vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 10:17:37
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.084 0.200- 104 2.71 80 2.71 32 2.71 8 2.71
2 0.258 0.242 0.796- 43 2.47 7 2.50 19 2.73 55 2.99 38 3.03 10 3.05
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 0.113 0.053 0.757- 98 2.49 2 2.50 34 2.65 43 2.67 31 2.67 106 2.97 10 2.97
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 2.97 2 3.05 43 3.06
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 0.231 0.622 0.803- 31 2.17 109 2.40 26 2.43 19 2.57 55 2.69 67 2.80 86 2.93
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 0.752- 14 2.57 86 2.64 22 2.67 2 2.73 74 2.76 94 2.80 10 2.93 82 3.04
31 3.08 55 3.12
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 2.62 19 2.67 67 2.70 59 2.71 23 2.71 71 2.71 35 2.71 31 2.91
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 0.357 0.809 0.844- 109 0.55 14 2.43 62 2.45 67 3.04
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 0.115 0.769 0.758- 14 2.17 67 2.46 98 2.47 7 2.67 34 2.73 86 2.85 22 2.91 106 3.06
19 3.08
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- 67 2.12 7 2.65 47 2.71 11 2.71 71 2.71 35 2.71 31 2.73 43 2.73
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 0.579 0.246 0.807- 50 2.27 91 2.56 79 2.64 43 2.85 62 2.93 74 2.94 2 3.03 55 3.06
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 0.398 0.051 0.759- 62 2.17 67 2.46 2 2.47 7 2.67 34 2.73 38 2.85 70 2.92 10 3.06
79 3.09
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 2.79
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 0.761 0.406 0.806- 91 1.22 74 1.73 38 2.27 86 2.28
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 0.424 0.477 0.752- 58 2.53 22 2.62 14 2.69 91 2.91 2 2.99 38 3.06 67 3.08 19 3.12
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 2.53 55 2.53 59 2.71 71 2.71 95 2.71 107 2.71 91 2.94
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 0.546 0.936 0.802- 43 2.17 109 2.44 26 2.45 79 2.57 103 2.70 67 2.80 38 2.93
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 0.368 0.798 0.739- 34 2.12 31 2.46 43 2.46 22 2.70 70 2.70 14 2.80 62 2.80 71 3.04
26 3.04 55 3.08 109 3.09 103 3.09
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 2.63 79 2.67 67 2.70 47 2.71 71 2.71 83 2.71 107 2.71 43 2.92
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
67 3.04
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 0.888 0.278 0.795- 50 1.73 91 2.28 79 2.76 19 2.76 38 2.94 86 2.94 82 3.05
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 2.57 38 2.64 70 2.67 98 2.74 74 2.76 46 2.79 106 2.92 82 3.03
43 3.09
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 3.03 19 3.04 74 3.05
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 0.921 0.588 0.807- 50 2.28 91 2.56 19 2.64 31 2.85 14 2.93 74 2.94 98 3.03 103 3.06
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 0.439 0.767- 50 1.22 74 2.28 38 2.56 86 2.56 103 2.91 55 2.91 58 2.94
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 0.925 0.909 0.796- 31 2.47 7 2.49 79 2.74 103 3.00 86 3.03 106 3.06
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 0.689 0.742 0.752- 58 2.53 70 2.63 62 2.70 91 2.91 98 3.00 86 3.06 67 3.09
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 2.92 7 2.97 98 3.06 31 3.06
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 0.397 0.767 0.845- 26 0.55 14 2.40 62 2.44 67 3.09
-----------------------------------------------------------------------------
| |
| 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
0.257806510 0.242166560 0.795873510
0.082280690 0.084371910 0.526729400
0.248947360 0.251038580 0.472337980
0.082280690 0.084371910 0.417946570
0.248947360 0.251038580 0.581120810
0.113444580 0.053072830 0.757267110
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
0.231067880 0.621543820 0.802659340
0.082280690 0.417705250 0.526729400
0.248947360 0.584371910 0.472337980
0.082280690 0.417705250 0.417946570
0.248947360 0.584371910 0.581120810
0.093989970 0.442168130 0.752318590
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
0.357064680 0.808845540 0.844175660
0.082280690 0.751038580 0.526729400
0.248947360 0.917705250 0.472337980
0.082280690 0.751038580 0.417946570
0.248947360 0.917705250 0.581120810
0.115445600 0.768585280 0.758471650
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
0.578748460 0.245982680 0.806555420
0.415614030 0.084371910 0.526729400
0.582280690 0.251038580 0.472337980
0.415614030 0.084371910 0.417946570
0.582280690 0.251038580 0.581120810
0.397521200 0.051462620 0.758599400
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
0.760500500 0.405911110 0.806414040
0.415614030 0.417705250 0.526729400
0.582280690 0.584371910 0.472337980
0.415614030 0.417705250 0.417946570
0.582280690 0.584371910 0.581120810
0.423850360 0.477446670 0.751801360
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
0.545529050 0.935874900 0.802440750
0.415614030 0.751038580 0.526729400
0.582280690 0.917705250 0.472337980
0.415614030 0.751038580 0.417946570
0.582280690 0.917705250 0.581120810
0.368014680 0.798366560 0.738657510
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
0.888044490 0.278321180 0.795235110
0.748947360 0.084371910 0.526729400
0.915614030 0.251038580 0.472337980
0.748947360 0.084371910 0.417946570
0.915614030 0.251038580 0.581120810
0.725139840 0.073244420 0.752176630
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
0.921101140 0.587881210 0.806580380
0.748947360 0.417705250 0.526729400
0.915614030 0.584371910 0.472337980
0.748947360 0.417705250 0.417946570
0.915614030 0.584371910 0.581120810
0.728084090 0.438551090 0.766878350
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
0.925037460 0.908883220 0.796073140
0.748947360 0.751038580 0.526729400
0.915614030 0.917705250 0.472337980
0.748947360 0.751038580 0.417946570
0.915614030 0.917705250 0.581120810
0.689442280 0.742182820 0.751673800
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
0.397276220 0.766658380 0.844911710
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
0.25780651 0.24216656 0.79587351
0.08228069 0.08437191 0.52672940
0.24894736 0.25103858 0.47233798
0.08228069 0.08437191 0.41794657
0.24894736 0.25103858 0.58112081
0.11344458 0.05307283 0.75726711
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
0.23106788 0.62154382 0.80265934
0.08228069 0.41770525 0.52672940
0.24894736 0.58437191 0.47233798
0.08228069 0.41770525 0.41794657
0.24894736 0.58437191 0.58112081
0.09398997 0.44216813 0.75231859
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
0.35706468 0.80884554 0.84417566
0.08228069 0.75103858 0.52672940
0.24894736 0.91770525 0.47233798
0.08228069 0.75103858 0.41794657
0.24894736 0.91770525 0.58112081
0.11544560 0.76858528 0.75847165
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
0.57874846 0.24598268 0.80655542
0.41561403 0.08437191 0.52672940
0.58228069 0.25103858 0.47233798
0.41561403 0.08437191 0.41794657
0.58228069 0.25103858 0.58112081
0.39752120 0.05146262 0.75859940
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
0.76050050 0.40591111 0.80641404
0.41561403 0.41770525 0.52672940
0.58228069 0.58437191 0.47233798
0.41561403 0.41770525 0.41794657
0.58228069 0.58437191 0.58112081
0.42385036 0.47744667 0.75180136
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
0.54552905 0.93587490 0.80244075
0.41561403 0.75103858 0.52672940
0.58228069 0.91770525 0.47233798
0.41561403 0.75103858 0.41794657
0.58228069 0.91770525 0.58112081
0.36801468 0.79836656 0.73865751
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
0.88804449 0.27832118 0.79523511
0.74894736 0.08437191 0.52672940
0.91561403 0.25103858 0.47233798
0.74894736 0.08437191 0.41794657
0.91561403 0.25103858 0.58112081
0.72513984 0.07324442 0.75217663
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
0.92110114 0.58788121 0.80658038
0.74894736 0.41770525 0.52672940
0.91561403 0.58437191 0.47233798
0.74894736 0.41770525 0.41794657
0.91561403 0.58437191 0.58112081
0.72808409 0.43855109 0.76687835
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
0.92503746 0.90888322 0.79607314
0.74894736 0.75103858 0.52672940
0.91561403 0.91770525 0.47233798
0.74894736 0.75103858 0.41794657
0.91561403 0.91770525 0.58112081
0.68944228 0.74218282 0.75167380
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
0.39727622 0.76665838 0.84491171
position of ions in cartesian coordinates (Angst):
0.77316367 0.79281415 5.76951939
2.42252012 2.27555683 22.91582474
0.77316367 0.79281415 15.16627763
2.33927370 2.35892418 13.60016916
0.77316367 0.79281415 12.03406097
2.33927370 2.35892418 16.73238582
1.06600015 0.49870734 21.80421908
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
2.17126631 5.84043595 23.11121117
0.77316367 3.92503421 15.16627763
2.33927370 5.49114415 13.60016916
0.77316367 3.92503421 12.03406097
2.33927370 5.49114415 16.73238582
0.88319179 4.15490358 21.66173486
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
3.35521540 7.60044653 24.30660303
0.77316367 7.05725418 15.16627763
2.33927370 8.62336421 13.60016916
0.77316367 7.05725418 12.03406097
2.33927370 8.62336421 16.73238582
1.08480305 7.22213456 21.83890176
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
5.43830250 2.31141561 23.22339217
3.90538373 0.79281415 15.16627763
5.47149367 2.35892418 13.60016916
3.90538373 0.79281415 12.03406097
5.47149367 2.35892418 16.73238582
3.73537156 0.48357674 21.84258010
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
7.14616463 3.81420869 23.21932138
3.90538373 3.92503421 15.16627763
5.47149367 5.49114415 13.60016916
3.90538373 3.92503421 12.03406097
5.47149367 5.49114415 16.73238582
3.98277772 4.48640403 21.64684210
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
5.12615100 8.79409824 23.10491725
3.90538373 7.05725418 15.16627763
5.47149367 8.62336421 13.60016916
3.90538373 7.05725418 12.03406097
5.47149367 8.62336421 16.73238582
3.45810882 7.50197912 21.26838728
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
8.34465214 2.61528950 22.89744309
7.03760370 0.79281415 15.16627763
8.60371373 2.35892418 13.60016916
7.03760370 0.79281415 12.03406097
8.60371373 2.35892418 16.73238582
6.81389253 0.68825291 21.65764736
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
8.65527424 5.52411985 23.22411086
7.03760370 3.92503421 15.16627763
8.60371373 5.49114415 13.60016916
7.03760370 3.92503421 12.03406097
8.60371373 5.49114415 16.73238582
6.84155865 4.12091549 22.08095840
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
8.69226250 8.54046660 22.92157274
7.03760370 7.05725418 15.16627763
8.60371373 8.62336421 13.60016916
7.03760370 7.05725418 12.03406097
8.60371373 8.62336421 16.73238582
6.47845469 6.97403962 21.64316923
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
3.73306957 7.20402813 24.32779634
--------------------------------------------------------------------------------------------------------
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 436006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22853. 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 623 (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 0.0374: real time 0.0374
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2831: real time 0.2830
SETDIJ: cpu time 0.0861: real time 0.0861
EDDAV: cpu time 127.5908: real time 127.6678
DOS: cpu time 0.0061: real time 0.0061
--------------------------------------------
LOOP: cpu time 127.9699: real time 128.0467
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.1487610E+05 (-0.7110945E+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 = 475085.04391892
-Hartree energ DENC = -667693.33106280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.29112923
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00570793
eigenvalues EBANDS = -13344.44006908
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14876.09891200 eV
energy without entropy = 14876.10461993 energy(sigma->0) = 14876.10081465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 119.3672: real time 119.4454
DOS: cpu time 0.0058: real time 0.0058
--------------------------------------------
LOOP: cpu time 119.3734: real time 119.4516
eigenvalue-minimisations : 7880
total energy-change (2. order) :-0.1383974E+05 (-0.1332271E+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 = 475085.04391892
-Hartree energ DENC = -667693.33106280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.29112923
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00025882
eigenvalues EBANDS = -27184.19012276
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.35430743 eV
energy without entropy = 1036.35456625 energy(sigma->0) = 1036.35439371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 149.8305: real time 149.8871
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 149.8358: real time 149.8924
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.7353944E+03 (-0.6947147E+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 = 475085.04391892
-Hartree energ DENC = -667693.33106280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.29112923
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.11148362
eigenvalues EBANDS = -27919.47327550
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.95992989 eV
energy without entropy = 301.07141351 energy(sigma->0) = 300.99709110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 139.2269: real time 139.2806
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 139.2316: real time 139.2853
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.3522933E+02 (-0.3377313E+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 = 475085.04391892
-Hartree energ DENC = -667693.33106280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.29112923
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.15665133
eigenvalues EBANDS = -27954.65744130
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 265.73059638 eV
energy without entropy = 265.88724772 energy(sigma->0) = 265.78281349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 144.2262: real time 144.2792
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7044: real time 0.7108
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 144.9451: real time 145.0046
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.2056036E+01 (-0.2019389E+01)
number of electron 1526.0003208 magnetization
augmentation part 260.9781711 magnetization
Broyden mixing:
rms(total) = 0.30526E+03 rms(broyden)= 0.30526E+03
rms(prec ) = 0.30528E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -667693.33106280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7283.29112923
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.14512236
eigenvalues EBANDS = -27956.72500654
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.67456012 eV
energy without entropy = 263.81968248 energy(sigma->0) = 263.72293424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2073: real time 0.2073
SETDIJ: cpu time 0.0918: real time 0.0918
EDDAV: cpu time 152.9487: real time 152.9848
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6760: real time 0.6828
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 153.9424: real time 153.9854
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.7650682E+03 (-0.3998285E+03)
number of electron 1526.0006355 magnetization
augmentation part 279.8375666 magnetization
Broyden mixing:
rms(total) = 0.13218E+03 rms(broyden)= 0.13218E+03
rms(prec ) = 0.13735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
1.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669005.91945602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.43074374
PAW double counting = 6606432.98669993 -6604724.30995389
entropy T*S EENTRO = 0.02209012
eigenvalues EBANDS = -27091.11973073
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.39367738 eV
energy without entropy = -501.41576750 energy(sigma->0) = -501.40104075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2074: real time 0.2073
SETDIJ: cpu time 0.0832: real time 0.0832
EDDAV: cpu time 158.6072: real time 158.6463
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5530: real time 0.5599
MIXING: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 159.4625: real time 159.5084
eigenvalue-minimisations : 11592
total energy-change (2. order) :-0.1292207E+06 (-0.1493282E+06)
number of electron 1526.0003186 magnetization
augmentation part 265.9224308 magnetization
Broyden mixing:
rms(total) = 0.28049E+03 rms(broyden)= 0.28049E+03
rms(prec ) = 0.31757E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
1.7105 0.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -658284.26665036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7233.00370458
PAW double counting = 18487872.19146021-18486134.68693417
entropy T*S EENTRO = 0.00337287
eigenvalues EBANDS = -167079.86487300
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129722.10399040 eV
energy without entropy = -129722.10736327 energy(sigma->0) = -129722.10511469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1576: real time 0.1575
SETDIJ: cpu time 0.0561: real time 0.0561
EDDAV: cpu time 140.5076: real time 140.5675
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5426: real time 0.5485
MIXING: cpu time 0.0079: real time 0.0079
--------------------------------------------
LOOP: cpu time 141.2758: real time 141.3415
eigenvalue-minimisations : 10444
total energy-change (2. order) : 0.4928798E+05 (-0.6232333E+04)
number of electron 1526.0004234 magnetization
augmentation part 293.0307558 magnetization
Broyden mixing:
rms(total) = 0.35314E+03 rms(broyden)= 0.35314E+03
rms(prec ) = 0.38200E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
1.6888 0.0499 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -651364.74333323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7173.44808172
PAW double counting = 20052771.67195286-20051160.94614771
entropy T*S EENTRO = 0.01563564
eigenvalues EBANDS = -124525.08594816
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80434.12382943 eV
energy without entropy = -80434.13946507 energy(sigma->0) = -80434.12904131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1546: real time 0.1546
SETDIJ: cpu time 0.0556: real time 0.0556
EDDAV: cpu time 155.4656: real time 155.5112
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6119: real time 0.6177
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 156.3015: real time 156.3528
eigenvalue-minimisations : 11824
total energy-change (2. order) : 0.5580826E+04 (-0.1017304E+04)
number of electron 1526.0003775 magnetization
augmentation part 284.9410361 magnetization
Broyden mixing:
rms(total) = 0.36795E+03 rms(broyden)= 0.36795E+03
rms(prec ) = 0.39686E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.4051 0.2234 0.2234 0.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -654003.63991952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7180.52075488
PAW double counting = 18198768.23236381-18197136.66548971
entropy T*S EENTRO = -0.00864533
eigenvalues EBANDS = -116333.25277411
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74853.29778053 eV
energy without entropy = -74853.28913520 energy(sigma->0) = -74853.29489875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1622: real time 0.1622
SETDIJ: cpu time 0.0558: real time 0.0558
EDDAV: cpu time 148.7347: real time 148.7710
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5744: real time 0.5810
MIXING: cpu time 0.0104: real time 0.0105
--------------------------------------------
LOOP: cpu time 149.5413: real time 149.5841
eigenvalue-minimisations : 11232
total energy-change (2. order) : 0.3011269E+05 (-0.1717238E+03)
number of electron 1526.0003300 magnetization
augmentation part 282.7731782 magnetization
Broyden mixing:
rms(total) = 0.35151E+03 rms(broyden)= 0.35151E+03
rms(prec ) = 0.38079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4749
1.3421 0.3399 0.3399 0.1973 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -659124.25851373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7172.74052235
PAW double counting = 12349671.41331903-12348040.51229198
entropy T*S EENTRO = -0.00064615
eigenvalues EBANDS = -81091.50876194
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44740.61044295 eV
energy without entropy = -44740.60979680 energy(sigma->0) = -44740.61022756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1600: real time 0.1599
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 151.0971: real time 151.1481
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6171: real time 0.6247
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 151.9410: real time 151.9996
eigenvalue-minimisations : 11328
total energy-change (2. order) : 0.2985334E+05 (-0.2373035E+04)
number of electron 1526.0003998 magnetization
augmentation part 294.3528915 magnetization
Broyden mixing:
rms(total) = 0.23630E+03 rms(broyden)= 0.23629E+03
rms(prec ) = 0.26078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
1.8215 0.4799 0.4799 0.2257 0.3925 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662551.12216929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7182.99666372
PAW double counting = 10545406.31851495-10543723.24971612
entropy T*S EENTRO = 0.02950244
eigenvalues EBANDS = -47873.75454476
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14887.26581959 eV
energy without entropy = -14887.29532204 energy(sigma->0) = -14887.27565374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1572: real time 0.1572
SETDIJ: cpu time 0.0566: real time 0.0566
EDDAV: cpu time 160.9424: real time 160.9919
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.5600: real time 0.5701
MIXING: cpu time 0.0108: real time 0.0108
--------------------------------------------
LOOP: cpu time 161.7323: real time 161.7919
eigenvalue-minimisations : 12380
total energy-change (2. order) : 0.1124556E+05 (-0.2992081E+05)
number of electron 1526.0007860 magnetization
augmentation part 313.0944491 magnetization
Broyden mixing:
rms(total) = 0.73267E+02 rms(broyden)= 0.73253E+02
rms(prec ) = 0.90601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5542
1.8662 0.4697 0.4697 0.5064 0.2261 0.1706 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -663279.99244588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7224.05106597
PAW double counting = 16086050.14407342-16084259.13325500
entropy T*S EENTRO = -0.00541117
eigenvalues EBANDS = -36048.28347738
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3641.70352058 eV
energy without entropy = -3641.69810941 energy(sigma->0) = -3641.70171686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1667: real time 0.1667
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 123.1936: real time 123.2716
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6372: real time 0.6457
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 124.0677: real time 124.1541
eigenvalue-minimisations : 8448
total energy-change (2. order) :-0.2956857E+04 (-0.2806970E+04)
number of electron 1526.0007663 magnetization
augmentation part 298.2346218 magnetization
Broyden mixing:
rms(total) = 0.73337E+02 rms(broyden)= 0.73336E+02
rms(prec ) = 0.96363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5267
1.8198 0.5634 0.2262 0.4340 0.4340 0.2007 0.2680 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -665236.88040540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.49806127
PAW double counting = 16008415.82881798-16006619.85466527
entropy T*S EENTRO = 0.03086736
eigenvalues EBANDS = -37054.69958834
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6598.56098295 eV
energy without entropy = -6598.59185031 energy(sigma->0) = -6598.57127207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1990: real time 0.1989
SETDIJ: cpu time 0.0784: real time 0.0784
EDDAV: cpu time 122.6561: real time 122.7035
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6458: real time 0.6577
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 123.5991: real time 123.6584
eigenvalue-minimisations : 8304
total energy-change (2. order) : 0.6888536E+03 (-0.1344459E+03)
number of electron 1526.0007792 magnetization
augmentation part 301.3944055 magnetization
Broyden mixing:
rms(total) = 0.78922E+02 rms(broyden)= 0.78922E+02
rms(prec ) = 0.99863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
3.0123 1.3408 0.2262 0.4109 0.4109 0.5000 0.5000 0.2919 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664479.93402140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7222.26327221
PAW double counting = 14927860.53072380-14926047.37014240
entropy T*S EENTRO = -0.34296649
eigenvalues EBANDS = -37136.37022499
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5909.70742981 eV
energy without entropy = -5909.36446332 energy(sigma->0) = -5909.59310764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1994: real time 0.1994
SETDIJ: cpu time 0.0823: real time 0.0823
EDDAV: cpu time 143.4414: real time 143.4867
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6809: real time 0.6886
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 144.4265: real time 144.4794
eigenvalue-minimisations : 9852
total energy-change (2. order) : 0.5334615E+04 (-0.1188364E+04)
number of electron 1526.0006858 magnetization
augmentation part 286.2230759 magnetization
Broyden mixing:
rms(total) = 0.16169E+03 rms(broyden)= 0.16169E+03
rms(prec ) = 0.16346E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
2.9882 0.7726 0.7726 0.2261 0.4141 0.4141 0.4167 0.2092 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -665495.90336490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7223.71798187
PAW double counting = 14570907.83063730-14568976.79547100
entropy T*S EENTRO = -0.06283815
eigenvalues EBANDS = -30905.39489878
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -575.09202419 eV
energy without entropy = -575.02918604 energy(sigma->0) = -575.07107814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2199: real time 0.2199
SETDIJ: cpu time 0.0944: real time 0.0943
EDDAV: cpu time 144.9152: real time 144.9734
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6947: real time 0.7022
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 145.9487: real time 146.0143
eigenvalue-minimisations : 9736
total energy-change (2. order) :-0.1482111E+04 (-0.2272569E+04)
number of electron 1526.0006404 magnetization
augmentation part 288.3934027 magnetization
Broyden mixing:
rms(total) = 0.12794E+03 rms(broyden)= 0.12794E+03
rms(prec ) = 0.13317E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.7469 0.7410 0.7410 0.2261 0.4125 0.4125 0.3935 0.3935 0.2094 0.2788
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -660956.12443348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.87717042
PAW double counting = 20136638.58944850-20134764.62776041
entropy T*S EENTRO = 0.04094665
eigenvalues EBANDS = -36858.47477179
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2057.20347065 eV
energy without entropy = -2057.24441730 energy(sigma->0) = -2057.21711954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2339: real time 0.2338
SETDIJ: cpu time 0.0995: real time 0.0995
EDDAV: cpu time 135.4413: real time 135.5012
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6705: real time 0.6801
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 136.4697: real time 136.5392
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.5049206E+03 (-0.3905443E+03)
number of electron 1526.0005450 magnetization
augmentation part 290.3759802 magnetization
Broyden mixing:
rms(total) = 0.10595E+03 rms(broyden)= 0.10595E+03
rms(prec ) = 0.11260E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
2.5024 0.7680 0.7680 0.2261 0.4075 0.4075 0.4102 0.4102 0.2782 0.2108
0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662359.17094755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7204.45281828
PAW double counting = 21232233.28884319-21230405.91990779
entropy T*S EENTRO = -0.17333860
eigenvalues EBANDS = -34896.27630337
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.28290637 eV
energy without entropy = -1552.10956777 energy(sigma->0) = -1552.22512684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2215: real time 0.2214
SETDIJ: cpu time 0.0971: real time 0.0970
EDDAV: cpu time 131.4472: real time 131.4943
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6999: real time 0.7075
MIXING: cpu time 0.0190: real time 0.0190
--------------------------------------------
LOOP: cpu time 132.4903: real time 132.5450
eigenvalue-minimisations : 9056
total energy-change (2. order) : 0.2643025E+03 (-0.1097459E+03)
number of electron 1526.0006198 magnetization
augmentation part 290.2373158 magnetization
Broyden mixing:
rms(total) = 0.84323E+02 rms(broyden)= 0.84323E+02
rms(prec ) = 0.91168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
2.4198 0.7650 0.7650 0.2261 0.3951 0.3951 0.3470 0.3470 0.4079 0.4079
0.3172 0.2091 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -661988.87466463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.24597711
PAW double counting = 21218533.34278605-21216745.58762483
entropy T*S EENTRO = 0.11426896
eigenvalues EBANDS = -34959.73708672
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1287.98041460 eV
energy without entropy = -1288.09468356 energy(sigma->0) = -1288.01850425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2045: real time 0.2045
SETDIJ: cpu time 0.0890: real time 0.0890
EDDAV: cpu time 133.5907: real time 133.6410
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.7133: real time 0.7206
MIXING: cpu time 0.0236: real time 0.0237
--------------------------------------------
LOOP: cpu time 134.6268: real time 134.6843
eigenvalue-minimisations : 9080
total energy-change (2. order) : 0.3767615E+02 (-0.1374245E+02)
number of electron 1526.0005698 magnetization
augmentation part 291.4989995 magnetization
Broyden mixing:
rms(total) = 0.80021E+02 rms(broyden)= 0.80020E+02
rms(prec ) = 0.88220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5359
2.4063 0.7065 0.7065 0.2261 0.4694 0.4694 0.3913 0.3913 0.4174 0.4174
0.3020 0.2108 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662560.79308658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.74362585
PAW double counting = 21115150.20481299-21113379.97568101
entropy T*S EENTRO = -0.03209148
eigenvalues EBANDS = -34329.96777396
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.30426473 eV
energy without entropy = -1250.27217325 energy(sigma->0) = -1250.29356757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2185: real time 0.2184
SETDIJ: cpu time 0.0961: real time 0.0961
EDDAV: cpu time 129.7381: real time 129.7966
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7127: real time 0.7192
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 130.7990: real time 130.8639
eigenvalue-minimisations : 8608
total energy-change (2. order) :-0.9970213E+01 (-0.3107911E+01)
number of electron 1526.0006432 magnetization
augmentation part 291.3336898 magnetization
Broyden mixing:
rms(total) = 0.79307E+02 rms(broyden)= 0.79307E+02
rms(prec ) = 0.86682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5055
2.4047 0.6947 0.6947 0.2261 0.4787 0.4787 0.4052 0.4052 0.4162 0.4162
0.3038 0.2105 0.1924 0.1924 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662355.83058612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7199.64213476
PAW double counting = 20853180.26893443-20851407.28300726
entropy T*S EENTRO = 0.03636760
eigenvalues EBANDS = -34548.62425043
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1260.27447757 eV
energy without entropy = -1260.31084517 energy(sigma->0) = -1260.28660010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2330: real time 0.2330
SETDIJ: cpu time 0.0985: real time 0.0985
EDDAV: cpu time 129.0379: real time 129.0908
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6957: real time 0.7058
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 130.0922: real time 130.1551
eigenvalue-minimisations : 8432
total energy-change (2. order) :-0.3517335E+02 (-0.5265600E+00)
number of electron 1526.0006138 magnetization
augmentation part 291.6413972 magnetization
Broyden mixing:
rms(total) = 0.79213E+02 rms(broyden)= 0.79213E+02
rms(prec ) = 0.86997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5309
2.4132 0.6344 0.6344 0.7162 0.7162 0.2261 0.4128 0.4128 0.4156 0.4156
0.3001 0.3001 0.3062 0.2116 0.1891 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662489.62217242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7199.66267330
PAW double counting = 20766260.43588040-20764487.53601708
entropy T*S EENTRO = -0.01830721
eigenvalues EBANDS = -34449.88581362
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1295.44782716 eV
energy without entropy = -1295.42951996 energy(sigma->0) = -1295.44172476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2210: real time 0.2210
SETDIJ: cpu time 0.1058: real time 0.1058
EDDAV: cpu time 131.6343: real time 131.6903
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7182: real time 0.7275
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 132.7105: real time 132.7758
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.1719797E+02 (-0.1127915E+00)
number of electron 1526.0006173 magnetization
augmentation part 291.4729124 magnetization
Broyden mixing:
rms(total) = 0.79199E+02 rms(broyden)= 0.79199E+02
rms(prec ) = 0.86867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.4203 1.1386 1.1386 0.8470 0.8470 0.2261 0.4065 0.4065 0.4277 0.4277
0.4398 0.4398 0.2899 0.2899 0.2112 0.2266 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -662552.04753253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7200.40988059
PAW double counting = 20699662.87895071-20697888.32338795
entropy T*S EENTRO = -0.05423195
eigenvalues EBANDS = -34407.02540826
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1312.64579993 eV
energy without entropy = -1312.59156798 energy(sigma->0) = -1312.62772262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2245: real time 0.2245
SETDIJ: cpu time 0.1006: real time 0.1005
EDDAV: cpu time 130.0683: real time 130.1402
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7087: real time 0.7158
MIXING: cpu time 0.0254: real time 0.0254
--------------------------------------------
LOOP: cpu time 131.1334: real time 131.2123
eigenvalue-minimisations : 8224
total energy-change (2. order) :-0.1088863E+04 (-0.1926189E+02)
number of electron 1526.0005645 magnetization
augmentation part 296.7410115 magnetization
Broyden mixing:
rms(total) = 0.68239E+02 rms(broyden)= 0.68238E+02
rms(prec ) = 0.81854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
2.4276 1.1704 1.1704 0.8553 0.8553 0.2261 0.4064 0.4064 0.4312 0.4312
0.4396 0.4396 0.2854 0.2854 0.2109 0.2317 0.1654 0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -663974.74786885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.93581796
PAW double counting = 20211665.64608074-20209895.57958637
entropy T*S EENTRO = 0.02988772
eigenvalues EBANDS = -34079.30952438
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2401.50926372 eV
energy without entropy = -2401.53915144 energy(sigma->0) = -2401.51922629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2156: real time 0.2157
SETDIJ: cpu time 0.0941: real time 0.0941
EDDAV: cpu time 130.3351: real time 130.3920
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.6605: real time 0.6676
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 131.3407: real time 131.4048
eigenvalue-minimisations : 8168
total energy-change (2. order) :-0.1086980E+02 (-0.2371568E+01)
number of electron 1526.0005681 magnetization
augmentation part 297.0798092 magnetization
Broyden mixing:
rms(total) = 0.65572E+02 rms(broyden)= 0.65571E+02
rms(prec ) = 0.79673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
2.3924 1.2290 1.2290 0.8785 0.8785 0.2261 0.4065 0.4065 0.4365 0.4365
0.4183 0.4183 0.2869 0.2869 0.2299 0.2111 0.1611 0.1611 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664006.45991054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7211.41167193
PAW double counting = 20213201.40617906-20211430.85572650
entropy T*S EENTRO = 0.03609157
eigenvalues EBANDS = -34059.43329911
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2412.37906412 eV
energy without entropy = -2412.41515569 energy(sigma->0) = -2412.39109464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2204: real time 0.2204
SETDIJ: cpu time 0.1028: real time 0.1027
EDDAV: cpu time 143.6241: real time 143.6815
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7036: real time 0.7124
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 144.6864: real time 144.7525
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.1700631E+03 (-0.3867170E+01)
number of electron 1526.0005645 magnetization
augmentation part 296.6559570 magnetization
Broyden mixing:
rms(total) = 0.49550E+02 rms(broyden)= 0.49550E+02
rms(prec ) = 0.67128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5571
2.4118 1.1973 1.1973 0.8963 0.8963 0.4066 0.4066 0.2261 0.4421 0.4421
0.4084 0.4084 0.2921 0.2921 0.2112 0.2367 0.2218 0.1663 0.1908 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664585.85878819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.51955321
PAW double counting = 21060696.17789533-21058939.81065648
entropy T*S EENTRO = 0.03152695
eigenvalues EBANDS = -33299.89138961
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2242.31592933 eV
energy without entropy = -2242.34745627 energy(sigma->0) = -2242.32643831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2230: real time 0.2230
SETDIJ: cpu time 0.0961: real time 0.0961
EDDAV: cpu time 146.1864: real time 146.2381
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.6749: real time 0.6820
MIXING: cpu time 0.0410: real time 0.0409
--------------------------------------------
LOOP: cpu time 147.2274: real time 147.2861
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.1152555E+03 (-0.9441635E+00)
number of electron 1526.0005657 magnetization
augmentation part 296.3788814 magnetization
Broyden mixing:
rms(total) = 0.53169E+02 rms(broyden)= 0.53169E+02
rms(prec ) = 0.69650E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
2.4112 1.1948 1.1948 0.8906 0.8906 0.4066 0.4066 0.2261 0.4409 0.4409
0.4097 0.4097 0.2949 0.2949 0.2415 0.2110 0.2277 0.1662 0.1856 0.1856
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664355.44920619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.22179783
PAW double counting = 20592295.65455355-20590531.21540505
entropy T*S EENTRO = 0.11931363
eigenvalues EBANDS = -33653.41837505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2357.57139182 eV
energy without entropy = -2357.69070546 energy(sigma->0) = -2357.61116303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2834: real time 0.2833
SETDIJ: cpu time 0.1056: real time 0.1055
EDDAV: cpu time 133.4461: real time 133.4959
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7060: real time 0.7132
MIXING: cpu time 0.0288: real time 0.0288
--------------------------------------------
LOOP: cpu time 134.5757: real time 134.6326
eigenvalue-minimisations : 8312
total energy-change (2. order) : 0.4434367E+02 (-0.1082974E+00)
number of electron 1526.0005655 magnetization
augmentation part 296.2344440 magnetization
Broyden mixing:
rms(total) = 0.53364E+02 rms(broyden)= 0.53364E+02
rms(prec ) = 0.69720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
2.4112 1.1957 1.1957 0.8902 0.8902 0.4066 0.4066 0.4412 0.4412 0.2261
0.4093 0.4093 0.2202 0.2085 0.2085 0.2949 0.2949 0.1662 0.2426 0.2268
0.2111 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664360.85038684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.12677158
PAW double counting = 20672804.24286085-20671040.06748756
entropy T*S EENTRO = 0.12434179
eigenvalues EBANDS = -33603.31974814
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2313.22771886 eV
energy without entropy = -2313.35206065 energy(sigma->0) = -2313.26916613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2183
SETDIJ: cpu time 0.0966: real time 0.0965
EDDAV: cpu time 141.9317: real time 141.9691
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6864: real time 0.6927
MIXING: cpu time 0.0329: real time 0.0329
--------------------------------------------
LOOP: cpu time 142.9721: real time 143.0157
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.1462170E+03 (-0.1982575E+00)
number of electron 1526.0005571 magnetization
augmentation part 296.1467279 magnetization
Broyden mixing:
rms(total) = 0.50190E+02 rms(broyden)= 0.50190E+02
rms(prec ) = 0.67368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5438
2.4272 1.2028 1.2028 0.8963 0.8963 0.4441 0.4441 0.2261 0.4062 0.4062
0.4359 0.4359 0.4163 0.4163 0.3047 0.3047 0.2988 0.2988 0.2645 0.2197
0.2120 0.1659 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664557.59153632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.72588716
PAW double counting = 21098786.82941161-21097024.65324266
entropy T*S EENTRO = 0.13618345
eigenvalues EBANDS = -33258.97331855
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2167.01068585 eV
energy without entropy = -2167.14686930 energy(sigma->0) = -2167.05608033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2118: real time 0.2117
SETDIJ: cpu time 0.1243: real time 0.1243
EDDAV: cpu time 124.6024: real time 124.6531
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 0.6707: real time 0.6792
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 125.6500: real time 125.7091
eigenvalue-minimisations : 7672
total energy-change (2. order) :-0.2692286E+03 (-0.4379200E+00)
number of electron 1526.0005442 magnetization
augmentation part 296.6796641 magnetization
Broyden mixing:
rms(total) = 0.51988E+02 rms(broyden)= 0.51988E+02
rms(prec ) = 0.69261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
2.4071 1.1996 1.1996 0.8913 0.8913 0.5585 0.2261 0.4068 0.4068 0.3829
0.3829 0.4345 0.4345 0.4166 0.4166 0.2975 0.2975 0.2973 0.2973 0.2565
0.2226 0.2116 0.1659 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664469.42902939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.79234931
PAW double counting = 20733019.59235436-20731256.72855533
entropy T*S EENTRO = 0.01111938
eigenvalues EBANDS = -33616.99344505
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2436.23927727 eV
energy without entropy = -2436.25039665 energy(sigma->0) = -2436.24298373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2013: real time 0.2012
SETDIJ: cpu time 0.1009: real time 0.1009
EDDAV: cpu time 136.5182: real time 136.5889
DOS: cpu time 0.0215: real time 0.0215
CHARGE: cpu time 0.7344: real time 0.7583
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 137.6161: real time 137.7106
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.5345851E+03 (-0.9494091E+00)
number of electron 1526.0005480 magnetization
augmentation part 296.6835606 magnetization
Broyden mixing:
rms(total) = 0.46089E+02 rms(broyden)= 0.46089E+02
rms(prec ) = 0.65089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5143
2.4082 1.2004 1.2004 0.8914 0.8914 0.5225 0.2261 0.4068 0.4068 0.3715
0.3715 0.4350 0.4350 0.4164 0.4164 0.2932 0.2932 0.2974 0.2974 0.2556
0.2229 0.2115 0.1659 0.1816 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664887.05177011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7215.01744659
PAW double counting = 21648570.24829407-21646813.09471491
entropy T*S EENTRO = -0.04077287
eigenvalues EBANDS = -32658.24861176
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1901.65419953 eV
energy without entropy = -1901.61342666 energy(sigma->0) = -1901.64060857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2238: real time 0.2238
SETDIJ: cpu time 0.0945: real time 0.0944
EDDAV: cpu time 125.5068: real time 125.5636
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6822: real time 0.6918
MIXING: cpu time 0.0409: real time 0.0409
--------------------------------------------
LOOP: cpu time 126.5537: real time 126.6201
eigenvalue-minimisations : 7840
total energy-change (2. order) :-0.5481018E+03 (-0.9981697E+00)
number of electron 1526.0005311 magnetization
augmentation part 298.2774875 magnetization
Broyden mixing:
rms(total) = 0.48898E+02 rms(broyden)= 0.48897E+02
rms(prec ) = 0.68547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5381
2.4015 1.1996 1.1996 0.8354 0.8979 0.8979 0.4932 0.4932 0.2261 0.4065
0.4065 0.3759 0.3759 0.4305 0.4305 0.4172 0.4172 0.2996 0.2996 0.2513
0.2278 0.2111 0.2271 0.2271 0.1658 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664674.37949225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.83897782
PAW double counting = 21142676.03652651-21140920.12321272
entropy T*S EENTRO = -0.15027956
eigenvalues EBANDS = -33417.49442809
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2449.75597883 eV
energy without entropy = -2449.60569927 energy(sigma->0) = -2449.70588564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2092: real time 0.2091
SETDIJ: cpu time 0.1095: real time 0.1095
EDDAV: cpu time 139.1675: real time 139.2090
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6856: real time 0.6934
MIXING: cpu time 0.0696: real time 0.0696
--------------------------------------------
LOOP: cpu time 140.2478: real time 140.2969
eigenvalue-minimisations : 9116
total energy-change (2. order) : 0.9310579E+02 (-0.4906481E+00)
number of electron 1526.0005250 magnetization
augmentation part 299.2207218 magnetization
Broyden mixing:
rms(total) = 0.47995E+02 rms(broyden)= 0.47995E+02
rms(prec ) = 0.68575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
2.4046 1.2124 1.2124 0.7864 0.7864 0.8896 0.8896 0.2261 0.4624 0.4624
0.4074 0.4074 0.4007 0.4007 0.4173 0.4173 0.4311 0.4311 0.3048 0.3048
0.2516 0.2328 0.2108 0.2279 0.2279 0.1655 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664900.88774340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.70691057
PAW double counting = 21201646.68058614-21199894.03948937
entropy T*S EENTRO = -0.07661252
eigenvalues EBANDS = -33093.54977231
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2356.65019142 eV
energy without entropy = -2356.57357890 energy(sigma->0) = -2356.62465391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3104: real time 0.3103
SETDIJ: cpu time 0.1081: real time 0.1081
EDDAV: cpu time 123.8582: real time 123.9198
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6747: real time 0.6819
MIXING: cpu time 0.0431: real time 0.0431
--------------------------------------------
LOOP: cpu time 124.9998: real time 125.0685
eigenvalue-minimisations : 7816
total energy-change (2. order) :-0.5292522E+03 (-0.3158133E+00)
number of electron 1526.0005277 magnetization
augmentation part 299.6746405 magnetization
Broyden mixing:
rms(total) = 0.49915E+02 rms(broyden)= 0.49915E+02
rms(prec ) = 0.70397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
2.4056 1.2047 1.2047 0.8577 0.8893 0.8893 0.5884 0.5884 0.2261 0.4233
0.4233 0.4076 0.4076 0.4330 0.4330 0.4174 0.4174 0.3820 0.3820 0.3058
0.3058 0.2567 0.2334 0.2107 0.2266 0.2266 0.1654 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664524.26376029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.34956453
PAW double counting = 20902409.01642890-20900658.79236818
entropy T*S EENTRO = 0.08671096
eigenvalues EBANDS = -33996.81492725
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2885.90242187 eV
energy without entropy = -2885.98913283 energy(sigma->0) = -2885.93132552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2089: real time 0.2089
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 134.8740: real time 134.9190
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.9284: real time 0.9353
MIXING: cpu time 0.0440: real time 0.0439
--------------------------------------------
LOOP: cpu time 136.1448: real time 136.1965
eigenvalue-minimisations : 8764
total energy-change (2. order) : 0.5117871E+03 (-0.2674127E+00)
number of electron 1526.0005326 magnetization
augmentation part 299.4316348 magnetization
Broyden mixing:
rms(total) = 0.47694E+02 rms(broyden)= 0.47694E+02
rms(prec ) = 0.68468E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.3923 1.2260 1.2260 1.0908 1.0908 0.8918 0.8918 0.5326 0.5326 0.2261
0.4081 0.4081 0.4591 0.4591 0.4361 0.4361 0.4364 0.4364 0.3533 0.3533
0.3069 0.3069 0.2698 0.2347 0.2106 0.2265 0.2265 0.1652 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664944.85414812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.67726498
PAW double counting = 21092119.93645637-21090367.83313357
entropy T*S EENTRO = -0.03830848
eigenvalues EBANDS = -33066.51940238
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2374.11534174 eV
energy without entropy = -2374.07703326 energy(sigma->0) = -2374.10257224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2267: real time 0.2266
SETDIJ: cpu time 0.0853: real time 0.0853
EDDAV: cpu time 126.8787: real time 126.9233
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6664: real time 0.6767
MIXING: cpu time 0.0437: real time 0.0436
--------------------------------------------
LOOP: cpu time 127.9061: real time 127.9609
eigenvalue-minimisations : 8064
total energy-change (2. order) :-0.3742023E+03 (-0.1447853E+00)
number of electron 1526.0005328 magnetization
augmentation part 299.6696238 magnetization
Broyden mixing:
rms(total) = 0.48365E+02 rms(broyden)= 0.48365E+02
rms(prec ) = 0.69296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
2.3979 1.8248 1.2332 1.2332 1.0457 1.0457 0.8865 0.8865 0.5303 0.5303
0.2261 0.4080 0.4080 0.5167 0.5167 0.4627 0.4627 0.4312 0.4312 0.3714
0.3714 0.3125 0.2962 0.2962 0.2346 0.2106 0.2266 0.2266 0.1652 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -664708.16790407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7214.19203999
PAW double counting = 20987743.96336282-20985993.03908804
entropy T*S EENTRO = 0.05320364
eigenvalues EBANDS = -33676.83519472
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2748.31765093 eV
energy without entropy = -2748.37085457 energy(sigma->0) = -2748.33538548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2097: real time 0.2097
SETDIJ: cpu time 0.1244: real time 0.1243
EDDAV: cpu time 132.9339: real time 132.9846
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6709: real time 0.6775
MIXING: cpu time 0.0417: real time 0.0417
--------------------------------------------
LOOP: cpu time 133.9855: real time 134.0427
eigenvalue-minimisations : 8508
total energy-change (2. order) : 0.1702786E+04 (-0.3371568E+01)
number of electron 1526.0005739 magnetization
augmentation part 296.0088130 magnetization
Broyden mixing:
rms(total) = 0.42837E+02 rms(broyden)= 0.42837E+02
rms(prec ) = 0.61524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
2.4132 1.9962 1.2596 1.2596 1.0979 1.0979 0.8972 0.8972 0.5340 0.5340
0.2261 0.5288 0.5288 0.4081 0.4081 0.4715 0.4715 0.4361 0.4361 0.3710
0.3710 0.3081 0.2980 0.2980 0.2340 0.2106 0.2263 0.2263 0.1709 0.1652
0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -665828.20799289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.19005327
PAW double counting = 21582953.48565381-21581206.12823420
entropy T*S EENTRO = -0.03298309
eigenvalues EBANDS = -30846.35399202
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1045.53156564 eV
energy without entropy = -1045.49858255 energy(sigma->0) = -1045.52057128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2205: real time 0.2205
SETDIJ: cpu time 0.0821: real time 0.0820
EDDAV: cpu time 141.5058: real time 141.5734
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.8336: real time 0.8423
MIXING: cpu time 0.0649: real time 0.0649
--------------------------------------------
LOOP: cpu time 142.7123: real time 142.7886
eigenvalue-minimisations : 9216
total energy-change (2. order) : 0.1093685E+03 (-0.9630238E+00)
number of electron 1526.0005737 magnetization
augmentation part 296.6195544 magnetization
Broyden mixing:
rms(total) = 0.43785E+02 rms(broyden)= 0.43785E+02
rms(prec ) = 0.62149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.4153 2.0811 1.2774 1.2774 1.1100 1.1100 0.8960 0.8960 0.5350 0.5350
0.2261 0.5303 0.5303 0.4081 0.4081 0.4704 0.4704 0.4345 0.4345 0.3697
0.3697 0.3069 0.2982 0.2982 0.2341 0.2106 0.2261 0.2261 0.1652 0.1709
0.1405 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -665906.91080714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.10573395
PAW double counting = 21400664.39593313-21398920.73007735
entropy T*S EENTRO = -0.00224343
eigenvalues EBANDS = -30651.53749271
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -936.16302408 eV
energy without entropy = -936.16078066 energy(sigma->0) = -936.16227628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2019: real time 0.2018
SETDIJ: cpu time 0.1165: real time 0.1164
EDDAV: cpu time 143.8032: real time 143.8567
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.7872: real time 0.7952
MIXING: cpu time 0.0711: real time 0.0711
--------------------------------------------
LOOP: cpu time 144.9859: real time 145.0474
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.5598648E+03 (-0.1402453E+01)
number of electron 1526.0005771 magnetization
augmentation part 294.1459566 magnetization
Broyden mixing:
rms(total) = 0.41185E+02 rms(broyden)= 0.41185E+02
rms(prec ) = 0.57938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
2.2468 2.4257 1.2995 1.2995 1.1491 1.1491 0.8887 0.8887 0.5463 0.5463
0.5887 0.5887 0.2261 0.4081 0.4081 0.5015 0.5015 0.4599 0.4599 0.4253
0.4253 0.3798 0.3798 0.3134 0.2968 0.2968 0.2269 0.2269 0.2349 0.2105
0.2105 0.1652 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -666457.28926898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7204.99817105
PAW double counting = 21665870.01977872-21664130.76452066
entropy T*S EENTRO = 0.04870680
eigenvalues EBANDS = -29534.82705773
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.29826134 eV
energy without entropy = -376.34696814 energy(sigma->0) = -376.31449694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2638: real time 0.2638
SETDIJ: cpu time 0.1233: real time 0.1233
EDDAV: cpu time 146.8291: real time 146.9179
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.6908: real time 0.6979
MIXING: cpu time 0.0488: real time 0.0488
--------------------------------------------
LOOP: cpu time 147.9634: real time 148.0593
eigenvalue-minimisations : 9400
total energy-change (2. order) :-0.2496820E+01 (-0.1907595E+01)
number of electron 1526.0005756 magnetization
augmentation part 295.4157168 magnetization
Broyden mixing:
rms(total) = 0.40009E+02 rms(broyden)= 0.40009E+02
rms(prec ) = 0.58368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
2.5489 2.4224 1.3497 1.3497 1.1890 1.1890 0.8862 0.8862 0.6664 0.6664
0.5455 0.5455 0.2261 0.4081 0.4081 0.5239 0.5239 0.4769 0.4769 0.4321
0.4321 0.3779 0.3779 0.3229 0.2943 0.2943 0.2338 0.2272 0.2272 0.2106
0.1652 0.1709 0.1996 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -666490.22751797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7201.58796800
PAW double counting = 22201139.29396145-22199411.22431100
entropy T*S EENTRO = 0.09823466
eigenvalues EBANDS = -29489.83934555
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.79508095 eV
energy without entropy = -378.89331561 energy(sigma->0) = -378.82782584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.4628: real time 0.4627
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 142.3662: real time 142.4607
DOS: cpu time 0.0072: real time 0.0072
CHARGE: cpu time 0.8725: real time 0.8803
MIXING: cpu time 0.0509: real time 0.0509
--------------------------------------------
LOOP: cpu time 143.8364: real time 143.9385
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.4641633E+03 (-0.6303399E+01)
number of electron 1526.0005826 magnetization
augmentation part 286.4976638 magnetization
Broyden mixing:
rms(total) = 0.34941E+02 rms(broyden)= 0.34940E+02
rms(prec ) = 0.45405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.9036 2.4454 1.3911 1.3911 1.1831 1.1831 0.8764 0.8764 0.6610 0.6610
0.5455 0.5455 0.2261 0.4081 0.4081 0.5254 0.5254 0.4791 0.4791 0.4256
0.4256 0.3756 0.3756 0.3306 0.2927 0.2927 0.2429 0.2429 0.2269 0.2269
0.2351 0.2106 0.1652 0.1709 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -666953.75572064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7195.12323114
PAW double counting = 22967253.28431244-22965541.64339434
entropy T*S EENTRO = 0.04238186
eigenvalues EBANDS = -28539.19854452
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.36819540 eV
energy without entropy = 85.32581354 energy(sigma->0) = 85.35406811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1918: real time 0.1918
SETDIJ: cpu time 0.0799: real time 0.0799
EDDAV: cpu time 129.3490: real time 129.4157
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.6341: real time 0.6424
MIXING: cpu time 0.0707: real time 0.0707
--------------------------------------------
LOOP: cpu time 130.3317: real time 130.4066
eigenvalue-minimisations : 9496
total energy-change (2. order) : 0.1274697E+03 (-0.9597182E+02)
number of electron 1526.0009947 magnetization
augmentation part 278.3501843 magnetization
Broyden mixing:
rms(total) = 0.37625E+02 rms(broyden)= 0.37619E+02
rms(prec ) = 0.39229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6248
3.3412 2.3822 1.4029 1.4029 1.1614 1.1614 0.8438 0.8438 0.5517 0.5517
0.2261 0.5309 0.5309 0.4081 0.4081 0.5082 0.5082 0.4653 0.4653 0.4282
0.4282 0.3796 0.3796 0.3639 0.3033 0.3033 0.2883 0.2883 0.2348 0.2106
0.2271 0.2271 0.1652 0.1709 0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -667687.77176645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.97209169
PAW double counting = 24635380.89289096-24633680.94405044
entropy T*S EENTRO = -0.01515823
eigenvalues EBANDS = -27660.81206305
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.83787394 eV
energy without entropy = 212.85303217 energy(sigma->0) = 212.84292668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2716: real time 0.2716
SETDIJ: cpu time 0.1013: real time 0.1013
EDDAV: cpu time 114.9582: real time 115.0160
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5683: real time 0.5746
MIXING: cpu time 0.0486: real time 0.0487
--------------------------------------------
LOOP: cpu time 115.9517: real time 116.0158
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.1999530E+04 (-0.7258080E+03)
number of electron 1526.0570682 magnetization
augmentation part 282.1410185 magnetization
Broyden mixing:
rms(total) = 0.79036E+02 rms(broyden)= 0.79035E+02
rms(prec ) = 0.89014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6125
3.4829 2.3986 1.3889 1.3889 1.1657 1.1657 0.8346 0.8346 0.5346 0.5346
0.2261 0.4643 0.4643 0.5184 0.5184 0.4080 0.4080 0.4782 0.4782 0.3173
0.3173 0.3794 0.3794 0.4526 0.4021 0.4021 0.2880 0.2880 0.2347 0.2272
0.2272 0.2106 0.2069 0.2069 0.1652 0.1709 0.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -668918.07339162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7188.33362464
PAW double counting = 27850415.68390789-27848725.89301782
entropy T*S EENTRO = -0.03225059
eigenvalues EBANDS = -28418.22713766
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1786.69233569 eV
energy without entropy = -1786.66008510 energy(sigma->0) = -1786.68158549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1678: real time 0.1677
SETDIJ: cpu time 0.0658: real time 0.0658
EDDAV: cpu time 112.8787: real time 112.9300
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5681: real time 0.5789
MIXING: cpu time 0.0530: real time 0.0530
--------------------------------------------
LOOP: cpu time 113.7372: real time 113.7992
eigenvalue-minimisations : 9808
total energy-change (2. order) :-0.1267529E+04 (-0.3347777E+03)
number of electron 1526.0162635 magnetization
augmentation part 279.3199589 magnetization
Broyden mixing:
rms(total) = 0.97425E+02 rms(broyden)= 0.97425E+02
rms(prec ) = 0.11359E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
3.3627 2.4322 1.4028 1.4028 1.1548 1.1548 0.8331 0.8331 0.5369 0.5369
0.2261 0.4391 0.4391 0.4080 0.4080 0.4919 0.4919 0.5096 0.4584 0.4584
0.3940 0.3940 0.3826 0.3826 0.3772 0.3772 0.0744 0.0744 0.2877 0.2877
0.2344 0.2106 0.2274 0.2274 0.2106 0.2106 0.1652 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669254.79285898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7185.15193930
PAW double counting = 28503164.58907508-28501480.71912709
entropy T*S EENTRO = 0.06857953
eigenvalues EBANDS = -29340.03480234
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3054.22126503 eV
energy without entropy = -3054.28984456 energy(sigma->0) = -3054.24412487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1788: real time 0.1787
SETDIJ: cpu time 0.0547: real time 0.0547
EDDAV: cpu time 120.3965: real time 120.4561
DOS: cpu time 0.0059: real time 0.0059
CHARGE: cpu time 0.6703: real time 0.6761
MIXING: cpu time 0.0871: real time 0.0871
--------------------------------------------
LOOP: cpu time 121.3940: real time 121.4592
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.4578389E+03 (-0.8179970E+02)
number of electron 1525.9987687 magnetization
augmentation part 277.4361532 magnetization
Broyden mixing:
rms(total) = 0.11128E+03 rms(broyden)= 0.11128E+03
rms(prec ) = 0.12567E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
3.2676 2.4067 1.4006 1.4006 1.1488 1.1488 0.8364 0.8364 0.5386 0.5386
0.2261 0.4228 0.4228 0.4080 0.4080 0.4640 0.4640 0.4402 0.4402 0.5099
0.4531 0.4531 0.3833 0.3833 0.3766 0.3766 0.0727 0.0727 0.2878 0.2878
0.2341 0.2106 0.2275 0.2275 0.2132 0.2132 0.1652 0.1709 0.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669085.51453007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7185.71663268
PAW double counting = 28476207.56441671-28474525.47849366
entropy T*S EENTRO = -0.08987955
eigenvalues EBANDS = -29050.09646996
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2596.38239438 eV
energy without entropy = -2596.29251483 energy(sigma->0) = -2596.35243453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2838: real time 0.2838
SETDIJ: cpu time 0.0932: real time 0.0933
EDDAV: cpu time 116.2025: real time 116.2594
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5494: real time 0.5552
MIXING: cpu time 0.0537: real time 0.0536
--------------------------------------------
LOOP: cpu time 117.1865: real time 117.2491
eigenvalue-minimisations : 9880
total energy-change (2. order) : 0.1647365E+03 (-0.4998555E+01)
number of electron 1526.0001802 magnetization
augmentation part 278.0298172 magnetization
Broyden mixing:
rms(total) = 0.10622E+03 rms(broyden)= 0.10622E+03
rms(prec ) = 0.12039E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5704
3.3655 2.4193 1.4004 1.4004 1.1497 1.1497 0.8256 0.8256 0.5386 0.5386
0.2261 0.4588 0.4588 0.5526 0.4080 0.4080 0.4915 0.4915 0.4539 0.4539
0.3699 0.3699 0.3827 0.3827 0.3700 0.3700 0.0728 0.0728 0.2872 0.2872
0.2343 0.2106 0.2275 0.2275 0.2113 0.2113 0.1709 0.1652 0.0868 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669079.77821283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7186.00490454
PAW double counting = 28152970.73956857-28151287.97013124
entropy T*S EENTRO = -0.23460209
eigenvalues EBANDS = -28891.92337935
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2431.64592294 eV
energy without entropy = -2431.41132085 energy(sigma->0) = -2431.56772224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1593: real time 0.1593
SETDIJ: cpu time 0.0565: real time 0.0565
EDDAV: cpu time 108.8486: real time 108.9011
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 0.5745: real time 0.5865
MIXING: cpu time 0.0494: real time 0.0494
--------------------------------------------
LOOP: cpu time 109.6917: real time 109.7560
eigenvalue-minimisations : 9520
total energy-change (2. order) :-0.6503089E+03 (-0.3729775E+01)
number of electron 1526.0014042 magnetization
augmentation part 276.2391176 magnetization
Broyden mixing:
rms(total) = 0.11952E+03 rms(broyden)= 0.11952E+03
rms(prec ) = 0.13568E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
3.3322 2.4033 1.3836 1.3836 1.1516 1.1516 0.8298 0.8298 0.5336 0.5336
0.4843 0.4843 0.2261 0.5059 0.5059 0.4080 0.4080 0.5388 0.4567 0.4567
0.3823 0.3823 0.3611 0.3611 0.3678 0.3678 0.0852 0.0852 0.2868 0.2868
0.2337 0.2106 0.2279 0.2279 0.2180 0.2180 0.1652 0.1709 0.1020 0.1020
0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669290.08015577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7185.41405130
PAW double counting = 28540619.95973009-28538938.58815029
entropy T*S EENTRO = 0.17889908
eigenvalues EBANDS = -29330.35509049
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3081.95478661 eV
energy without entropy = -3082.13368569 energy(sigma->0) = -3082.01441964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1737: real time 0.1736
SETDIJ: cpu time 0.0775: real time 0.0774
EDDAV: cpu time 102.4118: real time 102.4768
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.5444: real time 0.5567
MIXING: cpu time 0.0589: real time 0.0588
--------------------------------------------
LOOP: cpu time 103.2718: real time 103.3490
eigenvalue-minimisations : 9368
total energy-change (2. order) : 0.1021973E+03 (-0.8957910E+00)
number of electron 1526.0012776 magnetization
augmentation part 276.8876014 magnetization
Broyden mixing:
rms(total) = 0.11677E+03 rms(broyden)= 0.11677E+03
rms(prec ) = 0.13281E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5545
3.3316 2.3921 1.4100 1.4100 1.1475 1.1475 0.8280 0.8280 0.5371 0.5371
0.2261 0.4818 0.4818 0.4080 0.4080 0.5031 0.5031 0.5373 0.4554 0.4554
0.3608 0.3608 0.3836 0.3836 0.1623 0.1623 0.3688 0.3688 0.0607 0.1277
0.1277 0.2877 0.2877 0.2269 0.2269 0.2106 0.2311 0.2244 0.2244 0.1709
0.1652 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669211.95607835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.99338800
PAW double counting = 28219032.32480681-28217349.42702851
entropy T*S EENTRO = 0.02418004
eigenvalues EBANDS = -29307.23272310
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2979.75752564 eV
energy without entropy = -2979.78170568 energy(sigma->0) = -2979.76558565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1990: real time 0.1990
SETDIJ: cpu time 0.0767: real time 0.0766
EDDAV: cpu time 100.4640: real time 100.5370
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5458: real time 0.5592
MIXING: cpu time 0.0568: real time 0.0568
--------------------------------------------
LOOP: cpu time 101.3469: real time 101.4331
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.3655053E+02 (-0.3511017E+00)
number of electron 1526.0006226 magnetization
augmentation part 277.0658461 magnetization
Broyden mixing:
rms(total) = 0.11581E+03 rms(broyden)= 0.11581E+03
rms(prec ) = 0.13178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
3.2697 2.3608 1.4803 1.4803 1.1471 1.1471 0.8092 0.8092 0.5461 0.5461
0.5237 0.5237 0.2261 0.5171 0.5171 0.4081 0.4081 0.5545 0.4727 0.4727
0.2764 0.2764 0.3807 0.3807 0.3455 0.3455 0.3666 0.3666 0.0622 0.1409
0.1409 0.2856 0.2856 0.2528 0.2528 0.2348 0.2273 0.2273 0.2106 0.1652
0.1709 0.1713 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669211.75058146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7185.17926611
PAW double counting = 28055854.62806902-28054174.46722631
entropy T*S EENTRO = -0.01781222
eigenvalues EBANDS = -29268.29463916
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2943.20699455 eV
energy without entropy = -2943.18918233 energy(sigma->0) = -2943.20105714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1528: real time 0.1528
SETDIJ: cpu time 0.0545: real time 0.0545
EDDAV: cpu time 97.4386: real time 97.4923
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5412: real time 0.5472
MIXING: cpu time 0.0660: real time 0.0660
--------------------------------------------
LOOP: cpu time 98.2570: real time 98.3166
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.7606305E+03 (-0.7245448E+01)
number of electron 1526.0038785 magnetization
augmentation part 280.3682983 magnetization
Broyden mixing:
rms(total) = 0.91773E+02 rms(broyden)= 0.91773E+02
rms(prec ) = 0.10627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
3.2684 2.3614 1.4777 1.4777 1.1473 1.1473 0.8101 0.8101 0.5451 0.5451
0.5188 0.5188 0.2261 0.5161 0.5161 0.5523 0.4081 0.4081 0.4737 0.4737
0.2694 0.2694 0.3809 0.3809 0.3468 0.3468 0.3665 0.3665 0.0621 0.0385
0.1410 0.1410 0.2856 0.2856 0.2558 0.2558 0.2348 0.2273 0.2273 0.2106
0.1652 0.1709 0.1715 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -668686.75227250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.39131783
PAW double counting = 26724070.42640192-26722390.52151969
entropy T*S EENTRO = 0.02510016
eigenvalues EBANDS = -29031.66140795
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2182.57645077 eV
energy without entropy = -2182.60155093 energy(sigma->0) = -2182.58481749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1579: real time 0.1578
SETDIJ: cpu time 0.0485: real time 0.0484
EDDAV: cpu time 96.4049: real time 96.4575
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5137: real time 0.5200
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 97.1767: real time 97.2355
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.2039588E+02 (-0.6592237E+00)
number of electron 1526.0024715 magnetization
augmentation part 280.4885158 magnetization
Broyden mixing:
rms(total) = 0.91388E+02 rms(broyden)= 0.91388E+02
rms(prec ) = 0.10603E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
2.1605 1.6844 1.6844 1.3702 1.3702 1.0671 0.7659 0.7659 0.5378 0.5378
0.3554 0.3554 0.2148 0.2148 0.4763 0.4763 0.5184 0.5184 0.0821 0.0821
0.1429 0.1429 0.3734 0.3734 0.4293 0.0347 0.0347 0.3570 0.3570 0.3621
0.1280 0.2631 0.2631 0.2037 0.2037 0.2348 0.2348 0.2238 0.2238 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -668699.30979190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.32127690
PAW double counting = 26694502.00130715-26692822.64902808
entropy T*S EENTRO = 0.01481842
eigenvalues EBANDS = -29038.86683966
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2202.97232771 eV
energy without entropy = -2202.98714613 energy(sigma->0) = -2202.97726718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1395: real time 0.1395
SETDIJ: cpu time 0.0467: real time 0.0467
EDDAV: cpu time 102.1343: real time 102.1825
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.5008: real time 0.5062
MIXING: cpu time 0.0437: real time 0.0436
--------------------------------------------
LOOP: cpu time 102.8676: real time 102.9212
eigenvalue-minimisations : 9768
total energy-change (2. order) :-0.1400270E+05 (-0.6396953E+03)
number of electron 1526.6455047 magnetization
augmentation part 268.6870743 magnetization
Broyden mixing:
rms(total) = 0.23534E+03 rms(broyden)= 0.23534E+03
rms(prec ) = 0.24971E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
2.2043 1.6716 1.6716 1.3728 1.3728 0.9985 0.7642 0.7642 0.5438 0.5438
0.3853 0.3853 0.2139 0.2139 0.4668 0.4668 0.5100 0.5100 0.0898 0.0898
0.4433 0.3721 0.3721 0.1403 0.1403 0.0215 0.3667 0.3667 0.0279 0.0467
0.3565 0.1250 0.2090 0.2090 0.2617 0.2617 0.2307 0.2307 0.2268 0.2268
0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -670972.89300840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7189.15834828
PAW double counting = 30385729.63697474-30384073.28854751
entropy T*S EENTRO = -0.00044297
eigenvalues EBANDS = -40749.79752812
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16205.66827452 eV
energy without entropy = -16205.66783155 energy(sigma->0) = -16205.66812686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1491: real time 0.1491
SETDIJ: cpu time 0.0550: real time 0.0550
EDDAV: cpu time 101.2530: real time 101.3043
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5256: real time 0.5318
MIXING: cpu time 0.0511: real time 0.0510
--------------------------------------------
LOOP: cpu time 102.0373: real time 102.0948
eigenvalue-minimisations : 9656
total energy-change (2. order) :-0.2618596E+06 (-0.2309790E+06)
number of electron 1540.7961081 magnetization
augmentation part 269.9550647 magnetization
Broyden mixing:
rms(total) = 0.24505E+03 rms(broyden)= 0.24505E+03
rms(prec ) = 0.25946E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
2.2037 1.6684 1.6684 1.3697 1.3697 0.9890 0.7636 0.7636 0.5456 0.5456
0.3886 0.3886 0.4646 0.4646 0.5126 0.5126 0.2127 0.2127 0.4540 0.3730
0.3730 0.0938 0.0938 0.1403 0.1403 0.3638 0.3638 0.3546 0.0122 0.0122
0.0255 0.0474 0.1262 0.2115 0.2115 0.2629 0.2629 0.2300 0.2300 0.2276
0.2276 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -670875.49150342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7191.77295145
PAW double counting = 30616330.82550142-30614676.21873503
entropy T*S EENTRO = -0.11905798
eigenvalues EBANDS = -302707.54168272
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -278065.25659682 eV
energy without entropy = -278065.13753883 energy(sigma->0) = -278065.21691082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1476: real time 0.1475
SETDIJ: cpu time 0.0525: real time 0.0525
EDDAV: cpu time 103.0343: real time 103.0808
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.5062: real time 0.5171
MIXING: cpu time 0.0529: real time 0.0529
--------------------------------------------
LOOP: cpu time 103.7964: real time 103.8538
eigenvalue-minimisations : 9900
total energy-change (2. order) : 0.2370391E+06 (-0.5316876E+04)
number of electron 1528.9169533 magnetization
augmentation part 268.9779207 magnetization
Broyden mixing:
rms(total) = 0.24009E+03 rms(broyden)= 0.24009E+03
rms(prec ) = 0.25491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
2.2033 1.6721 1.6721 1.3721 1.3721 0.9626 0.7632 0.7632 0.5432 0.5432
0.4013 0.4013 0.4643 0.4643 0.5131 0.5131 0.2085 0.2085 0.4558 0.3753
0.3753 0.0912 0.0912 0.1398 0.1398 0.3638 0.3638 0.3543 0.0323 0.0323
0.0254 0.0254 0.0445 0.1264 0.2120 0.2120 0.2631 0.2631 0.2289 0.2289
0.2290 0.2290 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -670809.37275168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.87409274
PAW double counting = 30449088.74833449-30447432.71322173
entropy T*S EENTRO = -0.07819913
eigenvalues EBANDS = -65781.13300788
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41026.15882371 eV
energy without entropy = -41026.08062459 energy(sigma->0) = -41026.13275734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1603: real time 0.1603
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 92.4915: real time 92.5362
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5048: real time 0.5113
MIXING: cpu time 0.0521: real time 0.0520
--------------------------------------------
LOOP: cpu time 93.2651: real time 93.3160
eigenvalue-minimisations : 8648
total energy-change (2. order) :-0.5567113E+05 (-0.2937644E+04)
number of electron 1524.0806408 magnetization
augmentation part 263.8339113 magnetization
Broyden mixing:
rms(total) = 0.24433E+03 rms(broyden)= 0.24433E+03
rms(prec ) = 0.26072E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4580
2.2034 1.6666 1.6666 1.3733 1.3733 0.9691 0.7629 0.7629 0.5432 0.5432
0.3972 0.3972 0.4650 0.4650 0.5121 0.5121 0.2030 0.2030 0.4575 0.3753
0.3753 0.3638 0.3638 0.0945 0.0945 0.1400 0.1400 0.3541 0.0338 0.0338
0.0176 0.0309 0.0309 0.0488 0.1268 0.2121 0.2121 0.2634 0.2634 0.2288
0.2288 0.2290 0.2290 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -670746.11106774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.44811562
PAW double counting = 30303989.17137726-30302334.77816318
entropy T*S EENTRO = -0.16446418
eigenvalues EBANDS = -121475.36705357
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96697.28532632 eV
energy without entropy = -96697.12086214 energy(sigma->0) = -96697.23050493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1453: real time 0.1452
SETDIJ: cpu time 0.0493: real time 0.0492
EDDAV: cpu time 90.0501: real time 90.0901
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.6317: real time 0.6387
MIXING: cpu time 0.0555: real time 0.0554
--------------------------------------------
LOOP: cpu time 90.9352: real time 90.9821
eigenvalue-minimisations : 8304
total energy-change (2. order) :-0.1310472E+08 (-0.1294303E+07)
number of electron 1492.8589493 magnetization
augmentation part 251.9717904 magnetization
Broyden mixing:
rms(total) = 0.25017E+03 rms(broyden)= 0.25017E+03
rms(prec ) = 0.26819E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
2.1424 1.3339 1.3339 1.2163 1.2163 0.8000 0.8000 0.5737 0.5737 0.4957
0.4957 0.4457 0.4457 0.2394 0.2394 0.3011 0.3011 0.3467 0.2898 0.2898
0.1356 0.1356 0.2273 0.2273 0.2844 0.2474 0.2474 0.2350 0.2350 0.1819
0.0637 0.0637 0.0307 0.0276 0.0276 0.0185 0.0185 0.0974 0.0750 0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -670747.72888284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7184.54712745
PAW double counting = 30307535.17553142-30305881.87168634
entropy T*S EENTRO = -0.09727416
eigenvalues EBANDS = -13226178.18725828
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13201416.64651329 eV
energy without entropy =-13201416.54923913 energy(sigma->0) =-13201416.61408857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1456: real time 0.1456
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 96.1954: real time 96.2620
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5292: real time 0.5352
MIXING: cpu time 0.0530: real time 0.0530
--------------------------------------------
LOOP: cpu time 96.9809: real time 97.0533
eigenvalue-minimisations : 8952
total energy-change (2. order) :-0.1253270E+07 (-0.4763165E+04)
number of electron 1455.0561232 magnetization
augmentation part 240.3539042 magnetization
Broyden mixing:
rms(total) = 0.18491E+03 rms(broyden)= 0.18491E+03
rms(prec ) = 0.20187E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4035
2.1448 1.3478 1.3478 1.1718 1.1718 0.8348 0.8348 0.5720 0.5720 0.4973
0.4973 0.2307 0.2307 0.4521 0.4521 0.2768 0.2768 0.3461 0.1399 0.1399
0.2886 0.2886 0.2386 0.2386 0.2796 0.2796 0.2563 0.2284 0.2284 0.1836
0.0627 0.0627 0.0954 0.0954 0.0310 0.0310 0.0235 0.0107 0.0185 0.0185
0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669191.56566589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7128.84727458
PAW double counting = 34583194.85819615-34581470.10470955
entropy T*S EENTRO = -0.00894555
eigenvalues EBANDS = -14481020.11561344
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14454686.57353423 eV
energy without entropy =-14454686.56458868 energy(sigma->0) =-14454686.57055238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1353: real time 0.1352
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 106.0920: real time 106.1382
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5176: real time 0.5229
MIXING: cpu time 0.0531: real time 0.0531
--------------------------------------------
LOOP: cpu time 106.8529: real time 106.9044
eigenvalue-minimisations : 10260
total energy-change (2. order) : 0.7775623E+07 (-0.5680199E+07)
number of electron 1407.5170963 magnetization
augmentation part 231.0623507 magnetization
Broyden mixing:
rms(total) = 0.18327E+03 rms(broyden)= 0.18327E+03
rms(prec ) = 0.19846E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3945
2.1460 1.3346 1.3346 1.1481 1.1481 0.8546 0.8546 0.5750 0.5750 0.4991
0.4991 0.4522 0.4522 0.2307 0.2307 0.2791 0.2791 0.3460 0.2901 0.2901
0.2327 0.2327 0.2860 0.2860 0.2411 0.2291 0.2291 0.1290 0.1290 0.1834
0.0638 0.0638 0.0977 0.0977 0.0271 0.0271 0.0395 0.0395 0.0057 0.0361
0.0369 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669148.86307847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7022.66490927
PAW double counting = 34463958.47721364-34462216.87270293
entropy T*S EENTRO = -0.05199675
eigenvalues EBANDS = -6705350.50910500
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6679063.63883078 eV
energy without entropy = -6679063.58683404 energy(sigma->0) = -6679063.62149853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1336: real time 0.1335
SETDIJ: cpu time 0.0519: real time 0.0519
EDDAV: cpu time 103.4482: real time 103.4912
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5160: real time 0.5241
MIXING: cpu time 0.0511: real time 0.0511
--------------------------------------------
LOOP: cpu time 104.2042: real time 104.2552
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.3578174E+07 (-0.7913823E+04)
number of electron 1380.6329985 magnetization
augmentation part 228.9894965 magnetization
Broyden mixing:
rms(total) = 0.18604E+03 rms(broyden)= 0.18604E+03
rms(prec ) = 0.20076E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3861
2.1430 1.3000 1.3000 1.1395 1.1395 0.8776 0.8776 0.5621 0.5621 0.4885
0.4885 0.4470 0.4470 0.2241 0.2241 0.3053 0.3053 0.3439 0.3007 0.3007
0.2748 0.2748 0.2341 0.2341 0.2361 0.2272 0.2272 0.1352 0.1352 0.1843
0.0980 0.0980 0.0707 0.0707 0.0625 0.0625 0.0372 0.0372 0.0293 0.0293
0.0391 0.0146 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -669136.55025489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6889.12688852
PAW double counting = 34434676.65204946-34432934.71057281
entropy T*S EENTRO = -0.01138062
eigenvalues EBANDS = -3127055.17195766
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3100889.14929854 eV
energy without entropy = -3100889.13791792 energy(sigma->0) = -3100889.14550500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1359: real time 0.1359
SETDIJ: cpu time 0.0515: real time 0.0515
EDDAV: cpu time 96.5673: real time 96.6224
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5162: real time 0.5260
MIXING: cpu time 0.0588: real time 0.0588
--------------------------------------------
LOOP: cpu time 97.3335: real time 97.3982
eigenvalue-minimisations : 9100
total energy-change (2. order) :-0.5806666E+08 (-0.5800613E+08)
number of electron 1373.7343260 magnetization
augmentation part 220.2486806 magnetization
Broyden mixing:
rms(total) = 0.19144E+03 rms(broyden)= 0.19144E+03
rms(prec ) = 0.20529E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3779
2.1414 1.3122 1.3122 1.1330 1.1330 0.8737 0.8737 0.5605 0.5605 0.4904
0.4904 0.4470 0.4470 0.2234 0.2234 0.3074 0.3074 0.3439 0.3013 0.3013
0.2749 0.2749 0.2344 0.2344 0.2347 0.2265 0.2265 0.1305 0.1305 0.1843
0.0718 0.0718 0.0969 0.0969 0.0684 0.0684 0.0446 0.0364 0.0300 0.0300
0.0433 0.0041 0.0142 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -668944.57206121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6812.35463923
PAW double counting = 34976430.56877030-34974706.26912697
entropy T*S EENTRO = -0.00938628
eigenvalues EBANDS = -61193812.39718366
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61167548.80841912 eV
energy without entropy =-61167548.79903284 energy(sigma->0) =-61167548.80529036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1857: real time 0.1856
SETDIJ: cpu time 0.0446: real time 0.0446
EDDAV: cpu time 97.1874: real time 97.2411
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 97.4210: real time 97.4746
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.5925247E+08 (-0.1027607E+07)
number of electron 1373.7343260 magnetization
augmentation part 220.2486806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475085.04391892
-Hartree energ DENC = -668942.40442800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6793.81427660
PAW double counting = 35010699.86365021-35008975.20488165
entropy T*S EENTRO = -0.02431277
eigenvalues EBANDS = -1941324.30364371
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1915076.74340986 eV
energy without entropy = -1915076.71909709 energy(sigma->0) = -1915076.73530560
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -85.4182 2 -69.5375 3 -67.3283 4 -67.6419 5 -69.9170
6 -68.4166 7 -72.8989 8 -90.9103 9 -84.0093 10 -68.7084
11 -67.4299 12 -75.3924 13 -84.3367 14 -66.5719 15 -67.3215
16 -66.8026 17 -69.7653 18 -68.4106 19 -71.5551 20 -91.4085
21 -86.2924 22 -69.8344 23 -68.2894 24 -75.9814 25 -82.8813
26 -82.8292 27 -66.3294 28 -66.7970 29 -69.2062 30 -68.0098
31 -66.9248 32 -91.0514 33 -83.2975 34 -66.5902 35 -68.0716
36 -74.4928 37 -84.4808 38 -68.9792 39 -66.0945 40 -66.6550
41 -69.3200 42 -68.4179 43 -68.2260 44 -92.5087 45 -85.2923
46 -68.0950 47 -67.7666 48 -75.4450 49 -82.5996 50 -79.0357
51 -68.0898 52 -66.7652 53 -69.7827 54 -68.4463 55 -76.8073
56 -91.0342 57 -86.4136 58 -70.1652 59 -68.5526 60 -76.1948
61 -83.2766 62 -67.4474 63 -66.4824 64 -66.7499 65 -69.1368
66 -68.2378 67 -66.9743 68 -90.9076 69 -86.6729 70 -69.4594
71 -68.3079 72 -74.8404 73 -84.7740 74 -72.5993 75 -67.2866
76 -67.1654 77 -69.5151 78 -68.5119 79 -72.4558 80 -91.5277
81 -87.0495 82 -67.3822 83 -68.0702 84 -74.8150 85 -83.9433
86 -67.8912 87 -65.2149 88 -66.0961 89 -69.8653 90 -68.4729
91 -78.0881 92 -91.8857 93 -85.6111 94 -68.4691 95 -67.8673
96 -74.7532 97 -85.0528 98 -69.4877 99 -66.4448 100 -67.0223
101 -69.8335 102 -68.5186 103 -75.9746 104 -90.5289 105 -82.9521
106 -68.5066 107 -68.5718 108 -74.9525 109 -91.0676
E-fermi : 9.0511 XC(G=0): -8.3994 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
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10 ********** 2.00000
11 ********** 2.00000
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14 -5057.3108 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 0.5004: real time 0.5091
FORLOC: cpu time 0.1569: real time 0.1568
FORNL : cpu time 11.3545: real time 11.3597
STRESS: cpu time 33.2314: real time 33.2583
FORCOR: cpu time 0.4313: real time 0.4311
FORHAR: cpu time 0.1639: real time 0.1639
MIXING: cpu time 0.0502: real time 0.0502
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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n-local************************************184062.83381122217.37976************
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-------------------------------------------------------------------------------------
Total ********************************************* 182881.0323676 121799.0158412-283357.0506023
in kB ********************************************* 115249.9587905 76756.6290210-178569.0291778
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.478E+03 -.451E+03 -.191E+06 -.273E-11 -.273E-11 0.273E-11 -.254E+06 0.643E+06 -.504E+05 -.520E+03 0.513E+03 0.191E+06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77316 0.79281 5.76952 -5084.665160 -26043.560459 -43109.233491
2.42252 2.27556 22.91582 1905.795048 -4179.260710 1783.087129
0.77316 0.79281 15.16628 948.387444 -6407.597061 -337.245064
2.33927 2.35892 13.60017 3383.779137 -4209.761433 577.075881
0.77316 0.79281 12.03406 1310.465903 -3305.618762 -2275.168119
2.33927 2.35892 16.73239 2147.735916 -8392.627436 4848.535209
1.06600 0.49871 21.80422 832.478642 -9465.701569 3869.246577
2.33927 2.35892 7.33572 182625.020799 543793.746353 13022.264708
0.77316 0.79281 8.90184 50766.949825 -1680.975904 81449.960106
2.33927 2.35892 19.86460 -255.432530 -6180.064452 -3688.827105
0.77316 0.79281 18.29849 -718.903942 -5446.112848 2080.108394
2.33927 2.35892 10.46795 2287.721894 -8973.568667 6543.490838
0.77316 3.92503 5.76952 72819.403277 -6645.888152 -4963.370764
2.17127 5.84044 23.11121 2262.475623 -6794.326363 -2560.058102
0.77316 3.92503 15.16628 3882.518588 -4489.625001 2372.747213
2.33927 5.49114 13.60017 5521.557738 -5682.279140 320.876891
0.77316 3.92503 12.03406 2260.059895 -7389.885288 1827.661287
2.33927 5.49114 16.73239 873.394549 -8572.418690 3576.688251
0.88319 4.15490 21.66173 43.621682 -1748.260896 5567.193048
2.33927 5.49114 7.33572 49336.721732 -20496.526071 -38603.753031
0.77316 3.92503 8.90184 -4745.501584 10288.852391 -15064.423801
2.33927 5.49114 19.86460 2401.131703 -8147.166990 4042.796904
0.77316 3.92503 18.29849 2414.292200 -5667.688959 1447.610715
2.33927 5.49114 10.46795 1589.012328 -4212.782848 3632.833848
0.77316 7.05725 5.76952 20713.052838 -6937.392935 -11408.953000
3.35522 7.60045 24.30660 -23316.604786 18177.990105 -10405.120929
0.77316 7.05725 15.16628 1709.935989 -5510.893201 1366.756510
2.33927 8.62336 13.60017 -3018.512204 -16620.959302 1686.991153
0.77316 7.05725 12.03406 9876.352687 -31463.940014 -12434.551559
2.33927 8.62336 16.73239 2307.928790 -5379.612416 -91.783524
1.08480 7.22213 21.83890 1574.704407 -7113.117420 -2918.506500
2.33927 8.62336 7.33572 -30876.284981 38192.619501 12128.995331
0.77316 7.05725 8.90184 -198299.449784 -47459.068826 67606.739918
2.33927 8.62336 19.86460 3182.840889 -6851.611643 -1012.316452
0.77316 7.05725 18.29849 982.995838 -6179.076995 3367.255737
2.33927 8.62336 10.46795 16552.900984 -12533.973017 3740.650591
3.90538 0.79281 5.76952 50035.074071 2209.989015 -72325.540500
5.43830 2.31142 23.22339 2050.984395 -6308.478988 1995.400014
3.90538 0.79281 15.16628 4106.559457 -5629.811862 -13.552592
5.47149 2.35892 13.60017 4786.138517 -5147.253831 -1915.191614
3.90538 0.79281 12.03406 -25.223753 14514.042054 320.189217
5.47149 2.35892 16.73239 4086.206682 -3828.256667 1182.377100
3.73537 0.48358 21.84258 2027.004113 -3191.689030 -107.499759
5.47149 2.35892 7.33572 7515.381819 -79766.608391 -93818.334981
3.90538 0.79281 8.90184 -39529.938078 135227.852236 64668.707687
5.47149 2.35892 19.86460 3372.384885 -3729.340687 319.139378
3.90538 0.79281 18.29849 -1135.512497 322.970625 2111.375852
5.47149 2.35892 10.46795 4782.992407 -9585.413696 5428.360292
3.90538 3.92503 5.76952 -70802.715771 -69819.209178 -92200.745533
7.14616 3.81421 23.21932 17156.888175 -14314.763106 31788.096577
3.90538 3.92503 15.16628 2436.673524 -6812.997619 -1949.325287
5.47149 5.49114 13.60017 2068.738349 -6191.311049 2084.554933
3.90538 3.92503 12.03406 2935.995561 -5807.949972 1698.713525
5.47149 5.49114 16.73239 2180.692486 -5082.362996 2231.105766
3.98278 4.48640 21.64684 2131.750598 -2291.821162 1073.807831
5.47149 5.49114 7.33572 -140421.866932 74363.745546 82293.685494
3.90538 3.92503 8.90184 -8261.246801 41988.399893 113618.232484
5.47149 5.49114 19.86460 3090.867938 -7937.479399 -285.130097
3.90538 3.92503 18.29849 2769.562130 -4595.992217 256.219558
5.47149 5.49114 10.46795 17236.431924 -13433.996962 2984.804686
3.90538 7.05725 5.76952 5998.554325 10645.795756 -43904.038648
5.12615 8.79410 23.10492 695.471954 -17239.469207 -696.183496
3.90538 7.05725 15.16628 -1009.412070 -5065.350439 -4749.591281
5.47149 8.62336 13.60017 2635.857306 -4977.021417 2359.767043
3.90538 7.05725 12.03406 3588.174877 -4082.080357 -1545.643335
5.47149 8.62336 16.73239 5549.621929 -2833.278457 -5006.200939
3.45811 7.50198 21.26839 1185.708807 -4583.410579 -1028.910794
5.47149 8.62336 7.33572 -164848.244774 -64249.660328 -33511.672110
3.90538 7.05725 8.90184 53821.776563 108261.525965 37447.072559
5.47149 8.62336 19.86460 1051.832500 -5650.493668 -1693.854601
3.90538 7.05725 18.29849 1176.912086 -5146.512605 -1319.538836
5.47149 8.62336 10.46795 8165.880580 -1976.360079 5489.729621
7.03760 0.79281 5.76952 -315.451459 -3707.624266 -23945.067606
8.34465 2.61529 22.89744 9701.165292 -6081.352724 1709.522694
7.03760 0.79281 15.16628 2447.907043 -8082.236553 197.968437
8.60371 2.35892 13.60017 -3782.006007 -8352.159048 225.185385
7.03760 0.79281 12.03406 2135.333189 -4453.481864 41.481878
8.60371 2.35892 16.73239 2893.266442 -7717.892499 2225.007372
6.81389 0.68825 21.65765 -332.778913 -6004.041266 -1782.107365
8.60371 2.35892 7.33572 27743.995613 -80478.840206 -45728.951155
7.03760 0.79281 8.90184 54022.891105 -26961.660611 16743.781325
8.60371 2.35892 19.86460 4395.442588 -11776.143260 -53.681340
7.03760 0.79281 18.29849 528.827215 -5460.648905 845.736514
8.60371 2.35892 10.46795 -17458.995509 -13283.480651 3049.133233
7.03760 3.92503 5.76952 5011.602525 -29568.298877 -14458.063894
8.65527 5.52412 23.22411 2302.665610 -4670.396574 904.918061
7.03760 3.92503 15.16628 635.603122 -5483.144082 1998.573206
8.60371 5.49114 13.60017 2157.069662 -6734.221793 -303.559261
7.03760 3.92503 12.03406 3950.018794 -6441.592895 -4021.924704
8.60371 5.49114 16.73239 1242.253396 -4797.144004 1382.948244
6.84156 4.12092 22.08096 4761.195156 2538.625258 -31661.935126
8.60371 5.49114 7.33572 -29290.968930 22365.539521 -35046.103264
7.03760 3.92503 8.90184 -29777.987613 -8977.670947 82076.611235
8.60371 5.49114 19.86460 2127.865264 -7351.375422 1563.917982
7.03760 3.92503 18.29849 3685.499404 -7308.695397 -602.990905
8.60371 5.49114 10.46795 418.367061 -4628.646201 839.163479
7.03760 7.05725 5.76952 8762.462261 -653.783211 -21310.425247
8.69226 8.54047 22.92157 8497.831653 -11606.923028 -774.090977
7.03760 7.05725 15.16628 2081.791966 -6278.857158 -1068.675759
8.60371 8.62336 13.60017 248.444991 -5430.068192 -1323.881011
7.03760 7.05725 12.03406 2803.972501 -7812.119216 -4291.432310
8.60371 8.62336 16.73239 860.117069 -5837.535127 352.693943
6.47845 6.97404 21.64317 2706.868937 -5346.357350 4597.561740
8.60371 8.62336 7.33572 -30936.677355 -67720.131029 7833.876394
7.03760 7.05725 8.90184 -429.168191 19479.468043 44973.270575
8.60371 8.62336 19.86460 3314.141253 -5028.704912 -952.437072
7.03760 7.05725 18.29849 2210.939105 -6428.700478 338.611401
8.60371 8.62336 10.46795 -3207.886327 -4122.338631 -88.381645
3.73307 7.20403 24.32780 -18919.456568 31674.821530 -65752.894464
-----------------------------------------------------------------------------------
total drift: -254098.103313 642932.706980 -50648.331288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1915076.7434098555 eV
energy without entropy= -1915076.7190970872 energy(sigma->0) = -1915076.73530560
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1843: real time 0.1843
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7705.5129: real time 7709.3242
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 8.052 5.285 5.460 18.797
2 1.824 5.133 0.649 7.606
3 1.686 4.060 0.453 6.199
4 1.669 4.383 0.582 6.634
5 1.833 4.854 1.352 8.039
6 1.719 4.058 0.457 6.235
7 1.805 4.438 1.625 7.868
8 15.188 11.862 6.302 33.352
9 6.206 5.836 5.397 17.440
10 1.721 4.492 0.312 6.526
11 1.721 4.342 0.211 6.274
12 2.151 4.858 3.555 10.565
13 6.459 5.196 5.454 17.108
14 1.688 4.800 0.576 7.064
15 1.654 4.296 0.402 6.351
16 1.789 4.148 0.525 6.462
17 1.684 4.547 1.030 7.261
18 1.703 4.036 0.419 6.158
19 3.722 4.404 0.866 8.992
20 5.333 5.783 6.280 17.396
21 4.461 5.207 5.503 15.170
22 1.888 4.518 0.461 6.867
23 1.695 4.160 0.252 6.106
24 1.987 4.700 3.660 10.347
25 8.088 5.284 5.397 18.769
26 2.872 5.244 3.128 11.244
27 1.598 4.174 0.305 6.078
28 1.984 4.201 0.484 6.668
29 5.964 4.844 1.177 11.985
30 1.854 3.967 0.362 6.182
31 1.791 4.182 0.510 6.483
32 7.918 5.702 6.294 19.914
33 16.494 9.957 5.439 31.889
34 1.686 4.074 0.338 6.097
35 1.744 3.851 0.224 5.820
36 6.266 8.041 3.331 17.638
37 5.080 5.146 5.354 15.579
38 1.772 4.556 0.900 7.228
39 1.563 4.007 0.306 5.875
40 1.724 3.895 0.557 6.176
41 9.838 5.009 1.098 15.945
42 1.673 4.108 0.339 6.119
43 1.865 4.466 0.766 7.097
44 14.046 10.636 6.544 31.226
45 6.051 6.010 5.485 17.546
46 2.022 3.897 0.280 6.198
47 1.644 4.219 0.227 6.090
48 1.982 4.776 3.772 10.530
49 9.213 5.593 5.233 20.040
50 2.508 5.324 3.986 11.818
51 1.697 4.287 0.429 6.413
52 1.693 4.815 0.582 7.090
53 1.710 4.322 1.086 7.118
54 1.656 4.234 0.333 6.223
55 1.837 4.431 3.546 9.814
56 9.231 5.657 6.209 21.096
57 4.779 5.319 5.694 15.791
58 1.818 4.720 0.676 7.214
59 1.656 4.114 0.393 6.163
60 2.147 4.756 3.978 10.882
61 7.508 5.376 5.385 18.269
62 1.837 4.698 0.897 7.432
63 1.606 3.796 0.341 5.743
64 1.724 4.248 0.436 6.408
65 1.706 4.636 0.953 7.295
66 1.899 4.119 0.462 6.480
67 1.629 4.527 0.553 6.709
68 9.606 5.598 6.317 21.521
69 3.934 5.427 5.586 14.947
70 1.769 5.235 0.589 7.593
71 1.735 3.871 0.294 5.900
72 6.138 6.869 3.496 16.503
73 7.346 5.077 5.346 17.769
74 2.167 4.561 2.190 8.918
75 1.727 3.882 0.387 5.996
76 1.711 4.052 0.560 6.323
77 1.700 4.922 1.197 7.819
78 1.901 4.118 0.341 6.361
79 1.721 4.468 1.443 7.632
80 5.265 5.638 6.389 17.291
81 3.833 5.551 5.504 14.888
82 1.697 4.133 0.159 5.990
83 1.591 3.894 0.257 5.742
84 5.654 6.668 3.581 15.903
85 6.618 5.006 5.449 17.073
86 1.626 3.786 0.557 5.969
87 1.691 3.547 0.286 5.523
88 1.619 4.365 0.430 6.415
89 1.727 4.398 1.173 7.299
90 1.601 4.285 0.307 6.192
91 2.366 5.286 3.583 11.235
92 7.400 8.153 6.420 21.972
93 8.143 5.048 5.423 18.614
94 1.734 4.222 0.259 6.216
95 1.648 3.888 0.190 5.726
96 4.217 5.601 3.389 13.208
97 4.316 5.039 5.530 14.886
98 1.984 4.949 0.632 7.565
99 1.592 9.185 0.321 11.098
100 1.742 4.255 0.565 6.562
101 1.718 4.283 1.281 7.282
102 1.603 4.298 0.436 6.337
103 1.983 4.406 3.649 10.038
104 6.899 5.303 6.201 18.403
105 13.077 5.378 5.290 23.745
106 1.827 4.280 0.285 6.392
107 1.621 4.113 0.274 6.008
108 2.096 5.771 3.385 11.253
109 1.029 2.333 8.882 12.244
--------------------------------------------------
tot 386.39 537.75 253.40 1177.54
total amount of memory used by VASP MPI-rank0 436006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22853. 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): 7903.063
User time (sec): 6545.174
System time (sec): 1357.890
Elapsed time (sec): 7924.207
Maximum memory used (kb): 904984.
Average memory used (kb): 0.
Minor page faults: 1194623
Major page faults: 0
Voluntary context switches: 101081