vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.28 00:22:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.257 0.242 0.795- 43 2.45 7 2.50 19 2.72 55 3.01 10 3.04 38 3.10
3 0.082 0.084 0.527- 102 2.71 78 2.71 30 2.71 6 2.71 100 2.71 76 2.71 28 2.71 4 2.71
4 0.249 0.251 0.472- 41 2.71 53 2.71 5 2.71 17 2.71 51 2.71 39 2.71 15 2.71 3 2.71
5 0.082 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 84 2.71 36 2.71 12 2.71
6 0.249 0.251 0.581- 39 2.71 51 2.71 3 2.71 15 2.71 47 2.71 59 2.71 11 2.71 23 2.71
7 0.114 0.052 0.756- 98 2.49 2 2.50 34 2.61 43 2.68 31 2.68 106 2.95 10 2.95 26 3.06
8 0.249 0.251 0.255- 45 2.71 57 2.71 9 2.71 21 2.71 49 2.71 37 2.71 13 2.71 1 2.71
9 0.082 0.084 0.309- 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71 8 2.71
10 0.249 0.251 0.690- 47 2.71 59 2.71 11 2.71 23 2.71 19 2.93 7 2.95 43 3.02 2 3.04
11 0.082 0.084 0.636- 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71 78 2.71 30 2.71 6 2.71
12 0.249 0.251 0.364- 45 2.71 57 2.71 9 2.71 21 2.71 53 2.71 41 2.71 17 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.227 0.615 0.802- 31 2.22 26 2.49 19 2.50 109 2.51 55 2.68 67 2.70 86 2.94
15 0.082 0.418 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
16 0.249 0.584 0.472- 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71 27 2.71
17 0.082 0.418 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.249 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.094 0.442 0.753- 14 2.50 86 2.62 22 2.67 2 2.72 74 2.78 94 2.80 10 2.93 82 3.05
31 3.06 55 3.11
20 0.249 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
21 0.082 0.418 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
22 0.249 0.584 0.690- 55 2.60 19 2.67 59 2.71 23 2.71 71 2.71 35 2.71 67 2.79 31 2.90
23 0.082 0.418 0.636- 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71 6 2.71
24 0.249 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
25 0.082 0.751 0.200- 92 2.71 104 2.71 20 2.71 32 2.71
26 0.302 0.865 0.817- 109 1.84 14 2.49 62 2.50 67 2.58 31 2.66 43 2.66 7 3.06
27 0.082 0.751 0.527- 90 2.71 102 2.71 18 2.71 30 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.918 0.472- 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71 63 2.71 27 2.71
29 0.082 0.751 0.418- 88 2.71 100 2.71 16 2.71 28 2.71 96 2.71 108 2.71 24 2.71 36 2.71
30 0.249 0.918 0.581- 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71 71 2.71 35 2.71
31 0.110 0.767 0.757- 14 2.22 98 2.45 26 2.66 7 2.68 34 2.74 86 2.87 22 2.90 67 2.99
106 3.02 19 3.06
32 0.249 0.918 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.082 0.751 0.309- 96 2.71 108 2.71 24 2.71 36 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 7 2.61 47 2.71 11 2.71 71 2.71 35 2.71 31 2.74 43 2.74 67 2.91
35 0.082 0.751 0.636- 94 2.71 106 2.71 22 2.71 34 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.249 0.918 0.364- 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 44 2.71 32 2.71 8 2.71
38 0.584 0.251 0.805- 50 2.24 91 2.47 79 2.62 43 2.87 74 2.93 62 2.94 55 3.06 2 3.10
39 0.416 0.084 0.527- 66 2.71 42 2.71 30 2.71 6 2.71 64 2.71 40 2.71 28 2.71 4 2.71
40 0.582 0.251 0.472- 41 2.71 53 2.71 77 2.71 89 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 40 2.71 28 2.71 4 2.71 72 2.71 48 2.71 36 2.71 12 2.71
42 0.582 0.251 0.581- 39 2.71 51 2.71 75 2.71 87 2.71 47 2.71 59 2.71 83 2.71 95 2.71
43 0.399 0.057 0.758- 62 2.22 2 2.45 26 2.66 7 2.68 34 2.74 38 2.87 70 2.91 67 3.00
10 3.02 79 3.07
44 0.582 0.251 0.255- 45 2.71 57 2.71 81 2.71 93 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 48 2.71 36 2.71 12 2.71 68 2.71 44 2.71 32 2.71 8 2.71
46 0.582 0.251 0.690- 47 2.71 59 2.71 83 2.71 95 2.71 79 2.80
47 0.416 0.084 0.636- 70 2.71 46 2.71 34 2.71 10 2.71 66 2.71 42 2.71 30 2.71 6 2.71
48 0.582 0.251 0.364- 45 2.71 57 2.71 81 2.71 93 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.418 0.200- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.776 0.390 0.813- 91 1.46 74 1.64 38 2.24 86 2.24
51 0.416 0.418 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.582 0.584 0.472- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
53 0.416 0.418 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 48 2.71 24 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 71 2.71 95 2.71 107 2.71
55 0.423 0.479 0.751- 67 2.45 58 2.51 22 2.60 14 2.68 91 2.93 2 3.01 38 3.06 19 3.11
56 0.582 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.582 0.584 0.690- 103 2.51 55 2.51 67 2.68 59 2.71 71 2.71 95 2.71 107 2.71 91 2.96
59 0.416 0.418 0.636- 58 2.71 46 2.71 22 2.71 10 2.71 54 2.71 42 2.71 18 2.71 6 2.71
60 0.582 0.584 0.364- 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71 101 2.71
61 0.416 0.751 0.200- 56 2.71 68 2.71 20 2.71 32 2.71
62 0.552 0.940 0.802- 43 2.22 26 2.50 79 2.50 109 2.54 103 2.69 67 2.70 38 2.94
63 0.416 0.751 0.527- 54 2.71 66 2.71 18 2.71 30 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 0.472- 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71 99 2.71
65 0.416 0.751 0.418- 52 2.71 64 2.71 16 2.71 28 2.71 60 2.71 72 2.71 24 2.71 36 2.71
66 0.582 0.918 0.581- 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71 107 2.71
67 0.426 0.740 0.749- 55 2.45 103 2.46 26 2.58 58 2.68 14 2.70 62 2.70 109 2.74 22 2.79
70 2.80 34 2.91 31 2.99 43 3.00
68 0.582 0.918 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.751 0.309- 60 2.71 72 2.71 24 2.71 36 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 103 2.60 79 2.68 47 2.71 71 2.71 83 2.71 107 2.71 67 2.80 43 2.91
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.200- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.895 0.272 0.797- 50 1.64 91 2.37 79 2.77 19 2.78 38 2.93 86 2.94 82 3.09
75 0.749 0.084 0.527- 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 5 2.71 17 2.71 77 2.71 89 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.749 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.251 0.581- 3 2.71 15 2.71 75 2.71 87 2.71 11 2.71 23 2.71 83 2.71 95 2.71
79 0.725 0.073 0.752- 62 2.50 38 2.62 70 2.68 98 2.73 74 2.77 46 2.80 106 2.93 82 3.04
43 3.07 103 3.12
80 0.916 0.251 0.255- 9 2.71 21 2.71 81 2.71 93 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 11 2.71 23 2.71 83 2.71 95 2.71 79 3.04 19 3.05 74 3.09
83 0.749 0.084 0.636- 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 9 2.71 21 2.71 81 2.71 93 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.749 0.418 0.200- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.916 0.582 0.805- 50 2.24 91 2.47 19 2.62 31 2.87 74 2.94 14 2.94 103 3.06 98 3.09
87 0.749 0.418 0.527- 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 29 2.71 89 2.71 101 2.71 15 2.71 27 2.71 87 2.71 99 2.71
89 0.749 0.418 0.418- 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71 48 2.71
90 0.916 0.584 0.581- 15 2.71 27 2.71 87 2.71 99 2.71 23 2.71 35 2.71 95 2.71 107 2.71
91 0.728 0.438 0.768- 50 1.46 74 2.37 38 2.47 86 2.47 103 2.93 55 2.93 58 2.96
92 0.916 0.584 0.255- 21 2.71 33 2.71 93 2.71 105 2.71 13 2.71 25 2.71 85 2.71 97 2.71
93 0.749 0.418 0.309- 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 35 2.71 95 2.71 107 2.71 19 2.80
95 0.749 0.418 0.636- 94 2.71 58 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 33 2.71 93 2.71 105 2.71 17 2.71 29 2.71 89 2.71 101 2.71
97 0.749 0.751 0.200- 92 2.71 104 2.71 56 2.71 68 2.71
98 0.926 0.910 0.796- 31 2.45 7 2.49 79 2.73 103 3.02 106 3.04 86 3.09
99 0.749 0.751 0.527- 90 2.71 102 2.71 54 2.71 66 2.71 100 2.71 88 2.71 64 2.71 52 2.71
100 0.916 0.918 0.472- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.749 0.751 0.418- 88 2.71 100 2.71 52 2.71 64 2.71 96 2.71 108 2.71 60 2.71 72 2.71
102 0.916 0.918 0.581- 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 35 2.71 83 2.71 107 2.71
103 0.687 0.743 0.751- 67 2.46 58 2.51 70 2.60 62 2.69 91 2.93 98 3.02 86 3.06 79 3.12
104 0.916 0.918 0.255- 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 25 2.71 73 2.71 97 2.71
105 0.749 0.751 0.309- 96 2.71 108 2.71 60 2.71 72 2.71 104 2.71 92 2.71 68 2.71 56 2.71
106 0.916 0.918 0.690- 11 2.71 35 2.71 83 2.71 107 2.71 79 2.93 7 2.95 31 3.02 98 3.04
107 0.749 0.751 0.636- 94 2.71 106 2.71 58 2.71 70 2.71 102 2.71 90 2.71 66 2.71 54 2.71
108 0.916 0.918 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.426 0.738 0.844- 26 1.84 14 2.51 62 2.54 67 2.74
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 9.3966600000
C/A-ratio = 3.0642057923
Lattice vectors:
A1 = ( 9.3966600000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.3966600000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 28.7933000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2542.3683
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
position of ions in fractional coordinates (direct lattice)
0.082280690 0.084371910 0.200377150
0.256552850 0.241573920 0.795304140
0.082280690 0.084371910 0.526729400
0.248947360 0.251038580 0.472337980
0.082280690 0.084371910 0.417946570
0.248947360 0.251038580 0.581120810
0.114031270 0.052479210 0.755921490
0.248947360 0.251038580 0.254771690
0.082280690 0.084371910 0.309163740
0.248947360 0.251038580 0.689903640
0.082280690 0.084371910 0.635512230
0.248947360 0.251038580 0.363555150
0.082280690 0.417705250 0.200377150
0.226932210 0.614572740 0.802434600
0.082280690 0.417705250 0.526729400
0.248947360 0.584371910 0.472337980
0.082280690 0.417705250 0.417946570
0.248947360 0.584371910 0.581120810
0.094367130 0.442184030 0.752549690
0.248947360 0.584371910 0.254771690
0.082280690 0.417705250 0.309163740
0.248947360 0.584371910 0.689903640
0.082280690 0.417705250 0.635512230
0.248947360 0.584371910 0.363555150
0.082280690 0.751038580 0.200377150
0.301584300 0.864650990 0.817422120
0.082280690 0.751038580 0.526729400
0.248947360 0.917705250 0.472337980
0.082280690 0.751038580 0.417946570
0.248947360 0.917705250 0.581120810
0.110212180 0.766920240 0.757462590
0.248947360 0.917705250 0.254771690
0.082280690 0.751038580 0.309163740
0.248947360 0.917705250 0.689903640
0.082280690 0.751038580 0.635512230
0.248947360 0.917705250 0.363555150
0.415614030 0.084371910 0.200377150
0.584325030 0.251338810 0.805402270
0.415614030 0.084371910 0.526729400
0.582280690 0.251038580 0.472337980
0.415614030 0.084371910 0.417946570
0.582280690 0.251038580 0.581120810
0.399166980 0.056675250 0.757628020
0.582280690 0.251038580 0.254771690
0.415614030 0.084371910 0.309163740
0.582280690 0.251038580 0.689903640
0.415614030 0.084371910 0.635512230
0.582280690 0.251038580 0.363555150
0.415614030 0.417705250 0.200377150
0.776213190 0.390296730 0.813258830
0.415614030 0.417705250 0.526729400
0.582280690 0.584371910 0.472337980
0.415614030 0.417705250 0.417946570
0.582280690 0.584371910 0.581120810
0.422926280 0.479446060 0.751053130
0.582280690 0.584371910 0.254771690
0.415614030 0.417705250 0.309163740
0.582280690 0.584371910 0.689903640
0.415614030 0.417705250 0.635512230
0.582280690 0.584371910 0.363555150
0.415614030 0.751038580 0.200377150
0.552301890 0.939907470 0.802260650
0.415614030 0.751038580 0.526729400
0.582280690 0.917705250 0.472337980
0.415614030 0.751038580 0.417946570
0.582280690 0.917705250 0.581120810
0.426264390 0.739801180 0.748897750
0.582280690 0.917705250 0.254771690
0.415614030 0.751038580 0.309163740
0.582280690 0.917705250 0.689903640
0.415614030 0.751038580 0.635512230
0.582280690 0.917705250 0.363555150
0.748947360 0.084371910 0.200377150
0.894529910 0.271778810 0.796740960
0.748947360 0.084371910 0.526729400
0.915614030 0.251038580 0.472337980
0.748947360 0.084371910 0.417946570
0.915614030 0.251038580 0.581120810
0.725092460 0.072806490 0.752453810
0.915614030 0.251038580 0.254771690
0.748947360 0.084371910 0.309163740
0.915614030 0.251038580 0.689903640
0.748947360 0.084371910 0.635512230
0.915614030 0.251038580 0.363555150
0.748947360 0.417705250 0.200377150
0.915627260 0.582380550 0.805410640
0.748947360 0.417705250 0.526729400
0.915614030 0.584371910 0.472337980
0.748947360 0.417705250 0.417946570
0.915614030 0.584371910 0.581120810
0.728211200 0.438390360 0.767550640
0.915614030 0.584371910 0.254771690
0.748947360 0.417705250 0.309163740
0.915614030 0.584371910 0.689903640
0.748947360 0.417705250 0.635512230
0.915614030 0.584371910 0.363555150
0.748947360 0.751038580 0.200377150
0.926024610 0.910138950 0.795519140
0.748947360 0.751038580 0.526729400
0.915614030 0.917705250 0.472337980
0.748947360 0.751038580 0.417946570
0.915614030 0.917705250 0.581120810
0.687454240 0.743159870 0.750931210
0.915614030 0.917705250 0.254771690
0.748947360 0.751038580 0.309163740
0.915614030 0.917705250 0.689903640
0.748947360 0.751038580 0.635512230
0.915614030 0.917705250 0.363555150
0.426054210 0.737841880 0.844137970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.053210 0.000000 0.000000 1.000000
0.000000 0.053210 0.000000 1.000000
0.053210 0.053210 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 916
number of dos NEDOS = 301 number of ions NIONS = 109
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 145152
max r-space proj IRMAX = 1268 max aug-charges IRDMAX= 2749
dimension x,y,z NGX = 36 NGY = 36 NGZ = 112
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 224
support grid NGXF= 72 NGYF= 72 NGZF= 224
ions per type = 108 1
NGX,Y,Z is equivalent to a cutoff of 6.37, 6.37, 6.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.74, 12.74, 12.93 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 242.7 eV 17.84 Ry 4.22 a.u. 11.94 11.94 36.57*2*pi/ulx,y,z
ENINI = 242.7 initial cutoff
ENAUG = 446.0 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.202E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 95.94118.71
Ionic Valenz
ZVAL = 14.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.41
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1526.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.27E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.32 157.40
Fermi-wavevector in a.u.,A,eV,Ry = 1.380957 2.609631 25.946888 1.907043
Thomas-Fermi vector in A = 2.505786
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 153
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
direct lattice vectors reciprocal lattice vectors
9.396660000 0.000000000 0.000000000 0.106420792 0.000000000 0.000000000
0.000000000 9.396660000 0.000000000 0.000000000 0.106420792 0.000000000
0.000000000 0.000000000 28.793300000 0.000000000 0.000000000 0.034730302
length of vectors
9.396660000 9.396660000 28.793300000 0.106420792 0.106420792 0.034730302
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05321040 0.00000000 0.00000000 0.250
0.00000000 0.05321040 0.00000000 0.250
0.05321040 0.05321040 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08228069 0.08437191 0.20037715
0.25655285 0.24157392 0.79530414
0.08228069 0.08437191 0.52672940
0.24894736 0.25103858 0.47233798
0.08228069 0.08437191 0.41794657
0.24894736 0.25103858 0.58112081
0.11403127 0.05247921 0.75592149
0.24894736 0.25103858 0.25477169
0.08228069 0.08437191 0.30916374
0.24894736 0.25103858 0.68990364
0.08228069 0.08437191 0.63551223
0.24894736 0.25103858 0.36355515
0.08228069 0.41770525 0.20037715
0.22693221 0.61457274 0.80243460
0.08228069 0.41770525 0.52672940
0.24894736 0.58437191 0.47233798
0.08228069 0.41770525 0.41794657
0.24894736 0.58437191 0.58112081
0.09436713 0.44218403 0.75254969
0.24894736 0.58437191 0.25477169
0.08228069 0.41770525 0.30916374
0.24894736 0.58437191 0.68990364
0.08228069 0.41770525 0.63551223
0.24894736 0.58437191 0.36355515
0.08228069 0.75103858 0.20037715
0.30158430 0.86465099 0.81742212
0.08228069 0.75103858 0.52672940
0.24894736 0.91770525 0.47233798
0.08228069 0.75103858 0.41794657
0.24894736 0.91770525 0.58112081
0.11021218 0.76692024 0.75746259
0.24894736 0.91770525 0.25477169
0.08228069 0.75103858 0.30916374
0.24894736 0.91770525 0.68990364
0.08228069 0.75103858 0.63551223
0.24894736 0.91770525 0.36355515
0.41561403 0.08437191 0.20037715
0.58432503 0.25133881 0.80540227
0.41561403 0.08437191 0.52672940
0.58228069 0.25103858 0.47233798
0.41561403 0.08437191 0.41794657
0.58228069 0.25103858 0.58112081
0.39916698 0.05667525 0.75762802
0.58228069 0.25103858 0.25477169
0.41561403 0.08437191 0.30916374
0.58228069 0.25103858 0.68990364
0.41561403 0.08437191 0.63551223
0.58228069 0.25103858 0.36355515
0.41561403 0.41770525 0.20037715
0.77621319 0.39029673 0.81325883
0.41561403 0.41770525 0.52672940
0.58228069 0.58437191 0.47233798
0.41561403 0.41770525 0.41794657
0.58228069 0.58437191 0.58112081
0.42292628 0.47944606 0.75105313
0.58228069 0.58437191 0.25477169
0.41561403 0.41770525 0.30916374
0.58228069 0.58437191 0.68990364
0.41561403 0.41770525 0.63551223
0.58228069 0.58437191 0.36355515
0.41561403 0.75103858 0.20037715
0.55230189 0.93990747 0.80226065
0.41561403 0.75103858 0.52672940
0.58228069 0.91770525 0.47233798
0.41561403 0.75103858 0.41794657
0.58228069 0.91770525 0.58112081
0.42626439 0.73980118 0.74889775
0.58228069 0.91770525 0.25477169
0.41561403 0.75103858 0.30916374
0.58228069 0.91770525 0.68990364
0.41561403 0.75103858 0.63551223
0.58228069 0.91770525 0.36355515
0.74894736 0.08437191 0.20037715
0.89452991 0.27177881 0.79674096
0.74894736 0.08437191 0.52672940
0.91561403 0.25103858 0.47233798
0.74894736 0.08437191 0.41794657
0.91561403 0.25103858 0.58112081
0.72509246 0.07280649 0.75245381
0.91561403 0.25103858 0.25477169
0.74894736 0.08437191 0.30916374
0.91561403 0.25103858 0.68990364
0.74894736 0.08437191 0.63551223
0.91561403 0.25103858 0.36355515
0.74894736 0.41770525 0.20037715
0.91562726 0.58238055 0.80541064
0.74894736 0.41770525 0.52672940
0.91561403 0.58437191 0.47233798
0.74894736 0.41770525 0.41794657
0.91561403 0.58437191 0.58112081
0.72821120 0.43839036 0.76755064
0.91561403 0.58437191 0.25477169
0.74894736 0.41770525 0.30916374
0.91561403 0.58437191 0.68990364
0.74894736 0.41770525 0.63551223
0.91561403 0.58437191 0.36355515
0.74894736 0.75103858 0.20037715
0.92602461 0.91013895 0.79551914
0.74894736 0.75103858 0.52672940
0.91561403 0.91770525 0.47233798
0.74894736 0.75103858 0.41794657
0.91561403 0.91770525 0.58112081
0.68745424 0.74315987 0.75093121
0.91561403 0.91770525 0.25477169
0.74894736 0.75103858 0.30916374
0.91561403 0.91770525 0.68990364
0.74894736 0.75103858 0.63551223
0.91561403 0.91770525 0.36355515
0.42605421 0.73784188 0.84413797
position of ions in cartesian coordinates (Angst):
0.77316367 0.79281415 5.76951939
2.41073990 2.26998799 22.89943069
0.77316367 0.79281415 15.16627763
2.33927370 2.35892418 13.60016916
0.77316367 0.79281415 12.03406097
2.33927370 2.35892418 16.73238582
1.07151307 0.49312929 21.76547424
2.33927370 2.35892418 7.33571770
0.77316367 0.79281415 8.90184431
2.33927370 2.35892418 19.86460248
0.77316367 0.79281415 18.29849429
2.33927370 2.35892418 10.46795250
0.77316367 3.92503421 5.76951939
2.13240482 5.77493108 23.10474017
0.77316367 3.92503421 15.16627763
2.33927370 5.49114415 13.60016916
0.77316367 3.92503421 12.03406097
2.33927370 5.49114415 16.73238582
0.88673584 4.15505299 21.66838899
2.33927370 5.49114415 7.33571770
0.77316367 3.92503421 8.90184431
2.33927370 5.49114415 19.86460248
0.77316367 3.92503421 18.29849429
2.33927370 5.49114415 10.46795250
0.77316367 7.05725418 5.76951939
2.83388513 8.12483137 23.53628033
0.77316367 7.05725418 15.16627763
2.33927370 8.62336421 13.60016916
0.77316367 7.05725418 12.03406097
2.33927370 8.62336421 16.73238582
1.03562638 7.20648874 21.80984759
2.33927370 8.62336421 7.33571770
0.77316367 7.05725418 8.90184431
2.33927370 8.62336421 19.86460248
0.77316367 7.05725418 18.29849429
2.33927370 8.62336421 10.46795250
3.90538373 0.79281415 5.76951939
5.49070364 2.36174534 23.19018918
3.90538373 0.79281415 15.16627763
5.47149367 2.35892418 13.60016916
3.90538373 0.79281415 12.03406097
5.47149367 2.35892418 16.73238582
3.75083639 0.53255805 21.81461087
5.47149367 2.35892418 7.33571770
3.90538373 0.79281415 8.90184431
5.47149367 2.35892418 19.86460248
3.90538373 0.79281415 18.29849429
5.47149367 2.35892418 10.46795250
3.90538373 3.92503421 5.76951939
7.29381143 3.66748567 23.41640547
3.90538373 3.92503421 15.16627763
5.47149367 5.49114415 13.60016916
3.90538373 3.92503421 12.03406097
5.47149367 5.49114415 16.73238582
3.97409446 4.50519161 21.62529809
5.47149367 5.49114415 7.33571770
3.90538373 3.92503421 8.90184431
5.47149367 5.49114415 19.86460248
3.90538373 3.92503421 18.29849429
5.47149367 5.49114415 10.46795250
3.90538373 7.05725418 5.76951939
5.18979308 8.83199093 23.09973157
3.90538373 7.05725418 15.16627763
5.47149367 8.62336421 13.60016916
3.90538373 7.05725418 12.03406097
5.47149367 8.62336421 16.73238582
4.00546154 6.95166016 21.56323759
5.47149367 8.62336421 7.33571770
3.90538373 7.05725418 8.90184431
5.47149367 8.62336421 19.86460248
3.90538373 7.05725418 18.29849429
5.47149367 8.62336421 10.46795250
7.03760370 0.79281415 5.76951939
8.40559342 2.55381307 22.94080148
7.03760370 0.79281415 15.16627763
8.60371373 2.35892418 13.60016916
7.03760370 0.79281415 12.03406097
8.60371373 2.35892418 16.73238582
6.81344732 0.68413783 21.66562829
8.60371373 2.35892418 7.33571770
7.03760370 0.79281415 8.90184431
8.60371373 2.35892418 19.86460248
7.03760370 0.79281415 18.29849429
8.60371373 2.35892418 10.46795250
7.03760370 3.92503421 5.76951939
8.60383805 5.47243202 23.19043018
7.03760370 3.92503421 15.16627763
8.60371373 5.49114415 13.60016916
7.03760370 3.92503421 12.03406097
8.60371373 5.49114415 16.73238582
6.84275305 4.11940516 22.10031584
8.60371373 5.49114415 7.33571770
7.03760370 3.92503421 8.90184431
8.60371373 5.49114415 19.86460248
7.03760370 3.92503421 18.29849429
8.60371373 5.49114415 10.46795250
7.03760370 7.05725418 5.76951939
8.70153841 8.55226627 22.90562125
7.03760370 7.05725418 15.16627763
8.60371373 8.62336421 13.60016916
7.03760370 7.05725418 12.03406097
8.60371373 8.62336421 16.73238582
6.45977376 6.98322062 21.62178761
8.60371373 8.62336421 7.33571770
7.03760370 7.05725418 8.90184431
8.60371373 8.62336421 19.86460248
7.03760370 7.05725418 18.29849429
8.60371373 8.62336421 10.46795250
4.00348655 6.93324928 24.30551781
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 436011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22858. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1205
Maximum index for augmentation-charges 630 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0341: real time 0.0341
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4896: real time 0.4898
SETDIJ: cpu time 0.1063: real time 0.1063
EDDAV: cpu time 140.2895: real time 140.3800
DOS: cpu time 0.0056: real time 0.0056
--------------------------------------------
LOOP: cpu time 140.8952: real time 140.9858
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.1316730E+05 (-0.7084228E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -669225.16412339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.66637747
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.02475806
eigenvalues EBANDS = -12654.83115681
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13167.30449317 eV
energy without entropy = 13167.32925123 energy(sigma->0) = 13167.31274586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 123.1309: real time 123.1917
DOS: cpu time 0.0051: real time 0.0051
--------------------------------------------
LOOP: cpu time 123.1364: real time 123.1972
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1363872E+05 (-0.1314839E+05)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -669225.16412339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.66637747
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00483593
eigenvalues EBANDS = -26293.57046596
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.41489385 eV
energy without entropy = -471.41005792 energy(sigma->0) = -471.41328187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 140.8809: real time 140.9748
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 140.8847: real time 140.9785
eigenvalue-minimisations : 10032
total energy-change (2. order) :-0.6756165E+03 (-0.6423709E+03)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -669225.16412339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.66637747
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.14464977
eigenvalues EBANDS = -26969.04720032
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.03144205 eV
energy without entropy = -1146.88679228 energy(sigma->0) = -1146.98322546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 126.6060: real time 126.6691
DOS: cpu time 0.0036: real time 0.0036
--------------------------------------------
LOOP: cpu time 126.6099: real time 126.6731
eigenvalue-minimisations : 9128
total energy-change (2. order) :-0.2980431E+02 (-0.2861965E+02)
number of electron 1526.0000000 magnetization
augmentation part 1526.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -669225.16412339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.66637747
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21293955
eigenvalues EBANDS = -26998.78321731
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.83574881 eV
energy without entropy = -1176.62280926 energy(sigma->0) = -1176.76476896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 141.5461: real time 141.6020
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6857: real time 0.6930
MIXING: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 142.2428: real time 142.3061
eigenvalue-minimisations : 10096
total energy-change (2. order) :-0.1783653E+01 (-0.1747740E+01)
number of electron 1526.0003713 magnetization
augmentation part 256.2844618 magnetization
Broyden mixing:
rms(total) = 0.24762E+02 rms(broyden)= 0.24757E+02
rms(prec ) = 0.24976E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -669225.16412339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.66637747
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.19940210
eigenvalues EBANDS = -27000.58040769
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1178.61940174 eV
energy without entropy = -1178.41999964 energy(sigma->0) = -1178.55293437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1565: real time 0.1564
SETDIJ: cpu time 0.0633: real time 0.0633
EDDAV: cpu time 153.2621: real time 153.3189
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6665: real time 0.6722
MIXING: cpu time 0.0077: real time 0.0077
--------------------------------------------
LOOP: cpu time 154.1605: real time 154.2230
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.6130566E+03 (-0.2330180E+03)
number of electron 1526.0006592 magnetization
augmentation part 272.1129242 magnetization
Broyden mixing:
rms(total) = 0.21126E+02 rms(broyden)= 0.21120E+02
rms(prec ) = 0.36754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -670800.58724905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7182.20912833
PAW double counting = 181087.35609573 -179375.95794685
entropy T*S EENTRO = -0.01398439
eigenvalues EBANDS = -25710.27147342
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1791.67596881 eV
energy without entropy = -1791.66198441 energy(sigma->0) = -1791.67130734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1739: real time 0.1738
SETDIJ: cpu time 0.0713: real time 0.0713
EDDAV: cpu time 138.6841: real time 138.7482
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6181: real time 0.6239
MIXING: cpu time 0.0072: real time 0.0072
--------------------------------------------
LOOP: cpu time 139.5586: real time 139.6284
eigenvalue-minimisations : 9608
total energy-change (2. order) :-0.3442169E+04 (-0.5032513E+04)
number of electron 1526.0006409 magnetization
augmentation part 287.3233451 magnetization
Broyden mixing:
rms(total) = 0.29449E+02 rms(broyden)= 0.29446E+02
rms(prec ) = 0.60132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7364
1.3834 0.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -666537.39529547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7179.48728773
PAW double counting = 185806.10237383 -184108.39530097
entropy T*S EENTRO = 0.00732063
eigenvalues EBANDS = -33399.24099058
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5233.84514400 eV
energy without entropy = -5233.85246462 energy(sigma->0) = -5233.84758421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1636: real time 0.1636
SETDIJ: cpu time 0.0667: real time 0.0666
EDDAV: cpu time 145.7803: real time 145.8282
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6548: real time 0.6658
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 146.6833: real time 146.7423
eigenvalue-minimisations : 9896
total energy-change (2. order) : 0.4163784E+03 (-0.1766044E+04)
number of electron 1526.0007710 magnetization
augmentation part 295.3125710 magnetization
Broyden mixing:
rms(total) = 0.34331E+02 rms(broyden)= 0.34329E+02
rms(prec ) = 0.52482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.6228 0.1104 0.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -661207.40711538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.83272713
PAW double counting = 202719.20224601 -201028.17906266
entropy T*S EENTRO = -0.01749266
eigenvalues EBANDS = -38310.48751529
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4817.46675201 eV
energy without entropy = -4817.44925935 energy(sigma->0) = -4817.46092112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2504: real time 0.2503
SETDIJ: cpu time 0.1015: real time 0.1015
EDDAV: cpu time 150.7034: real time 150.7766
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.6597: real time 0.6668
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 151.7327: real time 151.8128
eigenvalue-minimisations : 9832
total energy-change (2. order) : 0.2930190E+04 (-0.4378178E+03)
number of electron 1526.0005697 magnetization
augmentation part 282.0383358 magnetization
Broyden mixing:
rms(total) = 0.15648E+02 rms(broyden)= 0.15639E+02
rms(prec ) = 0.27977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
2.1348 0.3911 0.1743 0.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -665911.18916562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7191.73801686
PAW double counting = 219782.64071374 -218081.33469266
entropy T*S EENTRO = -0.12212745
eigenvalues EBANDS = -30694.59876519
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1887.27655948 eV
energy without entropy = -1887.15443203 energy(sigma->0) = -1887.23585033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2072: real time 0.2072
SETDIJ: cpu time 0.0737: real time 0.0737
EDDAV: cpu time 150.6659: real time 150.7164
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6790: real time 0.6851
MIXING: cpu time 0.0123: real time 0.0123
--------------------------------------------
LOOP: cpu time 151.6436: real time 151.7002
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.5935561E+03 (-0.3619572E+03)
number of electron 1526.0005976 magnetization
augmentation part 276.2289206 magnetization
Broyden mixing:
rms(total) = 0.12316E+02 rms(broyden)= 0.12307E+02
rms(prec ) = 0.19782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.2780 0.4714 0.0917 0.2527 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667628.26672505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.98823184
PAW double counting = 231382.49114179 -229692.43871024
entropy T*S EENTRO = 0.05485411
eigenvalues EBANDS = -28371.13872547
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1293.72047217 eV
energy without entropy = -1293.77532628 energy(sigma->0) = -1293.73875688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2472: real time 0.2471
SETDIJ: cpu time 0.2889: real time 0.2888
EDDAV: cpu time 152.3803: real time 152.4351
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6829: real time 0.6919
MIXING: cpu time 0.0135: real time 0.0135
--------------------------------------------
LOOP: cpu time 153.6181: real time 153.6818
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.1801761E+03 (-0.2053764E+03)
number of electron 1526.0004019 magnetization
augmentation part 266.4764759 magnetization
Broyden mixing:
rms(total) = 0.72650E+01 rms(broyden)= 0.72527E+01
rms(prec ) = 0.98832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.2607 0.4148 0.4148 0.0917 0.1727 0.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668977.78027589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.07222712
PAW double counting = 234226.76670595 -232557.85879597
entropy T*S EENTRO = -0.00450172
eigenvalues EBANDS = -26813.32918315
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1113.54436283 eV
energy without entropy = -1113.53986111 energy(sigma->0) = -1113.54286226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2283: real time 0.2282
SETDIJ: cpu time 0.0864: real time 0.0864
EDDAV: cpu time 152.9891: real time 153.0472
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6636: real time 0.6718
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 153.9902: real time 154.0564
eigenvalue-minimisations : 10152
total energy-change (2. order) :-0.5246401E+01 (-0.5715336E+02)
number of electron 1526.0003967 magnetization
augmentation part 267.1559844 magnetization
Broyden mixing:
rms(total) = 0.66202E+01 rms(broyden)= 0.66161E+01
rms(prec ) = 0.76505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
2.1520 0.4841 0.4841 0.0917 0.2461 0.2461 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667853.95690221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7175.95054053
PAW double counting = 231617.16466219 -229971.35800773
entropy T*S EENTRO = -0.12993776
eigenvalues EBANDS = -27912.05057960
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1118.79076374 eV
energy without entropy = -1118.66082597 energy(sigma->0) = -1118.74745115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4235: real time 0.4233
SETDIJ: cpu time 0.0718: real time 0.0719
EDDAV: cpu time 150.0835: real time 150.1559
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7078: real time 0.7399
MIXING: cpu time 0.0124: real time 0.0124
--------------------------------------------
LOOP: cpu time 151.3050: real time 151.4094
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.8185111E+01 (-0.9529915E+01)
number of electron 1526.0003965 magnetization
augmentation part 267.9890815 magnetization
Broyden mixing:
rms(total) = 0.66131E+01 rms(broyden)= 0.66119E+01
rms(prec ) = 0.78330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
2.1176 0.5165 0.5165 0.2510 0.2510 0.0916 0.1654 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667951.36111711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7171.60439579
PAW double counting = 228303.57752743 -226669.15909416
entropy T*S EENTRO = -0.06385448
eigenvalues EBANDS = -27790.79297091
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.60565260 eV
energy without entropy = -1110.54179812 energy(sigma->0) = -1110.58436777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1954: real time 0.1955
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 135.3613: real time 135.4355
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6117: real time 0.6196
MIXING: cpu time 0.0112: real time 0.0112
--------------------------------------------
LOOP: cpu time 136.2605: real time 136.3426
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.3525564E+01 (-0.1165705E+01)
number of electron 1526.0003986 magnetization
augmentation part 268.4464254 magnetization
Broyden mixing:
rms(total) = 0.62492E+01 rms(broyden)= 0.62492E+01
rms(prec ) = 0.72748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5027
2.1248 0.5566 0.5566 0.2898 0.2789 0.2789 0.0917 0.1768 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667942.16698726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.82739443
PAW double counting = 226161.82748432 -224534.64307879
entropy T*S EENTRO = -0.12042213
eigenvalues EBANDS = -27786.39394036
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1107.08008895 eV
energy without entropy = -1106.95966682 energy(sigma->0) = -1107.03994824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1651: real time 0.1652
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 140.5681: real time 140.6251
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6960: real time 0.7036
MIXING: cpu time 0.0312: real time 0.0312
--------------------------------------------
LOOP: cpu time 141.5308: real time 141.5956
eigenvalue-minimisations : 9968
total energy-change (2. order) :-0.3510241E+01 (-0.1770597E+00)
number of electron 1526.0003986 magnetization
augmentation part 268.4120815 magnetization
Broyden mixing:
rms(total) = 0.64956E+01 rms(broyden)= 0.64956E+01
rms(prec ) = 0.77791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
2.1246 0.5555 0.5555 0.2631 0.2792 0.2792 0.0917 0.1782 0.1695 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667931.61253557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.91776435
PAW double counting = 227225.87196795 -225595.46318354
entropy T*S EENTRO = -0.12161293
eigenvalues EBANDS = -27804.77219129
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.59033020 eV
energy without entropy = -1110.46871727 energy(sigma->0) = -1110.54979256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2972: real time 0.2972
SETDIJ: cpu time 0.0696: real time 0.0695
EDDAV: cpu time 131.5057: real time 131.5773
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.0472: real time 1.0607
MIXING: cpu time 0.0500: real time 0.0500
--------------------------------------------
LOOP: cpu time 132.9760: real time 133.0611
eigenvalue-minimisations : 8856
total energy-change (2. order) : 0.1572774E-01 (-0.1245818E-01)
number of electron 1526.0003986 magnetization
augmentation part 268.4004680 magnetization
Broyden mixing:
rms(total) = 0.65018E+01 rms(broyden)= 0.65018E+01
rms(prec ) = 0.77757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4215
2.1247 0.5559 0.5559 0.2755 0.2797 0.2797 0.0917 0.1796 0.1690 0.0626
0.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667931.76184635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.95179899
PAW double counting = 227266.72186166 -225636.18730297
entropy T*S EENTRO = -0.12215256
eigenvalues EBANDS = -27804.76642207
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.57460246 eV
energy without entropy = -1110.45244990 energy(sigma->0) = -1110.53388494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.1952: real time 0.1953
SETDIJ: cpu time 0.0733: real time 0.0733
EDDAV: cpu time 145.5683: real time 145.6554
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.7247: real time 0.7305
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 146.5830: real time 146.6758
eigenvalue-minimisations : 9824
total energy-change (2. order) : 0.3205156E+00 (-0.7888599E-02)
number of electron 1526.0003996 magnetization
augmentation part 268.3945467 magnetization
Broyden mixing:
rms(total) = 0.64846E+01 rms(broyden)= 0.64846E+01
rms(prec ) = 0.77403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5172
2.1112 0.5852 0.5194 0.5194 0.5676 0.5676 0.3042 0.3042 0.0917 0.2694
0.1673 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667942.39922038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.91742550
PAW double counting = 227203.07484294 -225572.68263669
entropy T*S EENTRO = -0.12518145
eigenvalues EBANDS = -27793.62877762
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1110.25408686 eV
energy without entropy = -1110.12890541 energy(sigma->0) = -1110.21235971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1939: real time 0.1938
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 143.5981: real time 143.6760
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.6788: real time 0.6857
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 144.5692: real time 144.6540
eigenvalue-minimisations : 9544
total energy-change (2. order) :-0.3434168E+01 (-0.2509449E+00)
number of electron 1526.0004036 magnetization
augmentation part 268.6151497 magnetization
Broyden mixing:
rms(total) = 0.64562E+01 rms(broyden)= 0.64561E+01
rms(prec ) = 0.82321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
2.1240 0.7134 0.6931 0.6931 0.5825 0.5825 0.3136 0.3136 0.0917 0.1671
0.1905 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667977.60600475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.63151664
PAW double counting = 226372.47055153 -224745.53534872
entropy T*S EENTRO = -0.08103812
eigenvalues EBANDS = -27757.15739224
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1113.68825483 eV
energy without entropy = -1113.60721671 energy(sigma->0) = -1113.66124212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1952: real time 0.1952
SETDIJ: cpu time 0.1124: real time 0.1124
EDDAV: cpu time 137.9760: real time 138.0301
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6514: real time 0.6609
MIXING: cpu time 0.0162: real time 0.0162
--------------------------------------------
LOOP: cpu time 138.9559: real time 139.0194
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.3215345E+00 (-0.1316502E+00)
number of electron 1526.0004045 magnetization
augmentation part 268.8768038 magnetization
Broyden mixing:
rms(total) = 0.64335E+01 rms(broyden)= 0.64335E+01
rms(prec ) = 0.82494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
2.1074 0.8187 0.8933 0.8933 0.5858 0.5858 0.0917 0.3195 0.3195 0.2890
0.2890 0.2762 0.1672 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667990.98653762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7167.19980882
PAW double counting = 225815.58808541 -224192.49816372
entropy T*S EENTRO = -0.07473853
eigenvalues EBANDS = -27738.82770451
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1114.00978930 eV
energy without entropy = -1113.93505077 energy(sigma->0) = -1113.98487646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1834: real time 0.1833
SETDIJ: cpu time 0.0785: real time 0.0785
EDDAV: cpu time 130.5711: real time 130.6377
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6736: real time 0.6803
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 131.5306: real time 131.6039
eigenvalue-minimisations : 8624
total energy-change (2. order) :-0.5068386E+00 (-0.2675511E+00)
number of electron 1526.0004079 magnetization
augmentation part 269.2981948 magnetization
Broyden mixing:
rms(total) = 0.63564E+01 rms(broyden)= 0.63564E+01
rms(prec ) = 0.84207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.1278 0.7840 0.7840 0.7446 0.7446 0.5880 0.5880 0.3383 0.3383 0.0917
0.2967 0.2967 0.2746 0.1672 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668000.66821610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.35319809
PAW double counting = 223713.81132884 -222098.36982446
entropy T*S EENTRO = -0.04522140
eigenvalues EBANDS = -27719.18735369
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1114.51662789 eV
energy without entropy = -1114.47140648 energy(sigma->0) = -1114.50155409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2116: real time 0.2116
SETDIJ: cpu time 0.3866: real time 0.3865
EDDAV: cpu time 127.6388: real time 127.6899
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.7341: real time 0.7403
MIXING: cpu time 0.0178: real time 0.0178
--------------------------------------------
LOOP: cpu time 128.9960: real time 129.0532
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.6045819E+00 (-0.1634070E+00)
number of electron 1526.0004066 magnetization
augmentation part 269.0308936 magnetization
Broyden mixing:
rms(total) = 0.64380E+01 rms(broyden)= 0.64380E+01
rms(prec ) = 0.84581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5731
2.1252 0.9172 0.8900 0.8900 0.5924 0.5924 0.5763 0.5763 0.0917 0.3321
0.3321 0.3081 0.3081 0.1672 0.1961 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667971.19131682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.60841319
PAW double counting = 225510.65850072 -223889.40036241
entropy T*S EENTRO = -0.05583961
eigenvalues EBANDS = -27757.33006567
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1115.12120976 eV
energy without entropy = -1115.06537015 energy(sigma->0) = -1115.10259655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1853: real time 0.1853
SETDIJ: cpu time 0.2483: real time 0.2483
EDDAV: cpu time 132.5681: real time 132.6207
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.6617: real time 0.6685
MIXING: cpu time 0.0204: real time 0.0204
--------------------------------------------
LOOP: cpu time 133.6912: real time 133.7506
eigenvalue-minimisations : 8672
total energy-change (2. order) :-0.2686838E+01 (-0.2359969E+00)
number of electron 1526.0004088 magnetization
augmentation part 269.3506084 magnetization
Broyden mixing:
rms(total) = 0.64718E+01 rms(broyden)= 0.64718E+01
rms(prec ) = 0.88278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.1322 1.3987 1.3987 1.0947 0.7598 0.7598 0.5780 0.5780 0.0917 0.3743
0.3743 0.3201 0.3201 0.1672 0.1958 0.2709 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667949.22786048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.47992126
PAW double counting = 223873.81829345 -222257.85123394
entropy T*S EENTRO = 0.01793058
eigenvalues EBANDS = -27774.63455903
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.80804732 eV
energy without entropy = -1117.82597790 energy(sigma->0) = -1117.81402418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2015: real time 0.2014
SETDIJ: cpu time 0.0756: real time 0.0756
EDDAV: cpu time 135.5565: real time 135.6784
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7435: real time 0.7532
MIXING: cpu time 0.0698: real time 0.0698
--------------------------------------------
LOOP: cpu time 136.6527: real time 136.7843
eigenvalue-minimisations : 8360
total energy-change (2. order) : 0.1911489E+00 (-0.6918716E+00)
number of electron 1526.0004095 magnetization
augmentation part 269.6798250 magnetization
Broyden mixing:
rms(total) = 0.74068E+01 rms(broyden)= 0.74068E+01
rms(prec ) = 0.94001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.1425 1.9831 1.9831 1.2015 0.8910 0.8910 0.5961 0.5961 0.4403 0.4403
0.0917 0.3176 0.3176 0.1672 0.1959 0.3005 0.2848 0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667999.97326122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.47437299
PAW double counting = 222121.90094264 -220512.83179558
entropy T*S EENTRO = 0.00314346
eigenvalues EBANDS = -27713.77976156
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1117.61689843 eV
energy without entropy = -1117.62004189 energy(sigma->0) = -1117.61794625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.3795: real time 0.3797
SETDIJ: cpu time 0.0771: real time 0.0771
EDDAV: cpu time 138.1724: real time 138.2716
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 1.0069: real time 1.0155
MIXING: cpu time 0.0241: real time 0.0241
--------------------------------------------
LOOP: cpu time 139.6686: real time 139.7765
eigenvalue-minimisations : 8504
total energy-change (2. order) :-0.2606944E+02 (-0.3527919E+01)
number of electron 1526.0004148 magnetization
augmentation part 269.9909480 magnetization
Broyden mixing:
rms(total) = 0.12451E+02 rms(broyden)= 0.12451E+02
rms(prec ) = 0.14335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
2.2947 2.2947 2.1402 1.2515 0.9124 0.9124 0.6192 0.6192 0.4960 0.4960
0.0917 0.3201 0.3201 0.3298 0.3298 0.1672 0.1959 0.2620 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667939.36949207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.73312213
PAW double counting = 222850.27757522 -221240.17260819
entropy T*S EENTRO = -0.05376649
eigenvalues EBANDS = -27800.69063214
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143.68634071 eV
energy without entropy = -1143.63257422 energy(sigma->0) = -1143.66841855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2371: real time 0.2370
SETDIJ: cpu time 0.0798: real time 0.0798
EDDAV: cpu time 141.9716: real time 142.0215
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.7206: real time 0.7256
MIXING: cpu time 0.0255: real time 0.0255
--------------------------------------------
LOOP: cpu time 143.0398: real time 143.0945
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.3256442E+02 (-0.2263404E+01)
number of electron 1526.0004144 magnetization
augmentation part 269.8709659 magnetization
Broyden mixing:
rms(total) = 0.16960E+02 rms(broyden)= 0.16960E+02
rms(prec ) = 0.18886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.3068 2.3068 2.1444 1.2575 0.9094 0.9094 0.6160 0.6160 0.4927 0.4927
0.0917 0.3202 0.3202 0.3267 0.3267 0.1672 0.1959 0.2641 0.2317 0.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667812.31837640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.43509869
PAW double counting = 227634.95963622 -226009.69763810
entropy T*S EENTRO = -0.13413691
eigenvalues EBANDS = -27980.08480429
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.25075996 eV
energy without entropy = -1176.11662305 energy(sigma->0) = -1176.20604766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3654: real time 0.3653
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 149.5663: real time 149.6626
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6746: real time 0.6832
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 150.7246: real time 150.8294
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.4950103E+00 (-0.1214788E+00)
number of electron 1526.0004137 magnetization
augmentation part 269.8818521 magnetization
Broyden mixing:
rms(total) = 0.16818E+02 rms(broyden)= 0.16818E+02
rms(prec ) = 0.18757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.2823 2.2823 2.1192 1.2344 0.9198 0.9198 0.6370 0.6370 0.5156 0.5156
0.3123 0.0917 0.3210 0.3210 0.3354 0.3354 0.1672 0.1959 0.2648 0.2272
0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667816.11315467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.15512348
PAW double counting = 227349.44171330 -225725.02759806
entropy T*S EENTRO = -0.13686572
eigenvalues EBANDS = -27974.66442879
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1175.75574962 eV
energy without entropy = -1175.61888390 energy(sigma->0) = -1175.71012771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1948: real time 0.1948
SETDIJ: cpu time 0.0819: real time 0.0818
EDDAV: cpu time 139.0670: real time 139.1235
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6827: real time 0.6895
MIXING: cpu time 0.0284: real time 0.0284
--------------------------------------------
LOOP: cpu time 140.0595: real time 140.1228
eigenvalue-minimisations : 8920
total energy-change (2. order) : 0.1751517E+01 (-0.2601305E+00)
number of electron 1526.0004141 magnetization
augmentation part 270.3704340 magnetization
Broyden mixing:
rms(total) = 0.17340E+02 rms(broyden)= 0.17340E+02
rms(prec ) = 0.19159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7188
2.2284 2.2284 2.1232 1.0485 1.0485 0.9239 0.9239 0.6585 0.6585 0.5282
0.5282 0.0917 0.3679 0.3679 0.3208 0.3208 0.1672 0.1959 0.2847 0.2847
0.2597 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -667884.67717451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.90319356
PAW double counting = 224364.17288815 -222749.70132505
entropy T*S EENTRO = -0.19138928
eigenvalues EBANDS = -27891.09988653
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1174.00423282 eV
energy without entropy = -1173.81284354 energy(sigma->0) = -1173.94043639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1927: real time 0.1927
SETDIJ: cpu time 0.0894: real time 0.0894
EDDAV: cpu time 140.3444: real time 140.3988
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7714: real time 0.7787
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 141.4310: real time 141.4926
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.2069510E+02 (-0.5717312E+00)
number of electron 1526.0004133 magnetization
augmentation part 270.4364988 magnetization
Broyden mixing:
rms(total) = 0.15507E+02 rms(broyden)= 0.15507E+02
rms(prec ) = 0.16949E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
2.2352 2.2352 2.0400 1.3964 1.3964 0.9736 0.9736 0.7845 0.7845 0.5609
0.5609 0.4337 0.4337 0.0917 0.3203 0.3203 0.1672 0.1959 0.3046 0.3046
0.2821 0.2594 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668014.36848892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.67132305
PAW double counting = 221222.02311640 -219617.88602686
entropy T*S EENTRO = -0.14278357
eigenvalues EBANDS = -27727.19573060
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1153.30912967 eV
energy without entropy = -1153.16634610 energy(sigma->0) = -1153.26153514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1990: real time 0.1990
SETDIJ: cpu time 0.1860: real time 0.1859
EDDAV: cpu time 139.9464: real time 140.0177
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6660: real time 0.6785
MIXING: cpu time 0.0270: real time 0.0270
--------------------------------------------
LOOP: cpu time 141.0292: real time 141.1129
eigenvalue-minimisations : 8928
total energy-change (2. order) : 0.3968309E+02 (-0.5195548E+01)
number of electron 1526.0004167 magnetization
augmentation part 271.9421732 magnetization
Broyden mixing:
rms(total) = 0.98639E+01 rms(broyden)= 0.98634E+01
rms(prec ) = 0.10667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.2901 2.2901 1.9837 1.4468 1.4468 1.0501 1.0501 0.7947 0.7947 0.5652
0.5652 0.4296 0.4296 0.0917 0.3662 0.3662 0.3204 0.3204 0.1672 0.1959
0.2927 0.2621 0.2621 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668409.05853826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7144.27652232
PAW double counting = 207297.48809240 -205740.38903803
entropy T*S EENTRO = 0.04570733
eigenvalues EBANDS = -27231.57824369
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1113.62603708 eV
energy without entropy = -1113.67174441 energy(sigma->0) = -1113.64127286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2073: real time 0.2072
SETDIJ: cpu time 0.0770: real time 0.0770
EDDAV: cpu time 150.0029: real time 150.0610
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.8463: real time 0.8561
MIXING: cpu time 0.0843: real time 0.0843
--------------------------------------------
LOOP: cpu time 151.2227: real time 151.2906
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.6728548E+01 (-0.6244316E+00)
number of electron 1526.0004169 magnetization
augmentation part 272.3492545 magnetization
Broyden mixing:
rms(total) = 0.90951E+01 rms(broyden)= 0.90951E+01
rms(prec ) = 0.96615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
2.2673 2.2673 1.8573 1.4986 1.4986 1.1553 1.1553 0.7862 0.7862 0.6142
0.6142 0.5154 0.5154 0.0917 0.3992 0.3992 0.3200 0.3200 0.1672 0.1959
0.2925 0.2925 0.2673 0.2597 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668440.51089497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7141.58397262
PAW double counting = 204478.26303558 -202930.13965473
entropy T*S EENTRO = 0.03861970
eigenvalues EBANDS = -27181.72202765
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1106.89748861 eV
energy without entropy = -1106.93610832 energy(sigma->0) = -1106.91036185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2071: real time 0.2071
SETDIJ: cpu time 0.0740: real time 0.0740
EDDAV: cpu time 138.5966: real time 138.6483
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6774: real time 0.6857
MIXING: cpu time 0.0335: real time 0.0335
--------------------------------------------
LOOP: cpu time 139.5944: real time 139.6543
eigenvalue-minimisations : 8840
total energy-change (2. order) : 0.8313611E+01 (-0.5157127E+00)
number of electron 1526.0004134 magnetization
augmentation part 272.3753470 magnetization
Broyden mixing:
rms(total) = 0.73808E+01 rms(broyden)= 0.73807E+01
rms(prec ) = 0.76180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.9594 1.9594 1.8831 1.8831 1.5396 1.5396 1.0200 0.8408 0.8408 0.7875
0.7875 0.5561 0.5561 0.0917 0.4313 0.4313 0.3202 0.3202 0.1672 0.1959
0.3441 0.3098 0.3098 0.2619 0.2619 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668548.54945986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.25261444
PAW double counting = 201438.54276352 -199899.17109386
entropy T*S EENTRO = 0.02882815
eigenvalues EBANDS = -27054.27699081
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1098.58387758 eV
energy without entropy = -1098.61270573 energy(sigma->0) = -1098.59348696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2028: real time 0.2029
SETDIJ: cpu time 0.0851: real time 0.0851
EDDAV: cpu time 134.3550: real time 134.4045
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7258: real time 0.7351
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 135.4091: real time 135.4680
eigenvalue-minimisations : 8552
total energy-change (2. order) : 0.4959695E+01 (-0.4186216E+00)
number of electron 1526.0004127 magnetization
augmentation part 272.7220526 magnetization
Broyden mixing:
rms(total) = 0.53223E+01 rms(broyden)= 0.53223E+01
rms(prec ) = 0.55193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
2.5711 2.5711 1.5621 1.5621 1.7728 1.7728 0.9357 0.9357 0.8607 0.8607
0.7560 0.5736 0.5736 0.4817 0.4817 0.0917 0.3937 0.3937 0.3202 0.3202
0.1672 0.1959 0.2928 0.2928 0.2614 0.2614 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668532.25991050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7136.43305135
PAW double counting = 198195.09244469 -196665.78699826
entropy T*S EENTRO = 0.00068418
eigenvalues EBANDS = -27052.69291444
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1093.62418214 eV
energy without entropy = -1093.62486632 energy(sigma->0) = -1093.62441020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2291: real time 0.2291
SETDIJ: cpu time 0.0920: real time 0.0920
EDDAV: cpu time 135.0952: real time 135.1793
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7234: real time 0.7309
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 136.1858: real time 136.2773
eigenvalue-minimisations : 8640
total energy-change (2. order) : 0.1814856E+01 (-0.1746795E+01)
number of electron 1526.0004201 magnetization
augmentation part 272.9989875 magnetization
Broyden mixing:
rms(total) = 0.24131E+01 rms(broyden)= 0.24127E+01
rms(prec ) = 0.28171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
2.4740 2.4740 1.8854 1.8854 1.5643 1.5643 0.9679 0.9679 0.9051 0.9051
0.8011 0.5815 0.5815 0.5062 0.5062 0.0917 0.3893 0.3893 0.3201 0.3201
0.1672 0.1959 0.2900 0.2900 0.2644 0.2644 0.2453 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668622.27149741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7132.50322220
PAW double counting = 194208.84861324 -192694.61888410
entropy T*S EENTRO = -0.00759102
eigenvalues EBANDS = -26941.85265016
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1091.80932642 eV
energy without entropy = -1091.80173539 energy(sigma->0) = -1091.80679608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2031: real time 0.2030
SETDIJ: cpu time 0.0811: real time 0.0810
EDDAV: cpu time 137.9240: real time 137.9910
DOS: cpu time 0.0090: real time 0.0090
CHARGE: cpu time 0.6930: real time 0.7043
MIXING: cpu time 0.0552: real time 0.0552
--------------------------------------------
LOOP: cpu time 138.9658: real time 139.0441
eigenvalue-minimisations : 9016
total energy-change (2. order) : 0.2092975E+01 (-0.3172931E+00)
number of electron 1526.0004164 magnetization
augmentation part 272.9865375 magnetization
Broyden mixing:
rms(total) = 0.19892E+01 rms(broyden)= 0.19892E+01
rms(prec ) = 0.23524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
2.5201 2.5201 1.9945 1.9945 1.5635 1.5635 1.0463 1.0463 0.8732 0.8732
0.7960 0.5889 0.5889 0.5242 0.5242 0.0917 0.3800 0.3800 0.1672 0.3196
0.3196 0.3111 0.3111 0.1959 0.2893 0.2893 0.2608 0.2608 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668537.13409183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.30950972
PAW double counting = 194789.63612098 -193272.77121285
entropy T*S EENTRO = -0.04366431
eigenvalues EBANDS = -27028.30247442
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.71635188 eV
energy without entropy = -1089.67268757 energy(sigma->0) = -1089.70179711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2366: real time 0.2365
SETDIJ: cpu time 0.0945: real time 0.0945
EDDAV: cpu time 143.0266: real time 143.0770
DOS: cpu time 0.0069: real time 0.0069
CHARGE: cpu time 0.7115: real time 0.7206
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 144.1185: real time 144.1779
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.2098818E+01 (-0.3224032E+00)
number of electron 1526.0004090 magnetization
augmentation part 272.8821252 magnetization
Broyden mixing:
rms(total) = 0.15986E+01 rms(broyden)= 0.15984E+01
rms(prec ) = 0.17467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
2.9092 2.7194 2.0615 2.0615 1.5626 1.5626 1.1071 1.1071 0.8198 0.8198
0.6622 0.6622 0.6895 0.5558 0.5558 0.0917 0.4307 0.4307 0.3959 0.3959
0.3202 0.3202 0.1672 0.1959 0.2951 0.2951 0.2634 0.2634 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668424.09816759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.62712026
PAW double counting = 195571.98067904 -194049.64800923
entropy T*S EENTRO = -0.00846964
eigenvalues EBANDS = -27146.06014738
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.61753371 eV
energy without entropy = -1087.60906407 energy(sigma->0) = -1087.61471050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2052: real time 0.2052
SETDIJ: cpu time 0.0859: real time 0.0859
EDDAV: cpu time 136.3543: real time 136.4265
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6887: real time 0.6965
MIXING: cpu time 0.0663: real time 0.0663
--------------------------------------------
LOOP: cpu time 137.4058: real time 137.4858
eigenvalue-minimisations : 8872
total energy-change (2. order) :-0.1125222E+01 (-0.1388721E+00)
number of electron 1526.0004140 magnetization
augmentation part 272.9192031 magnetization
Broyden mixing:
rms(total) = 0.18783E+01 rms(broyden)= 0.18782E+01
rms(prec ) = 0.23072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
2.8102 2.7166 2.1739 2.1739 1.5616 1.5616 1.1728 1.1728 0.8239 0.8239
0.7655 0.7655 0.7133 0.5693 0.5693 0.4750 0.4750 0.0917 0.3202 0.3202
0.3766 0.3766 0.1672 0.3035 0.3035 0.1959 0.2786 0.2527 0.2527 0.2509
0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668506.25042408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.52409068
PAW double counting = 194268.38743430 -192749.66604552
entropy T*S EENTRO = -0.06988181
eigenvalues EBANDS = -27060.25739022
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1088.74275580 eV
energy without entropy = -1088.67287399 energy(sigma->0) = -1088.71946187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2367: real time 0.2366
SETDIJ: cpu time 0.0904: real time 0.0904
EDDAV: cpu time 142.3784: real time 142.4534
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6626: real time 0.6726
MIXING: cpu time 0.0423: real time 0.0423
--------------------------------------------
LOOP: cpu time 143.4159: real time 143.5008
eigenvalue-minimisations : 9296
total energy-change (2. order) : 0.1200839E+01 (-0.1080548E+00)
number of electron 1526.0004091 magnetization
augmentation part 272.7902770 magnetization
Broyden mixing:
rms(total) = 0.15389E+01 rms(broyden)= 0.15388E+01
rms(prec ) = 0.17827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
3.2235 2.3339 2.3339 2.4264 1.5609 1.5609 1.2860 1.2860 0.8699 0.8699
0.8453 0.8453 0.6742 0.5863 0.5863 0.5613 0.5613 0.0917 0.3202 0.3202
0.1672 0.3736 0.3736 0.3514 0.3514 0.1959 0.2962 0.2962 0.2588 0.2588
0.2400 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668462.71083296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7134.92688469
PAW double counting = 195299.09069931 -193775.15189784
entropy T*S EENTRO = -0.03173304
eigenvalues EBANDS = -27109.25449793
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.54191693 eV
energy without entropy = -1087.51018389 energy(sigma->0) = -1087.53133925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1913: real time 0.1912
SETDIJ: cpu time 0.0791: real time 0.0791
EDDAV: cpu time 146.4920: real time 146.5614
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.8640: real time 0.8802
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 147.6768: real time 147.7622
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.2746468E+00 (-0.7744286E-01)
number of electron 1526.0004072 magnetization
augmentation part 272.6229967 magnetization
Broyden mixing:
rms(total) = 0.14523E+01 rms(broyden)= 0.14523E+01
rms(prec ) = 0.16551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
2.5424 2.5424 2.7307 2.5448 1.5604 1.5604 1.4370 1.4370 0.8731 0.8731
0.9381 0.9381 0.7388 0.6155 0.6155 0.6047 0.6047 0.0917 0.3202 0.3202
0.4036 0.4036 0.1672 0.3639 0.3639 0.1959 0.3020 0.3020 0.2622 0.2622
0.2579 0.2421 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668459.75288160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7136.02538955
PAW double counting = 196127.95434441 -194599.90536648
entropy T*S EENTRO = -0.00880419
eigenvalues EBANDS = -27117.16941264
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.26727012 eV
energy without entropy = -1087.25846593 energy(sigma->0) = -1087.26433539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1905: real time 0.1904
SETDIJ: cpu time 0.0788: real time 0.0788
EDDAV: cpu time 139.3822: real time 139.4626
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.8437: real time 0.8527
MIXING: cpu time 0.0467: real time 0.0467
--------------------------------------------
LOOP: cpu time 140.5470: real time 140.6363
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.3689075E+00 (-0.6100348E-01)
number of electron 1526.0004064 magnetization
augmentation part 272.4296298 magnetization
Broyden mixing:
rms(total) = 0.10121E+01 rms(broyden)= 0.10121E+01
rms(prec ) = 0.11955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
2.5779 2.5779 1.5603 1.5603 1.8372 1.8372 1.6698 1.6698 1.1234 1.1234
1.1776 0.8599 0.8599 0.6736 0.6736 0.5871 0.5871 0.0917 0.4284 0.4284
0.3202 0.3202 0.1672 0.3577 0.3577 0.3196 0.3196 0.1959 0.2708 0.2708
0.2587 0.2587 0.2357 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668458.56799380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.50286895
PAW double counting = 197527.45975556 -195993.85801532
entropy T*S EENTRO = 0.00823913
eigenvalues EBANDS = -27125.03267802
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.89836266 eV
energy without entropy = -1086.90660179 energy(sigma->0) = -1086.90110904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2023: real time 0.2023
SETDIJ: cpu time 0.0754: real time 0.0753
EDDAV: cpu time 119.4596: real time 119.5111
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6046: real time 0.6120
MIXING: cpu time 0.0503: real time 0.0503
--------------------------------------------
LOOP: cpu time 120.3974: real time 120.4562
eigenvalue-minimisations : 9536
total energy-change (2. order) : 0.1775651E+00 (-0.6065375E-01)
number of electron 1526.0004056 magnetization
augmentation part 272.2212070 magnetization
Broyden mixing:
rms(total) = 0.77901E+00 rms(broyden)= 0.77895E+00
rms(prec ) = 0.89710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8190
2.5172 2.5172 2.4368 1.5603 1.5603 1.8368 1.8368 1.5353 1.1481 1.1481
1.0656 0.8542 0.8542 0.6949 0.6949 0.5808 0.5808 0.4700 0.4700 0.0917
0.3202 0.3202 0.3564 0.3564 0.3600 0.3355 0.1672 0.2887 0.2887 0.1959
0.2596 0.2596 0.2349 0.2349 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668447.61703450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.14407589
PAW double counting = 198987.06323388 -197447.70014187
entropy T*S EENTRO = 0.02919608
eigenvalues EBANDS = -27143.22958783
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.72079751 eV
energy without entropy = -1086.74999360 energy(sigma->0) = -1086.73052954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2358: real time 0.2357
SETDIJ: cpu time 0.0814: real time 0.0815
EDDAV: cpu time 107.9734: real time 108.0401
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.6276: real time 0.6363
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 108.9638: real time 109.0391
eigenvalue-minimisations : 8920
total energy-change (2. order) : 0.4235535E-01 (-0.1126392E-01)
number of electron 1526.0004059 magnetization
augmentation part 272.1574810 magnetization
Broyden mixing:
rms(total) = 0.86627E+00 rms(broyden)= 0.86626E+00
rms(prec ) = 0.96051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.5679 2.5679 2.7210 1.5603 1.5603 1.7744 1.7744 1.7260 1.1473 1.1473
0.8540 0.8540 0.9375 0.7237 0.7237 0.5729 0.5729 0.5512 0.5512 0.0917
0.3202 0.3202 0.3901 0.3901 0.1672 0.3465 0.3465 0.3057 0.3057 0.1959
0.2635 0.2635 0.2519 0.2519 0.2340 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668476.73792715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.37155715
PAW double counting = 199163.92510916 -197624.13208576
entropy T*S EENTRO = 0.02442401
eigenvalues EBANDS = -27114.71898042
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.67844217 eV
energy without entropy = -1086.70286618 energy(sigma->0) = -1086.68658350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1619: real time 0.1619
SETDIJ: cpu time 0.0783: real time 0.0783
EDDAV: cpu time 102.6129: real time 102.6691
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5582: real time 0.5744
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 103.4622: real time 103.5345
eigenvalue-minimisations : 9384
total energy-change (2. order) : 0.7080262E-01 (-0.5425893E-02)
number of electron 1526.0004062 magnetization
augmentation part 272.1627456 magnetization
Broyden mixing:
rms(total) = 0.88943E+00 rms(broyden)= 0.88943E+00
rms(prec ) = 0.95707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8186
2.6286 2.5315 2.5315 1.5603 1.5603 1.9384 1.9384 1.2634 1.2634 1.1858
1.1858 0.8606 0.8606 0.7705 0.7705 0.5863 0.5863 0.6100 0.6100 0.0917
0.4095 0.4095 0.3202 0.3202 0.1672 0.3344 0.3344 0.3392 0.3392 0.1959
0.2847 0.2847 0.2592 0.2592 0.2362 0.2362 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668492.07232911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.16517149
PAW double counting = 199039.32857578 -197500.43193436
entropy T*S EENTRO = 0.02283468
eigenvalues EBANDS = -27098.20941886
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.60763955 eV
energy without entropy = -1086.63047423 energy(sigma->0) = -1086.61525111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1974: real time 0.1973
SETDIJ: cpu time 0.0704: real time 0.0704
EDDAV: cpu time 98.2420: real time 98.2959
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.6109: real time 0.6167
MIXING: cpu time 0.0440: real time 0.0441
--------------------------------------------
LOOP: cpu time 99.1689: real time 99.2284
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.3977500E-01 (-0.3682959E-02)
number of electron 1526.0004063 magnetization
augmentation part 272.1666252 magnetization
Broyden mixing:
rms(total) = 0.92344E+00 rms(broyden)= 0.92344E+00
rms(prec ) = 0.97080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
2.5240 2.5240 2.4909 2.1997 2.1997 1.5603 1.5603 1.5159 1.5159 1.0870
1.0870 0.8633 0.8633 0.8240 0.8240 0.6572 0.6572 0.5882 0.5882 0.4596
0.4596 0.0917 0.3202 0.3202 0.3651 0.3651 0.1672 0.3393 0.3393 0.1959
0.2949 0.2949 0.2606 0.2606 0.2519 0.2421 0.2343 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668495.97361962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.13214689
PAW double counting = 199079.45644676 -197540.78566212
entropy T*S EENTRO = 0.02213422
eigenvalues EBANDS = -27094.00877151
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.56786455 eV
energy without entropy = -1086.58999877 energy(sigma->0) = -1086.57524262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1488
SETDIJ: cpu time 0.0483: real time 0.0483
EDDAV: cpu time 99.3151: real time 99.3657
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5346: real time 0.5438
MIXING: cpu time 0.0446: real time 0.0446
--------------------------------------------
LOOP: cpu time 100.0953: real time 100.1550
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.9569086E-02 (-0.2849109E-02)
number of electron 1526.0004064 magnetization
augmentation part 272.1760795 magnetization
Broyden mixing:
rms(total) = 0.96660E+00 rms(broyden)= 0.96660E+00
rms(prec ) = 0.10083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
2.6195 2.6195 1.5603 1.5603 2.1662 2.1129 2.1129 1.7717 1.7717 1.1646
1.1646 0.8612 0.8612 0.9670 0.9670 0.6914 0.6914 0.5793 0.5793 0.5220
0.5220 0.0917 0.3202 0.3202 0.3940 0.3940 0.1672 0.3453 0.3453 0.1959
0.3025 0.3025 0.2884 0.2576 0.2576 0.2588 0.2383 0.2333 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668502.82524640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.03576867
PAW double counting = 199027.30516709 -197489.02539765
entropy T*S EENTRO = 0.02041720
eigenvalues EBANDS = -27086.65846522
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.55829547 eV
energy without entropy = -1086.57871267 energy(sigma->0) = -1086.56510120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1575: real time 0.1574
SETDIJ: cpu time 0.0523: real time 0.0523
EDDAV: cpu time 93.7442: real time 93.8005
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.7648: real time 0.7725
MIXING: cpu time 0.0490: real time 0.0490
--------------------------------------------
LOOP: cpu time 94.7719: real time 94.8359
eigenvalue-minimisations : 8600
total energy-change (2. order) : 0.7417550E-01 (-0.3505876E-02)
number of electron 1526.0004064 magnetization
augmentation part 272.2113653 magnetization
Broyden mixing:
rms(total) = 0.84167E+00 rms(broyden)= 0.84167E+00
rms(prec ) = 0.86305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
2.7041 2.7041 2.8200 2.8200 1.5603 1.5603 1.8450 1.8450 1.9433 1.2050
1.2050 0.8607 0.8607 0.9049 0.9049 0.7061 0.7061 0.5817 0.5817 0.5982
0.5982 0.0917 0.4146 0.4146 0.3202 0.3202 0.1672 0.3522 0.3522 0.3554
0.1959 0.3095 0.2947 0.2947 0.2590 0.2590 0.2498 0.2402 0.2339 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668498.48731048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.88483232
PAW double counting = 198904.05876381 -197366.02933101
entropy T*S EENTRO = 0.01941894
eigenvalues EBANDS = -27090.51995440
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.48411997 eV
energy without entropy = -1086.50353891 energy(sigma->0) = -1086.49059295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1573: real time 0.1573
SETDIJ: cpu time 0.0561: real time 0.0561
EDDAV: cpu time 93.5684: real time 93.6235
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5325: real time 0.5389
MIXING: cpu time 0.0489: real time 0.0489
--------------------------------------------
LOOP: cpu time 94.3665: real time 94.4280
eigenvalue-minimisations : 8496
total energy-change (2. order) : 0.9422063E-01 (-0.1265230E-01)
number of electron 1526.0004067 magnetization
augmentation part 272.2482274 magnetization
Broyden mixing:
rms(total) = 0.51457E+00 rms(broyden)= 0.51455E+00
rms(prec ) = 0.51830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
2.7541 2.7541 2.7933 2.7933 1.5603 1.5603 1.8843 1.8843 1.8816 1.2238
1.2238 0.8607 0.8607 0.8527 0.8527 0.7083 0.7083 0.6581 0.6581 0.5829
0.5829 0.0917 0.4170 0.4170 0.3202 0.3202 0.1672 0.3672 0.3672 0.3536
0.1959 0.3171 0.3171 0.2928 0.2928 0.2587 0.2587 0.2532 0.2389 0.2332
0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668493.38791369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.79082885
PAW double counting = 198864.55247655 -197326.49802046
entropy T*S EENTRO = 0.01447615
eigenvalues EBANDS = -27095.45120757
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.38989934 eV
energy without entropy = -1086.40437549 energy(sigma->0) = -1086.39472472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1539: real time 0.1539
SETDIJ: cpu time 0.0547: real time 0.0547
EDDAV: cpu time 101.9153: real time 101.9623
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5629: real time 0.5693
MIXING: cpu time 0.0620: real time 0.0620
--------------------------------------------
LOOP: cpu time 102.7522: real time 102.8055
eigenvalue-minimisations : 9584
total energy-change (2. order) : 0.1157510E-01 (-0.1350361E-02)
number of electron 1526.0004068 magnetization
augmentation part 272.2552195 magnetization
Broyden mixing:
rms(total) = 0.43957E+00 rms(broyden)= 0.43957E+00
rms(prec ) = 0.44205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
2.7743 2.7743 2.8405 2.8405 1.5603 1.5603 1.9027 1.9027 1.6129 1.2335
1.2335 0.8606 0.8606 0.8473 0.8473 0.7249 0.7249 0.6582 0.6582 0.5843
0.5843 0.0917 0.3892 0.3892 0.4040 0.4040 0.3202 0.3202 0.1672 0.3523
0.3283 0.3283 0.1959 0.2896 0.2896 0.2909 0.2595 0.2595 0.2430 0.2430
0.2342 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668495.07042206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.75655584
PAW double counting = 198825.15975865 -197287.21763758
entropy T*S EENTRO = 0.01309882
eigenvalues EBANDS = -27093.60913875
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.37832424 eV
energy without entropy = -1086.39142305 energy(sigma->0) = -1086.38269051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1867: real time 0.1866
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 99.5125: real time 99.5551
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5280: real time 0.5328
MIXING: cpu time 0.0546: real time 0.0545
--------------------------------------------
LOOP: cpu time 100.3616: real time 100.4090
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2169809E-02 (-0.1289304E-03)
number of electron 1526.0004068 magnetization
augmentation part 272.2551819 magnetization
Broyden mixing:
rms(total) = 0.43846E+00 rms(broyden)= 0.43846E+00
rms(prec ) = 0.44072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8657
2.9343 2.9343 2.7976 2.7976 1.5603 1.5603 1.9427 1.9427 1.3025 1.3025
1.2997 1.2997 0.8612 0.8612 0.8636 0.8636 0.7150 0.7150 0.6925 0.5809
0.5809 0.5820 0.5820 0.0917 0.4180 0.4180 0.3202 0.3202 0.1672 0.3562
0.3562 0.1959 0.3380 0.3089 0.3089 0.2938 0.2938 0.2589 0.2589 0.2513
0.2393 0.2336 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668498.14282347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.73324880
PAW double counting = 198789.79973282 -197251.97435151
entropy T*S EENTRO = 0.01357008
eigenvalues EBANDS = -27090.39499200
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.37615443 eV
energy without entropy = -1086.38972451 energy(sigma->0) = -1086.38067779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1534: real time 0.1534
SETDIJ: cpu time 0.0509: real time 0.0509
EDDAV: cpu time 91.4650: real time 91.5205
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5374: real time 0.5448
MIXING: cpu time 0.1666: real time 0.1666
--------------------------------------------
LOOP: cpu time 92.3767: real time 92.4394
eigenvalue-minimisations : 8376
total energy-change (2. order) : 0.1214799E-01 (-0.8487798E-03)
number of electron 1526.0004069 magnetization
augmentation part 272.2547914 magnetization
Broyden mixing:
rms(total) = 0.34261E+00 rms(broyden)= 0.34261E+00
rms(prec ) = 0.34418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
2.7962 2.7962 2.9841 2.9841 1.5603 1.5603 2.0627 1.8394 1.8394 1.4222
1.4222 1.1051 1.1051 0.8610 0.8610 0.8658 0.8658 0.7130 0.7130 0.5822
0.5822 0.6016 0.6016 0.0917 0.4338 0.4338 0.3202 0.3202 0.1672 0.3713
0.3713 0.1959 0.3414 0.3273 0.3273 0.2943 0.2943 0.2590 0.2590 0.2513
0.2236 0.2388 0.2341 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668503.34066094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.72883074
PAW double counting = 198755.25329421 -197217.45499635
entropy T*S EENTRO = 0.01273370
eigenvalues EBANDS = -27085.15266864
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.36400644 eV
energy without entropy = -1086.37674014 energy(sigma->0) = -1086.36825101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1682: real time 0.1682
SETDIJ: cpu time 0.0486: real time 0.0486
EDDAV: cpu time 91.1849: real time 91.2482
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5380: real time 0.5452
MIXING: cpu time 0.0536: real time 0.0536
--------------------------------------------
LOOP: cpu time 91.9968: real time 92.0672
eigenvalue-minimisations : 8352
total energy-change (2. order) : 0.1020121E-01 (-0.2322334E-02)
number of electron 1526.0004070 magnetization
augmentation part 272.2548490 magnetization
Broyden mixing:
rms(total) = 0.17768E+00 rms(broyden)= 0.17768E+00
rms(prec ) = 0.18719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
2.7165 2.7165 2.7286 2.7286 2.2935 2.2935 1.7061 1.7061 1.2626 1.2626
1.2758 0.9169 0.9169 0.8350 0.8350 0.6510 0.6510 0.6063 0.5130 0.5130
0.0836 0.1167 0.3368 0.3368 0.3920 0.3920 0.3857 0.3353 0.3353 0.2960
0.2960 0.2883 0.2883 0.2236 0.2324 0.2324 0.2495 0.2495 0.2490 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668505.14914328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.77298151
PAW double counting = 198791.96012571 -197253.97256608
entropy T*S EENTRO = 0.01073169
eigenvalues EBANDS = -27083.56539562
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.35380523 eV
energy without entropy = -1086.36453693 energy(sigma->0) = -1086.35738246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1581: real time 0.1580
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 92.5205: real time 92.5999
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5650: real time 0.5706
MIXING: cpu time 0.0529: real time 0.0529
--------------------------------------------
LOOP: cpu time 93.3499: real time 93.4348
eigenvalue-minimisations : 8512
total energy-change (2. order) :-0.1136193E-02 (-0.7080727E-03)
number of electron 1526.0004070 magnetization
augmentation part 272.2446045 magnetization
Broyden mixing:
rms(total) = 0.20556E+00 rms(broyden)= 0.20555E+00
rms(prec ) = 0.20940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
2.7014 2.7014 2.9004 2.9004 2.2604 2.2604 1.8534 1.8534 1.3154 1.3154
1.1613 0.8462 0.8462 0.9047 0.9047 0.6539 0.6539 0.6039 0.5144 0.5144
0.4313 0.4313 0.0726 0.0875 0.4021 0.4021 0.3692 0.3290 0.3290 0.3297
0.3096 0.2886 0.2886 0.2428 0.2428 0.2235 0.2293 0.2293 0.2315 0.2723
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668510.09618696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.81861614
PAW double counting = 198768.91556561 -197230.92586820
entropy T*S EENTRO = 0.01312983
eigenvalues EBANDS = -27078.66965868
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.35494143 eV
energy without entropy = -1086.36807125 energy(sigma->0) = -1086.35931804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1689: real time 0.1689
SETDIJ: cpu time 0.0569: real time 0.0569
EDDAV: cpu time 92.5360: real time 92.5977
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5408: real time 0.5500
MIXING: cpu time 0.0519: real time 0.0519
--------------------------------------------
LOOP: cpu time 93.3595: real time 93.4303
eigenvalue-minimisations : 8544
total energy-change (2. order) : 0.3250505E-02 (-0.2797952E-03)
number of electron 1526.0004070 magnetization
augmentation part 272.2417080 magnetization
Broyden mixing:
rms(total) = 0.15325E+00 rms(broyden)= 0.15325E+00
rms(prec ) = 0.15718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
2.6656 2.6656 2.8896 2.8896 2.3349 2.3349 1.8452 1.8452 1.3173 1.3173
1.1323 0.8715 0.8715 0.9264 0.9264 0.6357 0.6357 0.6044 0.5192 0.5192
0.5155 0.5155 0.0757 0.1146 0.3984 0.3984 0.2690 0.2690 0.3718 0.3216
0.3216 0.3278 0.3278 0.2897 0.2897 0.2236 0.2321 0.2321 0.2464 0.2464
0.2630 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668512.72521854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82588082
PAW double counting = 198779.89509111 -197241.88634793
entropy T*S EENTRO = 0.01327182
eigenvalues EBANDS = -27076.06382903
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.35169092 eV
energy without entropy = -1086.36496274 energy(sigma->0) = -1086.35611486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1488: real time 0.1488
SETDIJ: cpu time 0.0526: real time 0.0526
EDDAV: cpu time 98.7593: real time 98.8048
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5246: real time 0.5358
MIXING: cpu time 0.0560: real time 0.0560
--------------------------------------------
LOOP: cpu time 99.5451: real time 99.6016
eigenvalue-minimisations : 9280
total energy-change (2. order) : 0.1481952E-02 (-0.6993289E-04)
number of electron 1526.0004070 magnetization
augmentation part 272.2409510 magnetization
Broyden mixing:
rms(total) = 0.12887E+00 rms(broyden)= 0.12887E+00
rms(prec ) = 0.13235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8698
2.5970 2.5970 2.8281 2.8281 2.3979 2.3979 1.8558 1.8558 1.2706 1.2706
1.1173 1.1173 1.0917 0.9527 0.9527 0.7501 0.7501 0.6128 0.6128 0.6275
0.5066 0.5066 0.0753 0.3612 0.3612 0.1246 0.3932 0.3932 0.3561 0.3561
0.3292 0.3015 0.3015 0.2979 0.2887 0.2726 0.2726 0.2417 0.2417 0.2236
0.2311 0.2324 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668513.83091544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82501281
PAW double counting = 198787.76654868 -197249.75935477
entropy T*S EENTRO = 0.01341980
eigenvalues EBANDS = -27074.95438090
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.35020897 eV
energy without entropy = -1086.36362877 energy(sigma->0) = -1086.35468224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1578: real time 0.1578
SETDIJ: cpu time 0.0508: real time 0.0508
EDDAV: cpu time 94.3226: real time 94.3702
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5302: real time 0.5403
MIXING: cpu time 0.0553: real time 0.0553
--------------------------------------------
LOOP: cpu time 95.1202: real time 95.1779
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.1518052E-02 (-0.1121318E-03)
number of electron 1526.0004071 magnetization
augmentation part 272.2411124 magnetization
Broyden mixing:
rms(total) = 0.92970E-01 rms(broyden)= 0.92969E-01
rms(prec ) = 0.96105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
2.6343 2.6343 2.8465 2.8465 2.3386 2.3386 1.8206 1.8206 1.6044 1.6044
1.1479 1.1479 1.0235 0.8980 0.8980 0.7861 0.7861 0.6995 0.6995 0.6398
0.5059 0.5059 0.0726 0.3884 0.3884 0.1270 0.4090 0.4090 0.3508 0.3508
0.3560 0.3284 0.2971 0.2971 0.2841 0.2841 0.2627 0.2471 0.2471 0.2236
0.2306 0.2327 0.2505 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668515.00114299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82239362
PAW double counting = 198796.33264758 -197258.32973216
entropy T*S EENTRO = 0.01339486
eigenvalues EBANDS = -27073.77571266
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34869092 eV
energy without entropy = -1086.36208578 energy(sigma->0) = -1086.35315587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1656: real time 0.1656
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 95.2138: real time 95.2658
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5443: real time 0.5518
MIXING: cpu time 0.0574: real time 0.0574
--------------------------------------------
LOOP: cpu time 96.0385: real time 96.0979
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.1596149E-02 (-0.2642492E-03)
number of electron 1526.0004071 magnetization
augmentation part 272.2391397 magnetization
Broyden mixing:
rms(total) = 0.37259E-01 rms(broyden)= 0.37255E-01
rms(prec ) = 0.40218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
2.5241 2.5241 3.0514 2.6165 2.6165 2.5163 2.1010 1.4038 1.4038 1.4036
0.9148 0.9148 0.9174 0.9174 0.8100 0.7131 0.6022 0.6022 0.0826 0.4874
0.4874 0.3301 0.3301 0.4346 0.3778 0.3778 0.1947 0.3295 0.3126 0.2991
0.2820 0.2820 0.2726 0.2726 0.2565 0.2540 0.2385 0.2348 0.2236 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668518.39112523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82293563
PAW double counting = 198800.62257967 -197262.64167674
entropy T*S EENTRO = 0.01394551
eigenvalues EBANDS = -27070.36321445
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34709477 eV
energy without entropy = -1086.36104028 energy(sigma->0) = -1086.35174327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1498: real time 0.1498
SETDIJ: cpu time 0.0582: real time 0.0582
EDDAV: cpu time 97.8879: real time 97.9418
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5614: real time 0.5683
MIXING: cpu time 0.0547: real time 0.0547
--------------------------------------------
LOOP: cpu time 98.7161: real time 98.7768
eigenvalue-minimisations : 9104
total energy-change (2. order) :-0.2309229E-04 (-0.6037594E-04)
number of electron 1526.0004071 magnetization
augmentation part 272.2367701 magnetization
Broyden mixing:
rms(total) = 0.27511E-01 rms(broyden)= 0.27510E-01
rms(prec ) = 0.30401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8948
2.6565 2.6565 2.9822 2.6863 2.6863 2.5136 2.2316 1.4231 1.4231 1.1644
1.1644 1.1960 0.8874 0.8874 0.8608 0.8608 0.6593 0.6593 0.5204 0.4850
0.4850 0.0885 0.3920 0.3920 0.4030 0.3412 0.3412 0.1899 0.3298 0.3167
0.2718 0.2718 0.2703 0.2703 0.2758 0.2780 0.2520 0.2242 0.2242 0.2356
0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668518.47865720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.84271320
PAW double counting = 198827.00903627 -197288.94735603
entropy T*S EENTRO = 0.01370132
eigenvalues EBANDS = -27070.37601626
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34711786 eV
energy without entropy = -1086.36081918 energy(sigma->0) = -1086.35168497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1635: real time 0.1634
SETDIJ: cpu time 0.1877: real time 0.1877
EDDAV: cpu time 97.1318: real time 97.1883
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5166: real time 0.5225
MIXING: cpu time 0.0564: real time 0.0564
--------------------------------------------
LOOP: cpu time 98.0604: real time 98.1226
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.2255381E-03 (-0.6655151E-04)
number of electron 1526.0004071 magnetization
augmentation part 272.2356880 magnetization
Broyden mixing:
rms(total) = 0.27330E-01 rms(broyden)= 0.27327E-01
rms(prec ) = 0.27688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9071
2.7715 2.7715 2.8859 2.8859 2.8630 2.3478 2.3478 1.3917 1.3917 1.4761
1.4761 1.1187 0.8955 0.8955 0.8776 0.8776 0.6717 0.6717 0.5428 0.5025
0.5025 0.0901 0.4053 0.4053 0.3866 0.3866 0.2365 0.2365 0.3356 0.3356
0.3190 0.3112 0.2708 0.2708 0.2781 0.2781 0.2521 0.2227 0.2227 0.2237
0.2302 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668520.70456594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.83329412
PAW double counting = 198821.32385756 -197283.33231075
entropy T*S EENTRO = 0.01452121
eigenvalues EBANDS = -27068.07114937
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34689232 eV
energy without entropy = -1086.36141354 energy(sigma->0) = -1086.35173273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1736: real time 0.1736
SETDIJ: cpu time 0.0561: real time 0.0560
EDDAV: cpu time 100.7670: real time 100.8281
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6256: real time 0.6312
MIXING: cpu time 0.0608: real time 0.0609
--------------------------------------------
LOOP: cpu time 101.6895: real time 101.7562
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.6178743E-06 (-0.2966027E-04)
number of electron 1526.0004072 magnetization
augmentation part 272.2362168 magnetization
Broyden mixing:
rms(total) = 0.21406E-01 rms(broyden)= 0.21404E-01
rms(prec ) = 0.21521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
2.7841 2.7841 3.1848 2.5921 2.5921 2.6575 1.9321 1.9321 1.7142 1.4076
1.4076 0.8891 0.8891 1.0479 0.9041 0.9041 0.7870 0.7165 0.0871 0.5466
0.5466 0.4928 0.4928 0.3264 0.3264 0.3913 0.3913 0.3776 0.3712 0.2077
0.2077 0.3229 0.3070 0.2651 0.2651 0.2804 0.2804 0.2776 0.2235 0.2292
0.2393 0.2393 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668522.19493761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82439095
PAW double counting = 198818.85140733 -197280.90248258
entropy T*S EENTRO = 0.01466983
eigenvalues EBANDS = -27066.52940169
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34689294 eV
energy without entropy = -1086.36156277 energy(sigma->0) = -1086.35178289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1559: real time 0.1558
SETDIJ: cpu time 0.0631: real time 0.0631
EDDAV: cpu time 92.4503: real time 92.5147
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5355: real time 0.5439
MIXING: cpu time 0.0570: real time 0.0569
--------------------------------------------
LOOP: cpu time 93.2665: real time 93.3391
eigenvalue-minimisations : 8384
total energy-change (2. order) :-0.3395427E-05 (-0.1881216E-04)
number of electron 1526.0004072 magnetization
augmentation part 272.2364117 magnetization
Broyden mixing:
rms(total) = 0.74309E-02 rms(broyden)= 0.74302E-02
rms(prec ) = 0.77500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
2.7746 2.7746 3.2662 2.7464 2.5204 2.5204 2.0897 2.0897 1.6870 1.3734
1.3734 0.9089 0.9089 1.0196 1.0196 0.9148 0.9148 0.6207 0.6207 0.5849
0.4936 0.4936 0.0868 0.4069 0.4069 0.3850 0.3850 0.3169 0.3169 0.3356
0.3229 0.3068 0.2701 0.2701 0.2204 0.2204 0.2235 0.2324 0.2324 0.2304
0.2806 0.2806 0.2669 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668523.17684552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82306686
PAW double counting = 198817.88335397 -197279.94299321
entropy T*S EENTRO = 0.01469728
eigenvalues EBANDS = -27065.53763655
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34689634 eV
energy without entropy = -1086.36159362 energy(sigma->0) = -1086.35179543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1554: real time 0.1553
SETDIJ: cpu time 0.0497: real time 0.0497
EDDAV: cpu time 70.2780: real time 70.3469
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 70.4866: real time 70.5554
eigenvalue-minimisations : 5736
total energy-change (2. order) :-0.1673430E-04 (-0.2234621E-05)
number of electron 1526.0004072 magnetization
augmentation part 272.2364117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 474239.11745030
-Hartree energ DENC = -668523.49597786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.82512474
PAW double counting = 198817.98904643 -197280.04333592
entropy T*S EENTRO = 0.01469471
eigenvalues EBANDS = -27065.22592601
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1086.34691307 eV
energy without entropy = -1086.36160778 energy(sigma->0) = -1086.35181131
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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6 -74.6323 7 -74.2397 8 -74.5274 9 -74.6286 10 -74.4683
11 -74.5179 12 -74.5842 13 -74.3650 14 -74.1022 15 -74.6169
16 -74.6409 17 -74.6533 18 -74.6269 19 -74.3954 20 -74.5262
21 -74.6275 22 -74.4666 23 -74.5277 24 -74.5845 25 -74.3646
26 -73.9918 27 -74.6249 28 -74.6464 29 -74.6594 30 -74.6302
31 -74.2580 32 -74.5256 33 -74.6228 34 -74.2977 35 -74.5478
36 -74.5877 37 -74.3643 38 -74.2943 39 -74.6250 40 -74.6431
41 -74.6594 42 -74.6284 43 -74.2520 44 -74.5257 45 -74.6229
46 -74.4527 47 -74.5475 48 -74.5860 49 -74.3634 50 -76.7369
51 -74.6355 52 -74.6416 53 -74.6579 54 -74.6027 55 -74.3830
56 -74.5266 57 -74.6258 58 -74.2611 59 -74.5739 60 -74.5881
61 -74.3646 62 -74.1103 63 -74.6258 64 -74.6410 65 -74.6656
66 -74.6270 67 -74.2548 68 -74.5262 69 -74.6265 70 -74.4692
71 -74.5956 72 -74.5845 73 -74.3656 74 -74.8177 75 -74.6164
76 -74.6432 77 -74.6533 78 -74.6168 79 -74.4029 80 -74.5288
81 -74.6276 82 -74.5502 83 -74.5264 84 -74.5910 85 -74.3634
86 -74.2900 87 -74.6313 88 -74.6432 89 -74.6637 90 -74.6286
91 -75.8356 92 -74.5257 93 -74.6230 94 -74.4539 95 -74.5049
96 -74.5859 97 -74.3636 98 -74.1575 99 -74.6358 100 -74.6403
101 -74.6579 102 -74.6322 103 -74.3867 104 -74.5274 105 -74.6256
106 -74.4710 107 -74.5746 108 -74.5842 109-100.6500
E-fermi : 7.1337 XC(G=0): -9.7195 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -55.9187 2.00000
3 -54.1244 2.00000
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5 -54.0017 2.00000
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240 -28.0101 2.00000
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.5224: real time 0.5320
FORLOC: cpu time 0.1461: real time 0.1461
FORNL : cpu time 11.3890: real time 11.3891
STRESS: cpu time 34.9957: real time 34.9913
FORCOR: cpu time 0.3012: real time 0.3011
FORHAR: cpu time 0.3056: real time 0.3055
MIXING: cpu time 0.1315: real time 0.1315
OFIELD: cpu time 0.0000: real time 0.0000
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Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.122E+02 0.120E+02 0.151E+01 -.125E-11 0.261E-11 -.100E-10 0.121E+02 -.119E+02 -.410E+01 -.764E-02 0.346E-01 0.260E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77316 0.79281 5.76952 0.005401 -0.005706 0.940305
2.41074 2.26999 22.89943 0.163799 1.249754 0.490507
0.77316 0.79281 15.16628 0.057617 -0.057766 0.171576
2.33927 2.35892 13.60017 -0.016830 0.032560 -0.131238
0.77316 0.79281 12.03406 0.030729 -0.029911 0.055528
2.33927 2.35892 16.73239 0.043808 0.024675 -0.025582
1.07151 0.49313 21.76547 -2.430701 2.404332 -0.798200
2.33927 2.35892 7.33572 -0.010686 -0.003659 -1.423425
0.77316 0.79281 8.90184 0.009297 -0.008843 -0.033362
2.33927 2.35892 19.86460 0.208944 0.197039 0.929584
0.77316 0.79281 18.29849 -0.171774 0.170244 1.049940
2.33927 2.35892 10.46795 -0.013032 0.002075 -0.095547
0.77316 3.92503 5.76952 0.008383 -0.005020 0.986065
2.13240 5.77493 23.10474 -1.594705 -5.171004 1.680716
0.77316 3.92503 15.16628 0.019585 0.034028 0.178544
2.33927 5.49114 13.60017 -0.011036 -0.001461 -0.137110
0.77316 3.92503 12.03406 0.008331 -0.002469 0.101816
2.33927 5.49114 16.73239 0.003259 -0.008218 -0.009639
0.88674 4.15505 21.66839 -0.670986 -1.926525 -1.799564
2.33927 5.49114 7.33572 0.012055 -0.006417 -1.411464
0.77316 3.92503 8.90184 0.017773 -0.006400 -0.026372
2.33927 5.49114 19.86460 -0.328232 0.461695 -0.097430
0.77316 3.92503 18.29849 -0.112769 -0.110259 0.934056
2.33927 5.49114 10.46795 0.004176 -0.000826 -0.087997
0.77316 7.05725 5.76952 0.001342 -0.000072 0.958416
2.83389 8.12483 23.53628 -24.480280 25.007852 -12.786336
0.77316 7.05725 15.16628 0.006320 -0.011745 0.282327
2.33927 8.62336 13.60017 -0.009728 0.010144 -0.234326
0.77316 7.05725 12.03406 0.009996 -0.000523 0.141909
2.33927 8.62336 16.73239 -0.025018 0.023622 -0.181491
1.03563 7.20649 21.80985 -3.191059 -0.176313 -4.036206
2.33927 8.62336 7.33572 0.007273 -0.007372 -1.367622
0.77316 7.05725 8.90184 -0.007907 -0.000033 0.001430
2.33927 8.62336 19.86460 0.619280 -0.620234 -0.624066
0.77316 7.05725 18.29849 -0.232013 -0.036479 0.657090
2.33927 8.62336 10.46795 -0.000188 0.000202 -0.096902
3.90538 0.79281 5.76952 -0.000346 -0.001252 0.958593
5.49070 2.36175 23.19019 -6.593240 -5.361477 -1.416398
3.90538 0.79281 15.16628 0.011513 -0.006657 0.280977
5.47149 2.35892 13.60017 0.011807 0.007084 -0.174375
3.90538 0.79281 12.03406 0.001068 -0.009176 0.141579
5.47149 2.35892 16.73239 -0.051121 -0.032828 -0.010944
3.75084 0.53256 21.81461 0.238260 3.117671 -4.023709
5.47149 2.35892 7.33572 0.016313 -0.009225 -1.408315
3.90538 0.79281 8.90184 -0.000117 0.007825 0.001324
5.47149 2.35892 19.86460 -0.455117 -0.162923 0.916563
3.90538 0.79281 18.29849 0.040341 0.229472 0.657025
5.47149 2.35892 10.46795 -0.003318 -0.005698 -0.075882
3.90538 3.92503 5.76952 -0.009649 0.011559 0.982768
7.29381 3.66749 23.41641 5.932004 -5.823986 127.056148
3.90538 3.92503 15.16628 -0.053714 -0.002439 0.206893
5.47149 5.49114 13.60017 0.014406 -0.012987 -0.184738
3.90538 3.92503 12.03406 0.017304 0.012956 0.145188
5.47149 5.49114 16.73239 0.003962 -0.006400 -0.105068
3.97409 4.50519 21.62530 -0.157042 -3.930750 0.534578
5.47149 5.49114 7.33572 0.016101 -0.015127 -1.400341
3.90538 3.92503 8.90184 -0.013980 0.017550 -0.009116
5.47149 5.49114 19.86460 0.268733 -0.276831 -1.651490
3.90538 3.92503 18.29849 0.016463 -0.197453 0.835541
5.47149 5.49114 10.46795 0.003254 -0.003168 -0.124505
3.90538 7.05725 5.76952 -0.008730 0.008429 1.000924
5.18979 8.83199 23.09973 4.927473 1.208410 1.854858
3.90538 7.05725 15.16628 -0.023506 0.024042 0.134990
5.47149 8.62336 13.60017 0.002154 0.012180 -0.137094
3.90538 7.05725 12.03406 0.003776 -0.003011 0.120444
5.47149 8.62336 16.73239 0.005437 -0.003060 -0.009397
4.00546 6.95166 21.56324 -1.750095 1.875648 -2.233844
5.47149 8.62336 7.33572 0.006869 -0.011665 -1.411799
3.90538 7.05725 8.90184 -0.002330 0.001552 -0.010347
5.47149 8.62336 19.86460 -0.470556 0.330292 -0.049532
3.90538 7.05725 18.29849 -0.134474 0.141853 0.292359
5.47149 8.62336 10.46795 0.000877 -0.003660 -0.087218
7.03760 0.79281 5.76952 0.004995 -0.008555 0.986444
8.40559 2.55381 22.94080 36.955605 -36.999782 -11.567451
7.03760 0.79281 15.16628 -0.032448 -0.020700 0.177223
8.60371 2.35892 13.60017 -0.024882 0.023528 -0.116955
7.03760 0.79281 12.03406 0.004395 -0.007508 0.102895
8.60371 2.35892 16.73239 -0.024931 0.026911 0.071715
6.81345 0.68414 21.66563 1.859898 0.612889 -1.792031
8.60371 2.35892 7.33572 -0.007816 0.007616 -1.389987
7.03760 0.79281 8.90184 0.007018 -0.017999 -0.026376
8.60371 2.35892 19.86460 -0.157870 0.161970 1.184903
7.03760 0.79281 18.29849 0.113818 0.105600 0.933576
8.60371 2.35892 10.46795 0.006922 -0.006476 -0.043734
7.03760 3.92503 5.76952 -0.009904 0.009739 0.991400
8.60384 5.47243 23.19043 5.281327 6.514639 -1.411721
7.03760 3.92503 15.16628 0.031344 -0.030795 0.184797
8.60371 5.49114 13.60017 -0.006440 -0.012134 -0.175207
7.03760 3.92503 12.03406 0.016329 -0.014943 0.107890
8.60371 5.49114 16.73239 0.032908 0.049495 -0.014085
6.84275 4.11941 22.10032 -41.116902 41.210492 -115.126000
8.60371 5.49114 7.33572 0.009111 -0.015281 -1.408042
7.03760 3.92503 8.90184 -0.020768 0.020046 -0.038242
8.60371 5.49114 19.86460 0.166277 0.452609 0.915624
7.03760 3.92503 18.29849 0.202572 -0.200833 0.721320
8.60371 5.49114 10.46795 0.006415 0.002380 -0.075593
7.03760 7.05725 5.76952 -0.011151 0.010001 0.983043
8.70154 8.55227 22.90562 -1.218108 -0.181934 0.455208
7.03760 7.05725 15.16628 0.001871 0.055163 0.208441
8.60371 8.62336 13.60017 -0.032649 0.017507 -0.131513
7.03760 7.05725 12.03406 -0.012365 -0.016168 0.144705
8.60371 8.62336 16.73239 -0.024754 -0.042717 -0.025006
6.45977 6.98322 21.62179 3.891084 0.229327 0.520829
8.60371 8.62336 7.33572 0.002423 0.010826 -1.423668
7.03760 7.05725 8.90184 -0.017522 0.013145 -0.009571
8.60371 8.62336 19.86460 -0.190620 -0.219932 0.928238
7.03760 7.05725 18.29849 0.197125 -0.011167 0.838095
8.60371 8.62336 10.46795 -0.002252 0.012835 -0.094905
4.00349 6.93325 24.30552 24.378740 -24.287509 18.661168
-----------------------------------------------------------------------------------
total drift: -0.084786 0.080087 0.011224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1086.3469130718 eV
energy without entropy= -1086.3616077847 energy(sigma->0) = -1086.35181131
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1908: real time 0.1908
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7615.1207: real time 7619.4308
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.871 3.406 11.420
2 2.156 5.867 3.489 11.512
3 2.174 5.997 3.357 11.527
4 2.174 5.997 3.355 11.526
5 2.175 5.998 3.348 11.521
6 2.174 5.995 3.353 11.522
7 2.171 5.962 3.420 11.553
8 2.173 5.987 3.348 11.508
9 2.172 5.993 3.358 11.523
10 2.148 5.956 3.307 11.411
11 2.173 5.990 3.357 11.520
12 2.173 5.996 3.362 11.530
13 2.143 5.871 3.406 11.420
14 2.195 5.943 3.709 11.847
15 2.174 5.996 3.359 11.528
16 2.174 5.997 3.356 11.527
17 2.174 5.997 3.351 11.523
18 2.173 5.996 3.355 11.525
19 2.171 5.953 3.395 11.519
20 2.173 5.987 3.347 11.508
21 2.172 5.993 3.359 11.524
22 2.170 5.980 3.380 11.529
23 2.172 5.990 3.357 11.519
24 2.173 5.996 3.362 11.531
25 2.143 5.871 3.406 11.421
26 2.212 5.984 4.074 12.270
27 2.173 5.997 3.357 11.527
28 2.174 5.996 3.356 11.527
29 2.174 5.997 3.351 11.522
30 2.174 5.995 3.355 11.524
31 2.190 5.988 3.521 11.700
32 2.173 5.988 3.347 11.508
33 2.172 5.994 3.358 11.523
34 2.173 5.978 3.388 11.539
35 2.173 5.990 3.356 11.519
36 2.173 5.996 3.362 11.530
37 2.143 5.871 3.406 11.420
38 2.156 5.891 3.605 11.652
39 2.173 5.997 3.357 11.527
40 2.174 5.997 3.355 11.526
41 2.174 5.997 3.351 11.522
42 2.174 5.995 3.353 11.522
43 2.190 5.988 3.523 11.701
44 2.173 5.987 3.348 11.509
45 2.172 5.994 3.358 11.524
46 2.145 5.947 3.323 11.414
47 2.173 5.990 3.356 11.519
48 2.173 5.996 3.362 11.530
49 2.143 5.871 3.406 11.420
50 2.306 6.337 5.606 14.249
51 2.174 5.997 3.356 11.526
52 2.174 5.996 3.357 11.527
53 2.174 5.997 3.351 11.522
54 2.174 5.995 3.359 11.528
55 2.165 5.947 3.424 11.537
56 2.173 5.987 3.348 11.508
57 2.172 5.993 3.358 11.523
58 2.184 5.983 3.456 11.624
59 2.172 5.988 3.359 11.519
60 2.173 5.996 3.362 11.530
61 2.143 5.872 3.405 11.419
62 2.193 5.940 3.699 11.832
63 2.174 5.996 3.357 11.528
64 2.174 5.997 3.356 11.527
65 2.174 5.997 3.350 11.522
66 2.173 5.996 3.355 11.525
67 2.194 6.022 3.519 11.735
68 2.173 5.987 3.347 11.508
69 2.172 5.994 3.358 11.523
70 2.169 5.979 3.378 11.526
71 2.173 5.991 3.359 11.523
72 2.173 5.996 3.362 11.531
73 2.143 5.871 3.406 11.420
74 2.190 6.052 4.262 12.504
75 2.174 5.996 3.359 11.529
76 2.174 5.997 3.354 11.526
77 2.174 5.997 3.351 11.523
78 2.173 5.996 3.355 11.524
79 2.171 5.953 3.393 11.516
80 2.173 5.987 3.348 11.508
81 2.172 5.993 3.359 11.524
82 2.141 5.941 3.307 11.389
83 2.172 5.990 3.357 11.519
84 2.173 5.997 3.360 11.530
85 2.143 5.871 3.407 11.421
86 2.156 5.890 3.603 11.650
87 2.174 5.997 3.355 11.526
88 2.174 5.997 3.355 11.526
89 2.174 5.998 3.349 11.521
90 2.174 5.995 3.354 11.522
91 2.265 6.259 4.620 13.144
92 2.173 5.987 3.348 11.509
93 2.172 5.992 3.360 11.525
94 2.145 5.947 3.323 11.415
95 2.174 5.991 3.355 11.521
96 2.173 5.996 3.362 11.530
97 2.143 5.871 3.406 11.420
98 2.155 5.866 3.487 11.509
99 2.174 5.997 3.356 11.526
100 2.174 5.997 3.355 11.526
101 2.174 5.997 3.351 11.522
102 2.174 5.995 3.353 11.522
103 2.165 5.947 3.422 11.534
104 2.173 5.987 3.348 11.508
105 2.172 5.993 3.358 11.523
106 2.148 5.956 3.307 11.411
107 2.172 5.988 3.359 11.519
108 2.173 5.996 3.361 11.530
109 1.203 1.404 10.161 12.768
--------------------------------------------------
tot 235.79 647.28 380.34 1263.41
total amount of memory used by VASP MPI-rank0 436011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22858. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7808.142
User time (sec): 6668.223
System time (sec): 1139.918
Elapsed time (sec): 7829.150
Maximum memory used (kb): 909376.
Average memory used (kb): 0.
Minor page faults: 1358685
Major page faults: 0
Voluntary context switches: 102612