0.063 0.350- 5 2.54 69 2.54 109 2.54 125 2.54 104 2.54 72 2.54 96 2.54 128 2.54
68 2.54 124 2.54 100 2.54 92 2.54
102 0.710 0.327 0.912- 38 1.19 46 1.74 54 2.40
103 0.810 0.063 0.594- 11 1.95 99 2.26 111 2.54 7 2.54 71 2.54 127 2.54 66 2.54 90 2.54
122 2.54 98 2.54 3 2.59
104 0.935 0.188 0.411- 8 2.54 72 2.54 112 2.54 128 2.54 97 2.54 105 2.54 9 2.54 1 2.54
5 2.54 109 2.54 13 2.54 101 2.54
105 0.810 0.313 0.472- 9 2.54 73 2.54 97 2.54 113 2.54 66 2.54 98 2.54 106 2.54 74 2.54
104 2.54 72 2.54 112 2.54 80 2.54
106 0.935 0.438 0.533- 10 2.54 74 2.54 98 2.54 114 2.54 111 2.54 105 2.54 9 2.54 113 2.54
17 2.54 15 2.54 23 2.54 119 2.54 99 2.61
107 0.048 0.804 0.501- 25 0.86 114 1.89 122 2.02 18 2.05 26 2.18 121 2.56 17 2.58 31 2.75
1 2.77
108 0.935 0.438 0.288- 12 2.54 76 2.54 100 2.54 116 2.54 21 2.54 109 2.54 13 2.54 117 2.54
109 0.810 0.313 0.350- 13 2.54 77 2.54 101 2.54 117 2.54 72 2.54 104 2.54 112 2.54 80 2.54
76 2.54 108 2.54 100 2.54 68 2.54
110 0.982 0.278 0.994-
111 0.810 0.313 0.594- 99 0.41 35 2.13 15 2.54 103 2.54 98 2.54 79 2.54 119 2.54 106 2.54
66 2.54 74 2.54 86 2.71
112 0.935 0.438 0.411- 16 2.54 80 2.54 104 2.54 120 2.54 17 2.54 105 2.54 113 2.54 9 2.54
109 2.54 21 2.54 117 2.54 13 2.54
113 0.810 0.563 0.472- 59 2.06 17 2.54 81 2.54 105 2.54 121 2.54 74 2.54 106 2.54 114 2.54
82 2.54 112 2.54 80 2.54 120 2.54 88 2.54
114 0.935 0.688 0.533- 107 1.89 82 2.54 106 2.54 18 2.54 122 2.54 17 2.54 113 2.54 121 2.54
25 2.54 23 2.54 31 2.54 127 2.54 119 2.54
115 0.965 0.334 0.754- 19 1.77
116 0.935 0.688 0.288- 20 2.54 84 2.54 108 2.54 124 2.54 29 2.54 117 2.54 21 2.54 125 2.54
117 0.810 0.563 0.350- 21 2.54 85 2.54 109 2.54 125 2.54 80 2.54 112 2.54 120 2.54 88 2.54
84 2.54 116 2.54 108 2.54 76 2.54
118 0.177 0.565 0.690-
119 0.810 0.563 0.594- 87 2.54 127 2.54 111 2.54 82 2.54 74 2.54 23 2.54 114 2.54 106 2.54
6 2.60
120 0.935 0.688 0.411- 24 2.54 88 2.54 112 2.54 128 2.54 25 2.54 113 2.54 121 2.54 17 2.54
117 2.54 29 2.54 125 2.54 21 2.54
121 0.810 0.813 0.472- 25 2.54 89 2.54 97 2.54 113 2.54 82 2.54 90 2.54 114 2.54 122 2.54
88 2.54 120 2.54 96 2.54 128 2.54 107 2.56
122 0.935 0.938 0.533- 107 2.02 90 2.54 98 2.54 26 2.54 114 2.54 1 2.54 25 2.54 97 2.54
121 2.54 31 2.54 7 2.54 103 2.54 127 2.54 11 2.62
123 0.588 0.796 0.666- 43 1.06 91 1.69 95 2.14
124 0.935 0.938 0.288- 28 2.54 92 2.54 100 2.54 116 2.54 29 2.54 101 2.54 5 2.54 125 2.54
125 0.810 0.813 0.350- 29 2.54 93 2.54 101 2.54 117 2.54 88 2.54 96 2.54 120 2.54 128 2.54
92 2.54 84 2.54 124 2.54 116 2.54
126 0.519 0.190 0.697- 94 1.07 83 1.60 35 2.36 67 2.73
127 0.810 0.813 0.594- 11 1.41 119 2.54 95 2.54 31 2.54 103 2.54 82 2.54 114 2.54 90 2.54
122 2.54
128 0.935 0.938 0.411- 32 2.54 96 2.54 104 2.54 120 2.54 97 2.54 1 2.54 25 2.54 121 2.54
29 2.54 5 2.54 101 2.54 125 2.54
129 0.718 0.148 0.742-
130 0.433 0.727 0.823- 14 1.20 22 1.52 62 2.01
-----------------------------------------------------------------------------
| |
| 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 = 10.1580000000
C/A-ratio = 2.8908840323
Lattice vectors:
A1 = ( 10.1580000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1580000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 29.3656000000)
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 : 3030.0884
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
position of ions in fractional coordinates (direct lattice)
0.060213110 0.063476110 0.471965210
0.185213110 0.188476110 0.533114990
0.038773840 0.057538900 0.633438620
0.185213110 0.188476110 0.288431570
0.060213110 0.063476110 0.349660850
0.586347060 0.512368370 0.554941410
0.060213110 0.063476110 0.594264790
0.185213110 0.188476110 0.410815410
0.060213110 0.313476110 0.471965210
0.185213110 0.438476110 0.533114990
0.885514790 0.903330980 0.619941840
0.185213110 0.438476110 0.288431570
0.060213110 0.313476110 0.349660850
0.390561790 0.796932330 0.793136840
0.060213110 0.313476110 0.594264790
0.185213110 0.438476110 0.410815410
0.060213110 0.563476110 0.471965210
0.185213110 0.688476110 0.533114990
0.079053660 0.425752070 0.786125700
0.185213110 0.688476110 0.288431570
0.060213110 0.563476110 0.349660850
0.410205530 0.719265920 0.771537740
0.060213110 0.563476110 0.594264790
0.185213110 0.688476110 0.410815410
0.060213110 0.813476110 0.471965210
0.185213110 0.938476110 0.533114990
0.158707900 0.850917450 0.613288230
0.185213110 0.938476110 0.288431570
0.060213110 0.813476110 0.349660850
0.382919320 0.588354550 0.561978330
0.060213110 0.813476110 0.594264790
0.185213110 0.938476110 0.410815410
0.310213110 0.063476110 0.471965210
0.435213110 0.188476110 0.533114990
0.701482110 0.258644400 0.653294700
0.435213110 0.188476110 0.288431570
0.310213110 0.063476110 0.349660850
0.669821240 0.218228510 0.904969760
0.310213110 0.063476110 0.594264790
0.435213110 0.188476110 0.410815410
0.310213110 0.313476110 0.471965210
0.435213110 0.438476110 0.533114990
0.552875240 0.892303180 0.660394740
0.435213110 0.438476110 0.288431570
0.310213110 0.313476110 0.349660850
0.691941480 0.302504300 0.970091650
0.310213050 0.313476080 0.594264760
0.435213110 0.438476110 0.410815410
0.310213110 0.563476110 0.471965210
0.435213110 0.688476110 0.533114990
0.489635530 0.273385080 0.520882450
0.435213110 0.688476110 0.288431570
0.310213110 0.563476110 0.349660850
0.869268050 0.396851390 0.856788110
0.310214430 0.563476150 0.594265430
0.435213110 0.688476110 0.410815410
0.310213110 0.813476110 0.471965210
0.435213110 0.938476110 0.533114990
0.632346450 0.530559710 0.503514580
0.435213110 0.938476110 0.288431570
0.310213110 0.813476110 0.349660850
0.571634420 0.867605170 0.820678390
0.310213170 0.813476050 0.594264810
0.435213110 0.938476110 0.410815410
0.560213110 0.063476110 0.471965210
0.685213110 0.188476110 0.533114990
0.284742090 0.313382150 0.713116380
0.685213110 0.188476110 0.288431570
0.560213110 0.063476110 0.349660850
0.682107650 0.978843160 0.873190280
0.560213110 0.063476110 0.594264790
0.685213110 0.188476110 0.410815410
0.560213110 0.313476110 0.471965210
0.685213110 0.438476110 0.533114990
0.296840660 0.167977740 0.576988640
0.685213110 0.438476110 0.288431570
0.560213110 0.313476110 0.349660850
0.155509060 0.096181570 0.708403880
0.560213100 0.313477410 0.594265390
0.685213110 0.438476110 0.410815410
0.560213110 0.563476110 0.471965210
0.685213110 0.688476110 0.533114990
0.456441450 0.169600620 0.647972620
0.685213110 0.688476110 0.288431570
0.560213110 0.563476110 0.349660850
0.988726940 0.228100900 0.656302970
0.560213090 0.563476210 0.594266220
0.685213110 0.688476110 0.410815410
0.560213110 0.813476110 0.471965210
0.685213110 0.938476110 0.533114990
0.447233530 0.799029710 0.635711910
0.685213110 0.938476110 0.288431570
0.560213110 0.813476110 0.349660850
0.553991390 0.098794620 0.683602120
0.560213100 0.813474780 0.594265450
0.685213110 0.938476110 0.410815410
0.810213110 0.063476110 0.471965210
0.935213110 0.188476110 0.533114990
0.797069810 0.284028640 0.585679740
0.935213110 0.188476110 0.288431570
0.810213110 0.063476110 0.349660850
0.709780670 0.326691870 0.911906540
0.810213110 0.063476110 0.594264790
0.935213110 0.188476110 0.410815410
0.810213110 0.313476110 0.471965210
0.935213110 0.438476110 0.533114990
0.047752770 0.803517400 0.500675290
0.935213110 0.438476110 0.288431570
0.810213110 0.313476110 0.349660850
0.981521420 0.277861920 0.993695100
0.810213180 0.313476070 0.594264750
0.935213110 0.438476110 0.410815410
0.810213110 0.563476110 0.471965210
0.935213110 0.688476110 0.533114990
0.964718900 0.333818930 0.753862190
0.935213110 0.688476110 0.288431570
0.810213110 0.563476110 0.349660850
0.176959670 0.565348010 0.690204690
0.810211800 0.563476160 0.594265420
0.935213110 0.688476110 0.410815410
0.810213110 0.813476110 0.471965210
0.935213110 0.938476110 0.533114990
0.587578510 0.795967630 0.666434710
0.935213110 0.938476110 0.288431570
0.810213110 0.813476110 0.349660850
0.519172890 0.190389810 0.697292790
0.810213050 0.813476050 0.594264810
0.935213110 0.938476110 0.410815410
0.718302820 0.148271120 0.742128030
0.432872860 0.726749170 0.822510060
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
----------------------------------------------------------------------------------------
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 0.000000 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
0.049222 0.000000 0.000000 1.000000
0.000000 0.049222 0.000000 1.000000
0.049222 0.049222 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 700
number of dos NEDOS = 301 number of ions NIONS = 130
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 360000
max r-space proj IRMAX = 2279 max aug-charges IRDMAX= 4885
dimension x,y,z NGX = 50 NGY = 50 NGZ = 144
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 288
support grid NGXF= 100 NGYF= 100 NGZF= 288
ions per type = 128 2
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.30 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 = 400.0 eV 29.40 Ry 5.42 a.u. 16.57 16.57 47.89*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.236E-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 = 58.93 14.00
Ionic Valenz
ZVAL = 9.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.75
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1162.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.31 157.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.189392 2.247625 19.247536 1.414654
Thomas-Fermi vector in A = 2.325501
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 119
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3030.09
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04922229 0.00000000 0.00000000 0.250
0.00000000 0.04922229 0.00000000 0.250
0.04922229 0.04922229 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)
0.06021311 0.06347611 0.47196521
0.18521311 0.18847611 0.53311499
0.03877384 0.05753890 0.63343862
0.18521311 0.18847611 0.28843157
0.06021311 0.06347611 0.34966085
0.58634706 0.51236837 0.55494141
0.06021311 0.06347611 0.59426479
0.18521311 0.18847611 0.41081541
0.06021311 0.31347611 0.47196521
0.18521311 0.43847611 0.53311499
0.88551479 0.90333098 0.61994184
0.18521311 0.43847611 0.28843157
0.06021311 0.31347611 0.34966085
0.39056179 0.79693233 0.79313684
0.06021311 0.31347611 0.59426479
0.18521311 0.43847611 0.41081541
0.06021311 0.56347611 0.47196521
0.18521311 0.68847611 0.53311499
0.07905366 0.42575207 0.78612570
0.18521311 0.68847611 0.28843157
0.06021311 0.56347611 0.34966085
0.41020553 0.71926592 0.77153774
0.06021311 0.56347611 0.59426479
0.18521311 0.68847611 0.41081541
0.06021311 0.81347611 0.47196521
0.18521311 0.93847611 0.53311499
0.15870790 0.85091745 0.61328823
0.18521311 0.93847611 0.28843157
0.06021311 0.81347611 0.34966085
0.38291932 0.58835455 0.56197833
0.06021311 0.81347611 0.59426479
0.18521311 0.93847611 0.41081541
0.31021311 0.06347611 0.47196521
0.43521311 0.18847611 0.53311499
0.70148211 0.25864440 0.65329470
0.43521311 0.18847611 0.28843157
0.31021311 0.06347611 0.34966085
0.66982124 0.21822851 0.90496976
0.31021311 0.06347611 0.59426479
0.43521311 0.18847611 0.41081541
0.31021311 0.31347611 0.47196521
0.43521311 0.43847611 0.53311499
0.55287524 0.89230318 0.66039474
0.43521311 0.43847611 0.28843157
0.31021311 0.31347611 0.34966085
0.69194148 0.30250430 0.97009165
0.31021305 0.31347608 0.59426476
0.43521311 0.43847611 0.41081541
0.31021311 0.56347611 0.47196521
0.43521311 0.68847611 0.53311499
0.48963553 0.27338508 0.52088245
0.43521311 0.68847611 0.28843157
0.31021311 0.56347611 0.34966085
0.86926805 0.39685139 0.85678811
0.31021443 0.56347615 0.59426543
0.43521311 0.68847611 0.41081541
0.31021311 0.81347611 0.47196521
0.43521311 0.93847611 0.53311499
0.63234645 0.53055971 0.50351458
0.43521311 0.93847611 0.28843157
0.31021311 0.81347611 0.34966085
0.57163442 0.86760517 0.82067839
0.31021317 0.81347605 0.59426481
0.43521311 0.93847611 0.41081541
0.56021311 0.06347611 0.47196521
0.68521311 0.18847611 0.53311499
0.28474209 0.31338215 0.71311638
0.68521311 0.18847611 0.28843157
0.56021311 0.06347611 0.34966085
0.68210765 0.97884316 0.87319028
0.56021311 0.06347611 0.59426479
0.68521311 0.18847611 0.41081541
0.56021311 0.31347611 0.47196521
0.68521311 0.43847611 0.53311499
0.29684066 0.16797774 0.57698864
0.68521311 0.43847611 0.28843157
0.56021311 0.31347611 0.34966085
0.15550906 0.09618157 0.70840388
0.56021310 0.31347741 0.59426539
0.68521311 0.43847611 0.41081541
0.56021311 0.56347611 0.47196521
0.68521311 0.68847611 0.53311499
0.45644145 0.16960062 0.64797262
0.68521311 0.68847611 0.28843157
0.56021311 0.56347611 0.34966085
0.98872694 0.22810090 0.65630297
0.56021309 0.56347621 0.59426622
0.68521311 0.68847611 0.41081541
0.56021311 0.81347611 0.47196521
0.68521311 0.93847611 0.53311499
0.44723353 0.79902971 0.63571191
0.68521311 0.93847611 0.28843157
0.56021311 0.81347611 0.34966085
0.55399139 0.09879462 0.68360212
0.56021310 0.81347478 0.59426545
0.68521311 0.93847611 0.41081541
0.81021311 0.06347611 0.47196521
0.93521311 0.18847611 0.53311499
0.79706981 0.28402864 0.58567974
0.93521311 0.18847611 0.28843157
0.81021311 0.06347611 0.34966085
0.70978067 0.32669187 0.91190654
0.81021311 0.06347611 0.59426479
0.93521311 0.18847611 0.41081541
0.81021311 0.31347611 0.47196521
0.93521311 0.43847611 0.53311499
0.04775277 0.80351740 0.50067529
0.93521311 0.43847611 0.28843157
0.81021311 0.31347611 0.34966085
0.98152142 0.27786192 0.99369510
0.81021318 0.31347607 0.59426475
0.93521311 0.43847611 0.41081541
0.81021311 0.56347611 0.47196521
0.93521311 0.68847611 0.53311499
0.96471890 0.33381893 0.75386219
0.93521311 0.68847611 0.28843157
0.81021311 0.56347611 0.34966085
0.17695967 0.56534801 0.69020469
0.81021180 0.56347616 0.59426542
0.93521311 0.68847611 0.41081541
0.81021311 0.81347611 0.47196521
0.93521311 0.93847611 0.53311499
0.58757851 0.79596763 0.66643471
0.93521311 0.93847611 0.28843157
0.81021311 0.81347611 0.34966085
0.51917289 0.19038981 0.69729279
0.81021305 0.81347605 0.59426481
0.93521311 0.93847611 0.41081541
0.71830282 0.14827112 0.74212803
0.43287286 0.72674917 0.82251006
position of ions in cartesian coordinates (Angst):
0.61164477 0.64479033 13.85954157
1.88139477 1.91454033 15.65524155
0.39386467 0.58448015 18.60130514
1.88139477 1.91454033 8.46996611
0.61164477 0.64479033 10.26800066
5.95611344 5.20463790 16.29618747
0.61164477 0.64479033 17.45094212
1.88139477 1.91454033 12.06384100
0.61164477 3.18429033 13.85954157
1.88139477 4.45404033 15.65524155
8.99505924 9.17603609 18.20496410
1.88139477 4.45404033 8.46996611
0.61164477 3.18429033 10.26800066
3.96732666 8.09523861 23.29093919
0.61164477 3.18429033 17.45094212
1.88139477 4.45404033 12.06384100
0.61164477 5.72379033 13.85954157
1.88139477 6.99354033 15.65524155
0.80302708 4.32478953 23.08505286
1.88139477 6.99354033 8.46996611
0.61164477 5.72379033 10.26800066
4.16686777 7.30630322 22.65666866
0.61164477 5.72379033 17.45094212
1.88139477 6.99354033 12.06384100
0.61164477 8.26329033 13.85954157
1.88139477 9.53304033 15.65524155
1.61215485 8.64361946 18.00957685
1.88139477 9.53304033 8.46996611
0.61164477 8.26329033 10.26800066
3.88969445 5.97650552 16.50283085
0.61164477 8.26329033 17.45094212
1.88139477 9.53304033 12.06384100
3.15114477 0.64479033 13.85954157
4.42089477 1.91454033 15.65524155
7.12565527 2.62730982 19.18439084
4.42089477 1.91454033 8.46996611
3.15114477 0.64479033 10.26800066
6.80404416 2.21676520 26.57497998
3.15114477 0.64479033 17.45094212
4.42089477 1.91454033 12.06384100
3.15114477 3.18429033 13.85954157
4.42089477 4.45404033 15.65524155
5.61610669 9.06401570 19.39288778
4.42089477 4.45404033 8.46996611
3.15114477 3.18429033 10.26800066
7.02874155 3.07283868 28.48732336
3.15114416 3.18429002 17.45094124
4.42089477 4.45404033 12.06384100
3.15114477 5.72379033 13.85954157
4.42089477 6.99354033 15.65524155
4.97371771 2.77704564 15.29602567
4.42089477 6.99354033 8.46996611
3.15114477 5.72379033 10.26800066
8.83002485 4.03121642 25.16009692
3.15115818 5.72379073 17.45096091
4.42089477 6.99354033 12.06384100
3.15114477 8.26329033 13.85954157
4.42089477 9.53304033 15.65524155
6.42337524 5.38942553 14.78600775
4.42089477 9.53304033 8.46996611
3.15114477 8.26329033 10.26800066
5.80666244 8.81313332 24.09971333
3.15114538 8.26328972 17.45094270
4.42089477 9.53304033 12.06384100
5.69064477 0.64479033 13.85954157
6.96039477 1.91454033 15.65524155
2.89241015 3.18333588 20.94109037
6.96039477 1.91454033 8.46996611
5.69064477 0.64479033 10.26800066
6.92884951 9.94308882 25.64175649
5.69064477 0.64479033 17.45094212
6.96039477 1.91454033 12.06384100
5.69064477 3.18429033 13.85954157
6.96039477 4.45404033 15.65524155
3.01530742 1.70631788 16.94361761
6.96039477 4.45404033 8.46996611
5.69064477 3.18429033 10.26800066
1.57966103 0.97701239 20.80270498
5.69064467 3.18430353 17.45095974
6.96039477 4.45404033 12.06384100
5.69064477 5.72379033 13.85954157
6.96039477 6.99354033 15.65524155
4.63653225 1.72280310 19.02810477
6.96039477 6.99354033 8.46996611
5.69064477 5.72379033 10.26800066
10.04348826 2.31704894 19.27273050
5.69064457 5.72379134 17.45098411
6.96039477 6.99354033 12.06384100
5.69064477 8.26329033 13.85954157
6.96039477 9.53304033 15.65524155
4.54299820 8.11654379 18.66806166
6.96039477 9.53304033 8.46996611
5.69064477 8.26329033 10.26800066
5.62744454 1.00355575 20.07438642
5.69064467 8.26327682 17.45096150
6.96039477 9.53304033 12.06384100
8.23014477 0.64479033 13.85954157
9.49989477 1.91454033 15.65524155
8.09663513 2.88516293 17.19883697
9.49989477 1.91454033 8.46996611
8.23014477 0.64479033 10.26800066
7.20995205 3.31853602 26.77868269
8.23014477 0.64479033 17.45094212
9.49989477 1.91454033 12.06384100
8.23014477 3.18429033 13.85954157
9.49989477 4.45404033 15.65524155
0.48507264 8.16212975 14.70263030
9.49989477 4.45404033 8.46996611
8.23014477 3.18429033 10.26800066
9.97029458 2.82252138 29.18045283
8.23014548 3.18428992 17.45094094
9.49989477 4.45404033 12.06384100
8.23014477 5.72379033 13.85954157
9.49989477 6.99354033 15.65524155
9.79961459 3.39093269 22.13761553
9.49989477 6.99354033 8.46996611
8.23014477 5.72379033 10.26800066
1.79755633 5.74280509 20.26827484
8.23013146 5.72379083 17.45096062
9.49989477 6.99354033 12.06384100
8.23014477 8.26329033 13.85954157
9.49989477 9.53304033 15.65524155
5.96862250 8.08543919 19.57025512
9.49989477 9.53304033 8.46996611
8.23014477 8.26329033 10.26800066
5.27375822 1.93397969 20.47642115
8.23014416 8.26328972 17.45094270
9.49989477 9.53304033 12.06384100
7.29652005 1.50613804 21.79303488
4.39712251 7.38231807 24.15350142
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 55115
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 54994
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 54994
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 54944
maximum and minimum number of plane-waves per node : 55115 54944
maximum number of plane-waves: 55115
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 47
IXMIN= -17 IYMIN= -17 IZMIN= -47
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 784913. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28852. kBytes
fftplans : 25797. kBytes
grid : 54960. kBytes
one-center: 2021. kBytes
wavefun : 643283. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 95
(NGX =100 NGY =100 NGZ =288)
gives a total of 103455 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1162.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2177
Maximum index for augmentation-charges 1173 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0221: real time 0.0221
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2990: real time 0.2989
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 29.4858: real time 29.5405
DOS: cpu time 0.0021: real time 0.0021
--------------------------------------------
LOOP: cpu time 29.8418: real time 29.8964
eigenvalue-minimisations : 5688
total energy-change (2. order) : 0.9834703E+04 (-0.4533502E+05)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705801.98667661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2178.33224498
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.00515232
eigenvalues EBANDS = 7739.12852568
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9834.70255097 eV
energy without entropy = 9834.70770329 energy(sigma->0) = 9834.70426841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 29.1991: real time 29.2496
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 29.2019: real time 29.2524
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.8988935E+04 (-0.8712647E+04)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705801.98667661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2178.33224498
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.02135655
eigenvalues EBANDS = -1249.79054699
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 845.76727406 eV
energy without entropy = 845.78863062 energy(sigma->0) = 845.77439291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 29.8261: real time 29.8768
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 29.8289: real time 29.8796
eigenvalue-minimisations : 5776
total energy-change (2. order) :-0.1030051E+04 (-0.9436617E+03)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705801.98667661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2178.33224498
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.12607566
eigenvalues EBANDS = -2279.73632802
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.28322608 eV
energy without entropy = -184.15715042 energy(sigma->0) = -184.24120086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 38.5038: real time 38.5542
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 38.5066: real time 38.5570
eigenvalue-minimisations : 8368
total energy-change (2. order) :-0.1027072E+03 (-0.9660047E+02)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705801.98667661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2178.33224498
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.10288347
eigenvalues EBANDS = -2382.46669142
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.99039729 eV
energy without entropy = -286.88751381 energy(sigma->0) = -286.95610279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 37.9863: real time 38.0359
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0133: real time 1.0202
MIXING: cpu time 0.0085: real time 0.0085
--------------------------------------------
LOOP: cpu time 39.0114: real time 39.0678
eigenvalue-minimisations : 8224
total energy-change (2. order) :-0.2373015E+02 (-0.2258640E+02)
number of electron 1162.0000969 magnetization
augmentation part 633.9570261 magnetization
Broyden mixing:
rms(total) = 0.52200E+02 rms(broyden)= 0.52200E+02
rms(prec ) = 0.53776E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705801.98667661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2178.33224498
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.08325778
eigenvalues EBANDS = -2406.21646956
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.72054974 eV
energy without entropy = -310.63729196 energy(sigma->0) = -310.69279715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2819: real time 0.2819
SETDIJ: cpu time 0.0538: real time 0.0537
EDDAV: cpu time 40.9192: real time 40.9959
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.9233: real time 0.9298
MIXING: cpu time 0.0095: real time 0.0095
--------------------------------------------
LOOP: cpu time 42.1898: real time 42.2729
eigenvalue-minimisations : 9096
total energy-change (2. order) :-0.1265752E+05 (-0.1073562E+05)
number of electron 1162.0000549 magnetization
augmentation part 547.2289733 magnetization
Broyden mixing:
rms(total) = 0.18459E+03 rms(broyden)= 0.18459E+03
rms(prec ) = 0.19859E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -717207.83324674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.95492793
PAW double counting = 186802.10942554 -193646.26786988
entropy T*S EENTRO = -0.00073438
eigenvalues EBANDS = -3540.65789484
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12968.24520758 eV
energy without entropy = -12968.24447321 energy(sigma->0) = -12968.24496279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2850: real time 0.2849
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 36.5341: real time 36.5986
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 1.0047: real time 1.0116
MIXING: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 37.8895: real time 37.9609
eigenvalue-minimisations : 7832
total energy-change (2. order) : 0.9802534E+04 (-0.1928342E+04)
number of electron 1162.0000765 magnetization
augmentation part 640.6027931 magnetization
Broyden mixing:
rms(total) = 0.73101E+02 rms(broyden)= 0.73100E+02
rms(prec ) = 0.85370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2254
0.2777 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -709032.20304990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.09695683
PAW double counting = 185136.40538255 -191888.83684691
entropy T*S EENTRO = -0.00937367
eigenvalues EBANDS = -1982.61447211
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3165.71121842 eV
energy without entropy = -3165.70184475 energy(sigma->0) = -3165.70809386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2859: real time 0.2858
SETDIJ: cpu time 0.0530: real time 0.0531
EDDAV: cpu time 44.2547: real time 44.3208
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.9338: real time 0.9402
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 45.5408: real time 45.6132
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.1672449E+03 (-0.9733060E+04)
number of electron 1162.0000857 magnetization
augmentation part 638.0201962 magnetization
Broyden mixing:
rms(total) = 0.16350E+03 rms(broyden)= 0.16350E+03
rms(prec ) = 0.17304E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1530
0.2361 0.1948 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -700851.28350077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.92504205
PAW double counting = 181917.13317210 -188832.68589629
entropy T*S EENTRO = 0.01533782
eigenvalues EBANDS = -9835.02061429
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2998.46627461 eV
energy without entropy = -2998.48161242 energy(sigma->0) = -2998.47138721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2908: real time 0.2907
SETDIJ: cpu time 0.0538: real time 0.0537
EDDAV: cpu time 36.9381: real time 36.9828
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.0038: real time 1.0093
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 38.3003: real time 38.3504
eigenvalue-minimisations : 7864
total energy-change (2. order) :-0.2720444E+04 (-0.1805860E+04)
number of electron 1162.0000956 magnetization
augmentation part 562.5365394 magnetization
Broyden mixing:
rms(total) = 0.95604E+02 rms(broyden)= 0.95604E+02
rms(prec ) = 0.11695E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1903
0.3827 0.1697 0.1697 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -701249.51396414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.07782517
PAW double counting = 180803.63947215 -187699.43877136
entropy T*S EENTRO = -0.03529184
eigenvalues EBANDS = -12178.09017639
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5718.91072161 eV
energy without entropy = -5718.87542977 energy(sigma->0) = -5718.89895766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2849: real time 0.2849
SETDIJ: cpu time 0.0539: real time 0.0539
EDDAV: cpu time 44.3976: real time 44.4429
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.9297: real time 0.9364
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 45.6810: real time 45.7329
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.2709781E+04 (-0.8845959E+04)
number of electron 1162.0000912 magnetization
augmentation part 754.2983031 magnetization
Broyden mixing:
rms(total) = 0.11136E+03 rms(broyden)= 0.11136E+03
rms(prec ) = 0.11773E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1883
0.4574 0.2196 0.1520 0.0415 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -698618.00609678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2061.81837649
PAW double counting = 189882.59522508 -196542.90722572
entropy T*S EENTRO = -0.01198299
eigenvalues EBANDS = -12302.06831707
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3009.12983620 eV
energy without entropy = -3009.11785321 energy(sigma->0) = -3009.12584187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2828: real time 0.2827
SETDIJ: cpu time 0.0539: real time 0.0540
EDDAV: cpu time 35.7873: real time 35.8344
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.9936: real time 1.0001
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 37.1336: real time 37.1872
eigenvalue-minimisations : 7504
total energy-change (2. order) : 0.1080338E+04 (-0.1977187E+04)
number of electron 1162.0000374 magnetization
augmentation part 709.3689098 magnetization
Broyden mixing:
rms(total) = 0.59212E+02 rms(broyden)= 0.59212E+02
rms(prec ) = 0.66995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.5443 0.2612 0.1756 0.1055 0.1055 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -703402.76627956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2069.51967576
PAW double counting = 200702.22558470 -207627.93665979
entropy T*S EENTRO = -0.00600140
eigenvalues EBANDS = -6179.27789951
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1928.79139501 eV
energy without entropy = -1928.78539361 energy(sigma->0) = -1928.78939454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2801: real time 0.2801
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 37.4601: real time 37.5072
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0002: real time 1.0072
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 38.8102: real time 38.8642
eigenvalue-minimisations : 8020
total energy-change (2. order) : 0.1919402E+04 (-0.9525590E+03)
number of electron 1162.0001089 magnetization
augmentation part 733.7299581 magnetization
Broyden mixing:
rms(total) = 0.35774E+02 rms(broyden)= 0.35773E+02
rms(prec ) = 0.41130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2325
0.6160 0.3594 0.0420 0.2247 0.1209 0.1209 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -702821.79263065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2074.90646533
PAW double counting = 212719.56103422 -219816.67244660
entropy T*S EENTRO = 0.02687227
eigenvalues EBANDS = -4674.86853174
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.38905237 eV
energy without entropy = -9.41592464 energy(sigma->0) = -9.39800979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2807: real time 0.2806
SETDIJ: cpu time 0.0539: real time 0.0539
EDDAV: cpu time 40.5725: real time 40.6246
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0083: real time 1.0139
MIXING: cpu time 0.0143: real time 0.0143
--------------------------------------------
LOOP: cpu time 41.9331: real time 41.9908
eigenvalue-minimisations : 8944
total energy-change (2. order) :-0.7006324E+02 (-0.9696164E+03)
number of electron 1162.0000395 magnetization
augmentation part 684.5757484 magnetization
Broyden mixing:
rms(total) = 0.47389E+02 rms(broyden)= 0.47389E+02
rms(prec ) = 0.49370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
0.6195 0.6195 0.0420 0.1885 0.1885 0.1214 0.1214 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704850.13709388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.63716815
PAW double counting = 226572.27177494 -233855.85926607
entropy T*S EENTRO = -0.04367233
eigenvalues EBANDS = -2544.77138334
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.45228774 eV
energy without entropy = -79.40861541 energy(sigma->0) = -79.43773029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2823: real time 0.2823
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 41.5243: real time 41.5741
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0122: real time 1.0193
MIXING: cpu time 0.0150: real time 0.0150
--------------------------------------------
LOOP: cpu time 42.8910: real time 42.9478
eigenvalue-minimisations : 9252
total energy-change (2. order) :-0.2594582E+03 (-0.4884962E+03)
number of electron 1162.0001187 magnetization
augmentation part 653.3961586 magnetization
Broyden mixing:
rms(total) = 0.24590E+02 rms(broyden)= 0.24589E+02
rms(prec ) = 0.26828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2693
0.8178 0.3930 0.3930 0.0420 0.2071 0.2071 0.1233 0.1233 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -706143.27046280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2103.48422760
PAW double counting = 240408.90095156 -247844.69166707
entropy T*S EENTRO = 0.02394638
eigenvalues EBANDS = -1372.80767936
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.91049889 eV
energy without entropy = -338.93444528 energy(sigma->0) = -338.91848102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2826: real time 0.2825
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 41.6603: real time 41.7108
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.9729: real time 0.9789
MIXING: cpu time 0.0155: real time 0.0155
--------------------------------------------
LOOP: cpu time 42.9878: real time 43.0441
eigenvalue-minimisations : 9260
total energy-change (2. order) :-0.8720362E+03 (-0.8590631E+03)
number of electron 1162.0000445 magnetization
augmentation part 697.4464148 magnetization
Broyden mixing:
rms(total) = 0.38875E+02 rms(broyden)= 0.38874E+02
rms(prec ) = 0.46169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2853
1.0476 0.4337 0.4337 0.0420 0.2045 0.2045 0.1190 0.1190 0.1356 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -703526.20773027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.06292187
PAW double counting = 255156.09616054 -262544.01287216
entropy T*S EENTRO = -0.01768334
eigenvalues EBANDS = -4907.31767168
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1210.94669024 eV
energy without entropy = -1210.92900690 energy(sigma->0) = -1210.94079579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2827: real time 0.2827
SETDIJ: cpu time 0.0539: real time 0.0538
EDDAV: cpu time 38.7989: real time 38.8425
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0077: real time 1.0140
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 40.1635: real time 40.2134
eigenvalue-minimisations : 8424
total energy-change (2. order) : 0.1048527E+04 (-0.2623192E+03)
number of electron 1162.0000564 magnetization
augmentation part 669.8329419 magnetization
Broyden mixing:
rms(total) = 0.30603E+02 rms(broyden)= 0.30602E+02
rms(prec ) = 0.36302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
0.9891 0.4823 0.4823 0.0420 0.1893 0.1893 0.1218 0.1218 0.1582 0.1582
0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705108.50355511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2107.46685632
PAW double counting = 269210.07142553 -276698.44186934
entropy T*S EENTRO = -0.01984906
eigenvalues EBANDS = -2182.44320417
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.42001104 eV
energy without entropy = -162.40016199 energy(sigma->0) = -162.41339469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2830: real time 0.2830
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 41.0894: real time 41.1396
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0127: real time 1.0187
MIXING: cpu time 0.0185: real time 0.0184
--------------------------------------------
LOOP: cpu time 42.4610: real time 42.5170
eigenvalue-minimisations : 9072
total energy-change (2. order) : 0.3021942E+02 (-0.1957285E+03)
number of electron 1162.0000878 magnetization
augmentation part 689.0338691 magnetization
Broyden mixing:
rms(total) = 0.29056E+02 rms(broyden)= 0.29055E+02
rms(prec ) = 0.34297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2792
0.9946 0.5328 0.5328 0.0420 0.2206 0.2206 0.1733 0.1733 0.1217 0.1217
0.1082 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -703774.15300681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2107.31654730
PAW double counting = 269192.32037417 -276663.81401463
entropy T*S EENTRO = 0.00936063
eigenvalues EBANDS = -3503.33003906
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.20059361 eV
energy without entropy = -132.20995424 energy(sigma->0) = -132.20371382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2823: real time 0.2822
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.4357: real time 43.4816
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.0130: real time 1.0194
MIXING: cpu time 0.0183: real time 0.0183
--------------------------------------------
LOOP: cpu time 44.8056: real time 44.8577
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1748217E+03 (-0.1376581E+03)
number of electron 1162.0000570 magnetization
augmentation part 672.9491992 magnetization
Broyden mixing:
rms(total) = 0.24441E+02 rms(broyden)= 0.24440E+02
rms(prec ) = 0.27959E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2753
1.0032 0.5713 0.5713 0.2299 0.2299 0.0420 0.1689 0.1689 0.1632 0.1194
0.1194 0.1085 0.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705081.96855724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.98090743
PAW double counting = 270292.24638904 -277713.38441874
entropy T*S EENTRO = -0.02228317
eigenvalues EBANDS = -2064.68109388
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.62112823 eV
energy without entropy = 42.64341139 energy(sigma->0) = 42.62855595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2818: real time 0.2817
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 42.4327: real time 42.4818
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0104: real time 1.0171
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 43.8014: real time 43.8571
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.4253033E+02 (-0.1049658E+03)
number of electron 1162.0000881 magnetization
augmentation part 675.7254989 magnetization
Broyden mixing:
rms(total) = 0.22240E+02 rms(broyden)= 0.22239E+02
rms(prec ) = 0.26824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2715
1.0103 0.5983 0.5983 0.2462 0.2462 0.0420 0.1890 0.1890 0.1627 0.1188
0.1188 0.1102 0.0860 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704709.99554482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2103.65168135
PAW double counting = 273913.32323383 -281348.40968297
entropy T*S EENTRO = -0.04397351
eigenvalues EBANDS = -2382.82444420
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.15145447 eV
energy without entropy = 85.19542798 energy(sigma->0) = 85.16611231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2825: real time 0.2824
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 42.0991: real time 42.1442
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0127: real time 1.0187
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 43.4723: real time 43.5234
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.3228927E+02 (-0.3848679E+02)
number of electron 1162.0001229 magnetization
augmentation part 676.2341877 magnetization
Broyden mixing:
rms(total) = 0.21406E+02 rms(broyden)= 0.21406E+02
rms(prec ) = 0.23727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2780
1.0444 0.6718 0.6718 0.2794 0.2794 0.0420 0.1989 0.1989 0.1198 0.1198
0.1455 0.1194 0.1059 0.1059 0.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704540.24670763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2107.46091759
PAW double counting = 276526.48824490 -283979.32107550
entropy T*S EENTRO = -0.11148867
eigenvalues EBANDS = -2506.27934975
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.44072573 eV
energy without entropy = 117.55221439 energy(sigma->0) = 117.47788861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2871: real time 0.2871
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 41.7568: real time 41.8049
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0125: real time 1.0188
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 43.1352: real time 43.1896
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.1545992E+01 (-0.2441060E+02)
number of electron 1162.0001768 magnetization
augmentation part 668.1201448 magnetization
Broyden mixing:
rms(total) = 0.19674E+02 rms(broyden)= 0.19674E+02
rms(prec ) = 0.22210E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
1.0382 0.7207 0.7207 0.2942 0.2942 0.0420 0.2052 0.2052 0.1208 0.1208
0.1539 0.1244 0.1244 0.1153 0.0702 0.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704981.83308474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2110.31170275
PAW double counting = 280933.80982828 -288393.83891940
entropy T*S EENTRO = 0.00384831
eigenvalues EBANDS = -2062.00882597
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.89473404 eV
energy without entropy = 115.89088573 energy(sigma->0) = 115.89345127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2864: real time 0.2864
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 43.6059: real time 43.6534
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0083: real time 1.0149
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 44.9811: real time 45.0350
eigenvalue-minimisations : 9840
total energy-change (2. order) : 0.3050376E+02 (-0.1962680E+02)
number of electron 1162.0001489 magnetization
augmentation part 670.7461683 magnetization
Broyden mixing:
rms(total) = 0.18773E+02 rms(broyden)= 0.18772E+02
rms(prec ) = 0.20559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2689
1.0129 0.7432 0.7432 0.3024 0.3024 0.2139 0.2139 0.0420 0.1610 0.1202
0.1202 0.1359 0.1359 0.1133 0.0765 0.0677 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704814.51875201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2111.83339495
PAW double counting = 284196.40366708 -291649.66959971
entropy T*S EENTRO = -0.06340748
eigenvalues EBANDS = -2207.03699424
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.39849338 eV
energy without entropy = 146.46190086 energy(sigma->0) = 146.41962921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2865: real time 0.2864
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 41.2818: real time 41.3279
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0112: real time 1.0187
MIXING: cpu time 0.0244: real time 0.0243
--------------------------------------------
LOOP: cpu time 42.6606: real time 42.7140
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.2877091E+02 (-0.7853657E+01)
number of electron 1161.9999894 magnetization
augmentation part 667.8607721 magnetization
Broyden mixing:
rms(total) = 0.17166E+02 rms(broyden)= 0.17165E+02
rms(prec ) = 0.19636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
0.9738 0.7829 0.7829 0.3093 0.3093 0.2357 0.2357 0.0420 0.1712 0.1584
0.1584 0.1193 0.1193 0.1129 0.0909 0.0909 0.0706 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704951.91330485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2111.99554290
PAW double counting = 285701.91429179 -293142.57128749
entropy T*S EENTRO = -0.00643183
eigenvalues EBANDS = -2053.69958969
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.16940563 eV
energy without entropy = 175.17583746 energy(sigma->0) = 175.17154958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2881: real time 0.2880
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 43.2357: real time 43.2856
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0119: real time 1.0186
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 44.6187: real time 44.6751
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.4292212E+01 (-0.6148652E+01)
number of electron 1162.0002187 magnetization
augmentation part 669.5237937 magnetization
Broyden mixing:
rms(total) = 0.17441E+02 rms(broyden)= 0.17441E+02
rms(prec ) = 0.18741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2770
0.9442 0.8807 0.8807 0.3664 0.3664 0.2389 0.2389 0.0420 0.1974 0.1974
0.1622 0.1198 0.1198 0.1150 0.0998 0.0998 0.0696 0.0696 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704827.46307478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2112.76995914
PAW double counting = 287605.24295373 -295031.21850253
entropy T*S EENTRO = -0.07688772
eigenvalues EBANDS = -2189.24301535
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.46161729 eV
energy without entropy = 179.53850501 energy(sigma->0) = 179.48724653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2901: real time 0.2900
SETDIJ: cpu time 0.0541: real time 0.0541
EDDAV: cpu time 43.6238: real time 43.6683
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0103: real time 1.0165
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 45.0087: real time 45.0592
eigenvalue-minimisations : 9832
total energy-change (2. order) :-0.3704289E+02 (-0.8164774E+01)
number of electron 1161.9994242 magnetization
augmentation part 669.8747965 magnetization
Broyden mixing:
rms(total) = 0.17774E+02 rms(broyden)= 0.17774E+02
rms(prec ) = 0.18975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2944
1.0395 1.0395 0.9202 0.4659 0.4659 0.2426 0.2426 0.2128 0.2128 0.0420
0.1581 0.1200 0.1200 0.1170 0.1074 0.1074 0.0789 0.0789 0.0616 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704892.69799662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2112.34504918
PAW double counting = 291002.29378850 -298395.10184954
entropy T*S EENTRO = -0.07017678
eigenvalues EBANDS = -2193.80027362
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.41872591 eV
energy without entropy = 142.48890269 energy(sigma->0) = 142.44211817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2897: real time 0.2896
SETDIJ: cpu time 0.0560: real time 0.0560
EDDAV: cpu time 44.9696: real time 45.0163
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0082: real time 1.0145
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 46.3544: real time 46.4072
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.4871208E+01 (-0.1028744E+02)
number of electron 1161.9991548 magnetization
augmentation part 672.6751062 magnetization
Broyden mixing:
rms(total) = 0.17320E+02 rms(broyden)= 0.17319E+02
rms(prec ) = 0.18504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
1.1357 1.1357 1.1065 0.5144 0.5144 0.2596 0.2596 0.2142 0.2142 0.0420
0.1200 0.1200 0.1369 0.1369 0.1086 0.1086 0.0889 0.0889 0.0804 0.0636
0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704846.21598875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2111.06779778
PAW double counting = 298261.95502985 -305595.51350701
entropy T*S EENTRO = -0.01448098
eigenvalues EBANDS = -2293.43910205
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 147.28993362 eV
energy without entropy = 147.30441460 energy(sigma->0) = 147.29476062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2940: real time 0.2940
SETDIJ: cpu time 0.0534: real time 0.0533
EDDAV: cpu time 44.9127: real time 44.9606
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0109: real time 1.0177
MIXING: cpu time 0.0291: real time 0.0292
--------------------------------------------
LOOP: cpu time 46.3037: real time 46.3584
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.1967593E+02 (-0.1755701E+02)
number of electron 1162.0119793 magnetization
augmentation part 678.7821519 magnetization
Broyden mixing:
rms(total) = 0.17253E+02 rms(broyden)= 0.17252E+02
rms(prec ) = 0.18842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3173
1.2156 1.2156 1.2210 0.5384 0.5384 0.2752 0.2752 0.2159 0.2159 0.0420
0.1507 0.1507 0.1199 0.1199 0.1131 0.1103 0.1103 0.0824 0.0824 0.0713
0.0590 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704604.72933676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2111.70240878
PAW double counting = 309381.77307883 -316687.09137170
entropy T*S EENTRO = -0.00754289
eigenvalues EBANDS = -2583.48342133
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.61399972 eV
energy without entropy = 127.62154261 energy(sigma->0) = 127.61651401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2930: real time 0.2929
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 44.6491: real time 44.6941
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0106: real time 1.0180
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 46.0408: real time 46.0931
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.3423101E+02 (-0.1401415E+02)
number of electron 1162.1232564 magnetization
augmentation part 677.9463318 magnetization
Broyden mixing:
rms(total) = 0.14651E+02 rms(broyden)= 0.14650E+02
rms(prec ) = 0.15569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3170
1.3101 1.3101 1.1769 0.5531 0.5531 0.2828 0.2828 0.2162 0.2162 0.0420
0.1662 0.1662 0.1195 0.1195 0.1178 0.1178 0.1159 0.0818 0.0818 0.0703
0.0703 0.0636 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704863.94283917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2113.27769184
PAW double counting = 318746.92632315 -326036.62322657
entropy T*S EENTRO = -0.08938824
eigenvalues EBANDS = -2307.15373704
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.84500876 eV
energy without entropy = 161.93439701 energy(sigma->0) = 161.87480484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2953: real time 0.2952
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 43.4247: real time 43.4709
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0087: real time 1.0146
MIXING: cpu time 0.0326: real time 0.0326
--------------------------------------------
LOOP: cpu time 44.8184: real time 44.8703
eigenvalue-minimisations : 9788
total energy-change (2. order) : 0.3536037E+02 (-0.8131010E+01)
number of electron 1162.2889787 magnetization
augmentation part 676.6610378 magnetization
Broyden mixing:
rms(total) = 0.12891E+02 rms(broyden)= 0.12891E+02
rms(prec ) = 0.13680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
1.4086 1.4086 1.0851 0.5707 0.5707 0.2970 0.2970 0.2170 0.2170 0.0420
0.1922 0.1670 0.1197 0.1197 0.1312 0.1144 0.1144 0.0890 0.0890 0.0787
0.0787 0.0711 0.0570 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704946.58999251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2113.69398153
PAW double counting = 324045.38978707 -331304.42637341
entropy T*S EENTRO = -0.14378474
eigenvalues EBANDS = -2220.16842722
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.20537552 eV
energy without entropy = 197.34916025 energy(sigma->0) = 197.25330376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2946: real time 0.2945
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 42.4933: real time 42.5420
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.0078: real time 1.0141
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 43.8862: real time 43.9411
eigenvalue-minimisations : 9500
total energy-change (2. order) : 0.2027280E+01 (-0.6804982E+01)
number of electron 1162.1054415 magnetization
augmentation part 677.0973535 magnetization
Broyden mixing:
rms(total) = 0.12827E+02 rms(broyden)= 0.12826E+02
rms(prec ) = 0.13993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3180
1.5411 1.5411 0.9019 0.5960 0.5960 0.3299 0.3299 0.2181 0.2181 0.2290
0.0420 0.1666 0.1666 0.1200 0.1200 0.1029 0.1029 0.1121 0.1014 0.0856
0.0856 0.0675 0.0675 0.0549 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -704904.11069523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.62733190
PAW double counting = 328437.97126054 -335672.56309677
entropy T*S EENTRO = 0.03716858
eigenvalues EBANDS = -2286.17949803
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 199.23265579 eV
energy without entropy = 199.19548721 energy(sigma->0) = 199.22026626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2952: real time 0.2951
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 42.5255: real time 42.5711
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0112: real time 1.0173
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 43.9243: real time 43.9759
eigenvalue-minimisations : 9512
total energy-change (2. order) :-0.1503155E+02 (-0.6934588E+01)
number of electron 1162.0881341 magnetization
augmentation part 674.9297666 magnetization
Broyden mixing:
rms(total) = 0.12841E+02 rms(broyden)= 0.12840E+02
rms(prec ) = 0.13883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3245
1.7350 1.7350 0.6623 0.6623 0.4879 0.4437 0.4437 0.2173 0.2173 0.2318
0.2318 0.0420 0.1620 0.1200 0.1200 0.1213 0.1067 0.1067 0.0943 0.0943
0.0782 0.0782 0.0668 0.0668 0.0556 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705027.15152232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.18173137
PAW double counting = 333264.86077095 -340468.30353048
entropy T*S EENTRO = -0.00002218
eigenvalues EBANDS = -2208.83650406
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 184.20110808 eV
energy without entropy = 184.20113026 energy(sigma->0) = 184.20111547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2943: real time 0.2942
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 39.2194: real time 39.2693
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.0123: real time 1.0188
MIXING: cpu time 0.0365: real time 0.0365
--------------------------------------------
LOOP: cpu time 40.6198: real time 40.6762
eigenvalue-minimisations : 8528
total energy-change (2. order) :-0.3907683E+01 (-0.7161641E+01)
number of electron 1162.6698868 magnetization
augmentation part 678.1212555 magnetization
Broyden mixing:
rms(total) = 0.13762E+02 rms(broyden)= 0.13761E+02
rms(prec ) = 0.15026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3361
1.8804 1.8804 0.7480 0.7480 0.5045 0.4653 0.4653 0.2534 0.2534 0.2161
0.2161 0.0420 0.1199 0.1199 0.1455 0.1361 0.1057 0.1057 0.0957 0.0878
0.0878 0.0812 0.0812 0.0648 0.0627 0.0545 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705036.32826605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2115.59763058
PAW double counting = 340198.38802823 -347366.31487094
entropy T*S EENTRO = -0.00705238
eigenvalues EBANDS = -2240.49222893
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 180.29342530 eV
energy without entropy = 180.30047768 energy(sigma->0) = 180.29577609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2926: real time 0.2925
SETDIJ: cpu time 0.0529: real time 0.0530
EDDAV: cpu time 40.7720: real time 40.8235
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0087: real time 1.0155
MIXING: cpu time 0.0387: real time 0.0387
--------------------------------------------
LOOP: cpu time 42.1687: real time 42.2270
eigenvalue-minimisations : 8996
total energy-change (2. order) : 0.6285615E+01 (-0.6591176E+01)
number of electron 1166.3897589 magnetization
augmentation part 680.7974663 magnetization
Broyden mixing:
rms(total) = 0.11600E+02 rms(broyden)= 0.11600E+02
rms(prec ) = 0.12901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
1.9461 1.9461 0.7890 0.7890 0.5356 0.4725 0.4725 0.2636 0.2636 0.2161
0.2161 0.0420 0.1462 0.1462 0.1198 0.1198 0.1078 0.1078 0.1052 0.0895
0.0895 0.0822 0.0822 0.0667 0.0628 0.0628 0.0544 0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705150.94999834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2118.74182678
PAW double counting = 347320.60251978 -354468.78679498
entropy T*S EENTRO = -0.02202064
eigenvalues EBANDS = -2142.45667694
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 186.57904045 eV
energy without entropy = 186.60106109 energy(sigma->0) = 186.58638067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2944: real time 0.2944
SETDIJ: cpu time 0.0540: real time 0.0539
EDDAV: cpu time 44.0057: real time 44.0519
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.0126: real time 1.0192
MIXING: cpu time 0.0401: real time 0.0401
--------------------------------------------
LOOP: cpu time 45.4109: real time 45.4637
eigenvalue-minimisations : 9964
total energy-change (2. order) : 0.2186847E+02 (-0.9962186E+01)
number of electron 1162.8047858 magnetization
augmentation part 677.3664944 magnetization
Broyden mixing:
rms(total) = 0.11247E+02 rms(broyden)= 0.11246E+02
rms(prec ) = 0.12312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3395
1.9625 1.9625 0.8412 0.8412 0.6440 0.4869 0.4869 0.2712 0.2712 0.2167
0.2167 0.0420 0.1550 0.1550 0.1198 0.1198 0.1096 0.1096 0.1050 0.0933
0.0933 0.0826 0.0805 0.0805 0.0651 0.0651 0.0608 0.0553 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705195.72916099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2128.85027835
PAW double counting = 351207.59086172 -358347.01857799
entropy T*S EENTRO = -0.32180231
eigenvalues EBANDS = -2094.37427626
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.44750731 eV
energy without entropy = 208.76930962 energy(sigma->0) = 208.55477475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2950: real time 0.2949
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 44.4167: real time 44.4640
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0118: real time 1.0186
MIXING: cpu time 0.0420: real time 0.0420
--------------------------------------------
LOOP: cpu time 45.8226: real time 45.8766
eigenvalue-minimisations : 10080
total energy-change (2. order) :-0.5571566E+01 (-0.6879562E+01)
number of electron 1169.2436002 magnetization
augmentation part 679.3751121 magnetization
Broyden mixing:
rms(total) = 0.10927E+02 rms(broyden)= 0.10926E+02
rms(prec ) = 0.12125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
1.9093 1.9093 0.8952 0.8952 0.7991 0.4985 0.4985 0.2714 0.2714 0.2169
0.2169 0.0420 0.1613 0.1613 0.1200 0.1200 0.1166 0.1166 0.1050 0.1050
0.0934 0.0934 0.0763 0.0763 0.0767 0.0767 0.0621 0.0552 0.0519 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705385.87363971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2121.99991286
PAW double counting = 356233.16732383 -363371.55123913
entropy T*S EENTRO = -0.01470394
eigenvalues EBANDS = -1904.30189771
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.87594098 eV
energy without entropy = 202.89064492 energy(sigma->0) = 202.88084230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2949: real time 0.2948
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 45.9661: real time 46.0124
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0085: real time 1.0155
MIXING: cpu time 0.0441: real time 0.0440
--------------------------------------------
LOOP: cpu time 47.3705: real time 47.4237
eigenvalue-minimisations : 10556
total energy-change (2. order) : 0.1876825E+02 (-0.1531192E+02)
number of electron 1162.2907486 magnetization
augmentation part 673.1559567 magnetization
Broyden mixing:
rms(total) = 0.10756E+02 rms(broyden)= 0.10755E+02
rms(prec ) = 0.11812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3324
1.8388 1.8388 0.9196 0.9196 0.9335 0.5019 0.5019 0.2750 0.2750 0.2167
0.2167 0.0420 0.1733 0.1733 0.1200 0.1200 0.1257 0.1257 0.1071 0.1071
0.0947 0.0947 0.0815 0.0815 0.0737 0.0737 0.0571 0.0571 0.0526 0.0527
0.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705454.58649750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2137.96366189
PAW double counting = 358839.59235855 -365980.72520764
entropy T*S EENTRO = -0.17630032
eigenvalues EBANDS = -1829.87401308
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.64418670 eV
energy without entropy = 221.82048701 energy(sigma->0) = 221.70295347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2950: real time 0.2949
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 46.7209: real time 46.7689
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0108: real time 1.0181
MIXING: cpu time 0.0455: real time 0.0455
--------------------------------------------
LOOP: cpu time 48.1290: real time 48.1842
eigenvalue-minimisations : 10760
total energy-change (2. order) :-0.5138432E+01 (-0.5519948E+01)
number of electron 1169.2489763 magnetization
augmentation part 678.1227005 magnetization
Broyden mixing:
rms(total) = 0.91869E+01 rms(broyden)= 0.91857E+01
rms(prec ) = 0.10458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
1.7895 1.7895 1.0443 0.9395 0.9395 0.5069 0.5069 0.2798 0.2798 0.2165
0.2165 0.0420 0.1812 0.1812 0.1199 0.1199 0.1349 0.1349 0.1067 0.1067
0.0980 0.0980 0.0808 0.0808 0.0717 0.0717 0.0649 0.0649 0.0588 0.0556
0.0525 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705460.90205487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2120.69572264
PAW double counting = 359243.80861008 -366384.02616770
entropy T*S EENTRO = -0.23071666
eigenvalues EBANDS = -1812.28982396
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.50575431 eV
energy without entropy = 216.73647098 energy(sigma->0) = 216.58265987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2946: real time 0.2945
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 46.7376: real time 46.7856
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.0130: real time 1.0194
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 48.1514: real time 48.2057
eigenvalue-minimisations : 10756
total energy-change (2. order) : 0.1888880E+02 (-0.1175790E+02)
number of electron 1162.2984840 magnetization
augmentation part 672.8376361 magnetization
Broyden mixing:
rms(total) = 0.84992E+01 rms(broyden)= 0.84981E+01
rms(prec ) = 0.92878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3280
1.7480 1.7480 1.1804 0.9694 0.9694 0.5167 0.5167 0.2941 0.2941 0.2168
0.2168 0.2128 0.2128 0.0420 0.1482 0.1482 0.1199 0.1199 0.1074 0.1074
0.1007 0.0882 0.0882 0.0929 0.0785 0.0785 0.0704 0.0704 0.0627 0.0555
0.0511 0.0505 0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705430.42947362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2136.99355674
PAW double counting = 359576.66345336 -366716.09442899
entropy T*S EENTRO = -0.06008957
eigenvalues EBANDS = -1841.12865285
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.39454986 eV
energy without entropy = 235.45463943 energy(sigma->0) = 235.41457971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2943: real time 0.2942
SETDIJ: cpu time 0.0535: real time 0.0535
EDDAV: cpu time 45.6233: real time 45.6711
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0110: real time 1.0169
MIXING: cpu time 0.0503: real time 0.0503
--------------------------------------------
LOOP: cpu time 47.0357: real time 47.0894
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.2678907E+02 (-0.7180996E+01)
number of electron 1178.0024987 magnetization
augmentation part 686.4536497 magnetization
Broyden mixing:
rms(total) = 0.89153E+01 rms(broyden)= 0.89105E+01
rms(prec ) = 0.96076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3315
1.8080 1.8080 1.1229 1.0235 1.0235 0.5350 0.5350 0.3296 0.3296 0.2530
0.2530 0.2164 0.2164 0.0420 0.1523 0.1523 0.1199 0.1199 0.1067 0.1067
0.1074 0.1011 0.1011 0.0859 0.0859 0.0725 0.0725 0.0696 0.0599 0.0599
0.0540 0.0540 0.0517 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705365.12358954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2119.57850707
PAW double counting = 359703.68990389 -366836.55596516
entropy T*S EENTRO = -0.05459775
eigenvalues EBANDS = -1922.37896669
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.60547660 eV
energy without entropy = 208.66007435 energy(sigma->0) = 208.62367585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2990: real time 0.2990
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 46.1545: real time 46.2075
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0114: real time 1.0176
MIXING: cpu time 0.0532: real time 0.0531
--------------------------------------------
LOOP: cpu time 47.5746: real time 47.6337
eigenvalue-minimisations : 10600
total energy-change (2. order) : 0.1886214E+02 (-0.2232707E+02)
number of electron 1159.9077239 magnetization
augmentation part 670.3640009 magnetization
Broyden mixing:
rms(total) = 0.98664E+01 rms(broyden)= 0.98606E+01
rms(prec ) = 0.11202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3356
1.9457 1.9457 1.0998 1.0998 0.8650 0.5545 0.5545 0.4068 0.4068 0.2665
0.2665 0.2166 0.2166 0.0420 0.1559 0.1559 0.1199 0.1199 0.1061 0.1061
0.1119 0.1080 0.1080 0.0849 0.0849 0.0719 0.0719 0.0695 0.0635 0.0635
0.0596 0.0546 0.0525 0.0455 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705520.50219961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2158.16186698
PAW double counting = 360474.95859153 -367605.76184087
entropy T*S EENTRO = -0.07995480
eigenvalues EBANDS = -1788.75903634
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.46761170 eV
energy without entropy = 227.54756650 energy(sigma->0) = 227.49426330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2926: real time 0.2926
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 45.8364: real time 45.8831
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0128: real time 1.0203
MIXING: cpu time 0.0548: real time 0.0548
--------------------------------------------
LOOP: cpu time 47.2531: real time 47.3073
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.1184467E+02 (-0.4747206E+01)
number of electron 1174.2677938 magnetization
augmentation part 685.7068521 magnetization
Broyden mixing:
rms(total) = 0.90009E+01 rms(broyden)= 0.89967E+01
rms(prec ) = 0.10173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3335
2.0185 2.0185 1.1426 1.1426 0.7012 0.5652 0.5652 0.4573 0.4573 0.2689
0.2689 0.2166 0.2166 0.0420 0.1578 0.1578 0.1199 0.1199 0.1060 0.1060
0.1187 0.1092 0.1092 0.0843 0.0843 0.0745 0.0745 0.0700 0.0656 0.0656
0.0574 0.0574 0.0533 0.0491 0.0414 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705410.51415510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.28226711
PAW double counting = 361551.28012804 -368668.17344477
entropy T*S EENTRO = -0.14240702
eigenvalues EBANDS = -1880.55962793
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.62294512 eV
energy without entropy = 215.76535214 energy(sigma->0) = 215.67041413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2948: real time 0.2947
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 45.9925: real time 46.0413
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0096: real time 1.0162
MIXING: cpu time 0.0575: real time 0.0575
--------------------------------------------
LOOP: cpu time 47.4111: real time 47.4664
eigenvalue-minimisations : 10572
total energy-change (2. order) : 0.2450450E+02 (-0.1488994E+02)
number of electron 1158.0278304 magnetization
augmentation part 670.5571563 magnetization
Broyden mixing:
rms(total) = 0.75774E+01 rms(broyden)= 0.75713E+01
rms(prec ) = 0.85225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3327
2.0608 2.0608 1.1840 1.1840 0.6384 0.5910 0.5910 0.4842 0.4842 0.2705
0.2705 0.2167 0.2167 0.0420 0.1620 0.1620 0.1200 0.1200 0.1185 0.1185
0.1076 0.1076 0.1062 0.0842 0.0842 0.0823 0.0823 0.0729 0.0683 0.0683
0.0610 0.0564 0.0536 0.0502 0.0502 0.0391 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705523.84166585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2149.05083373
PAW double counting = 362236.85087918 -369351.12763070
entropy T*S EENTRO = 0.05261996
eigenvalues EBANDS = -1780.30777219
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.12744893 eV
energy without entropy = 240.07482896 energy(sigma->0) = 240.10990894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2893: real time 0.2892
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 45.7261: real time 45.7751
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 1.0099: real time 1.0159
MIXING: cpu time 0.0601: real time 0.0601
--------------------------------------------
LOOP: cpu time 47.1417: real time 47.1965
eigenvalue-minimisations : 10488
total energy-change (2. order) :-0.6930196E+02 (-0.6142007E+01)
number of electron 1176.5911474 magnetization
augmentation part 685.2212065 magnetization
Broyden mixing:
rms(total) = 0.72266E+01 rms(broyden)= 0.72184E+01
rms(prec ) = 0.83028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
2.0613 2.0613 1.2192 1.2192 0.6809 0.6227 0.6227 0.4830 0.4830 0.2713
0.2713 0.2167 0.2167 0.0420 0.1686 0.1686 0.1200 0.1200 0.1254 0.1254
0.1083 0.1083 0.1043 0.0872 0.0872 0.0893 0.0893 0.0703 0.0703 0.0695
0.0317 0.0623 0.0553 0.0553 0.0553 0.0530 0.0447 0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705488.90832410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2110.46132294
PAW double counting = 362734.66922982 -369842.85438253
entropy T*S EENTRO = -0.35505578
eigenvalues EBANDS = -1851.63748895
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 170.82548619 eV
energy without entropy = 171.18054197 energy(sigma->0) = 170.94383812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2953: real time 0.2953
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 45.0639: real time 45.1069
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.9998: real time 1.0058
MIXING: cpu time 0.0626: real time 0.0626
--------------------------------------------
LOOP: cpu time 46.4778: real time 46.5267
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.1562936E+04 (-0.2942126E+03)
number of electron 1187.2787427 magnetization
augmentation part 683.9068116 magnetization
Broyden mixing:
rms(total) = 0.19471E+02 rms(broyden)= 0.19469E+02
rms(prec ) = 0.19989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
2.0413 2.0413 1.2216 1.2216 0.7025 0.6219 0.6219 0.4826 0.4826 0.2711
0.2711 0.2167 0.2167 0.0420 0.1686 0.1686 0.1199 0.1199 0.1254 0.1254
0.1082 0.1082 0.1039 0.0872 0.0872 0.0895 0.0895 0.0026 0.0704 0.0704
0.0696 0.0622 0.0318 0.0556 0.0556 0.0552 0.0529 0.0448 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705623.23481697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2155.10189121
PAW double counting = 363336.26288570 -370446.74013822
entropy T*S EENTRO = 0.14909220
eigenvalues EBANDS = -3323.09927477
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1392.11017606 eV
energy without entropy = -1392.25926826 energy(sigma->0) = -1392.15987346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2942: real time 0.2941
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 41.0342: real time 41.0824
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.9988: real time 1.0058
MIXING: cpu time 0.0646: real time 0.0646
--------------------------------------------
LOOP: cpu time 42.4479: real time 42.5029
eigenvalue-minimisations : 9120
total energy-change (2. order) :-0.3597428E+05 (-0.3417253E+05)
number of electron 1132.1273083 magnetization
augmentation part 609.8296899 magnetization
Broyden mixing:
rms(total) = 0.30617E+03 rms(broyden)= 0.30616E+03
rms(prec ) = 0.30620E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
2.0762 2.0762 1.2254 1.2254 0.6600 0.6309 0.6309 0.4846 0.4846 0.2711
0.2711 0.2167 0.2167 0.0420 0.1688 0.1688 0.1199 0.1199 0.1257 0.1257
0.1082 0.1082 0.1034 0.0872 0.0872 0.0896 0.0896 0.0007 0.0036 0.0704
0.0704 0.0696 0.0622 0.0318 0.0557 0.0557 0.0552 0.0529 0.0448 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 605543.97726992
-Hartree energ DENC = -705638.97362584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2181.92160730
PAW double counting = 363903.69479687 -371017.13113916
entropy T*S EENTRO = -0.26224688
eigenvalues EBANDS = -39305.09033333
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37366.39075624 eV
energy without entropy = -37366.12850936 energy(sigma->0) = -37366.30334062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2535: real time 0.2535
SETDIJ: cpu time 0.0538: real time 0.0538
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------