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 22:04:31
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 0.259 0.252 0.796- 43 2.56 7 2.62 19 2.68 55 2.71 38 3.01 10 3.06
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 0.096 0.071 0.752- 98 2.61 2 2.62 34 2.72 106 2.86 10 2.86 74 2.91 43 2.92 31 2.92
82 2.99
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 2.84 7 2.86 43 2.91 55 2.98
2 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 0.229 0.599 0.802- 109 2.27 67 2.34 31 2.40 19 2.58 26 2.70 55 2.74 86 2.88
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 0.086 0.428 0.749- 14 2.58 86 2.64 2 2.68 74 2.69 22 2.72 94 2.77 10 2.84 82 2.88
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 2.69 59 2.71 23 2.71 71 2.71 35 2.71 19 2.72 31 2.81
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 0.291 0.876 0.818- 67 0.93 109 1.81 14 2.70 62 2.71 31 2.81 43 2.81
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 0.101 0.760 0.753- 14 2.40 98 2.56 34 2.71 86 2.74 26 2.81 22 2.81 106 2.91 7 2.92
94 3.01 67 3.10 109 3.17
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- 47 2.71 11 2.71 71 2.71 35 2.71 31 2.71 43 2.71 7 2.72
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 0.578 0.244 0.803- 50 2.34 79 2.65 91 2.69 43 2.74 55 2.86 62 2.88 2 3.01 74 3.03
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 0.406 0.066 0.753- 62 2.40 2 2.56 34 2.71 38 2.74 26 2.81 70 2.82 10 2.91 7 2.92
46 3.01 67 3.10 109 3.18
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 2.77 91 2.90 55 2.94 43 3.01
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 0.723 0.443 0.814- 91 1.73 38 2.34 86 2.35 74 2.39
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 0.419 0.446 0.750- 58 2.65 22 2.69 2 2.71 14 2.74 38 2.86 46 2.94 10 2.98 91 3.01
109 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 2.65 55 2.65 59 2.71 71 2.71 95 2.71 107 2.71 91 2.79
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 0.568 0.938 0.802- 109 2.29 67 2.36 43 2.40 79 2.58 26 2.71 103 2.74 38 2.88
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 0.360 0.806 0.817- 26 0.93 109 1.02 14 2.34 62 2.36 31 3.10 43 3.10
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 2.69 47 2.71 71 2.71 83 2.71 107 2.71 79 2.73 43 2.82
71 0.416 0.751 0.636- 58 2.71 70 2.71 22 2.71 34 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.582 0.918 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
73 0.749 0.084 0.200- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.899 0.268 0.797- 50 2.39 91 2.45 79 2.69 19 2.69 7 2.91 38 3.03 86 3.03 82 3.08
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 0.739 0.081 0.749- 62 2.58 38 2.65 98 2.68 74 2.69 70 2.73 46 2.77 106 2.84 82 2.87
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 2.87 19 2.88 7 2.99 91 3.00
74 3.08
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 0.923 0.589 0.803- 50 2.35 19 2.64 91 2.69 31 2.74 103 2.86 14 2.88 98 3.01 74 3.03
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 0.739 0.428 0.755- 50 1.73 74 2.45 38 2.69 86 2.69 58 2.79 46 2.90 94 2.90 82 3.00
103 3.01 55 3.01
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 2.77 91 2.90 103 2.94 31 3.01
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 0.915 0.908 0.796- 31 2.56 7 2.61 79 2.68 103 2.72 86 3.01 106 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 0.721 0.747 0.750- 58 2.65 70 2.69 98 2.72 62 2.74 86 2.86 94 2.94 106 2.98 91 3.01
109 3.13
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 2.84 7 2.86 31 2.91 103 2.98
98 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 0.415 0.750 0.793- 67 1.02 26 1.81 14 2.27 62 2.29 55 3.12 103 3.13 31 3.17 43 3.18
-----------------------------------------------------------------------------
| |
| 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
0.258575410 0.252158600 0.796128260
0.082280690 0.084371910 0.526729400
0.248947360 0.251038580 0.472337980
0.082280690 0.084371910 0.417946570
0.248947360 0.251038580 0.581120810
0.095550270 0.071027730 0.752250390
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
0.228930890 0.598821000 0.801995860
0.082280690 0.417705250 0.526729400
0.248947360 0.584371910 0.472337980
0.082280690 0.417705250 0.417946570
0.248947360 0.584371910 0.581120810
0.086230190 0.428447210 0.749386960
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
0.290710250 0.875638970 0.817946700
0.082280690 0.751038580 0.526729400
0.248947360 0.917705250 0.472337980
0.082280690 0.751038580 0.417946570
0.248947360 0.917705250 0.581120810
0.101226180 0.760320980 0.752566480
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
0.577777280 0.243676870 0.802828180
0.415614030 0.084371910 0.526729400
0.582280690 0.251038580 0.472337980
0.415614030 0.084371910 0.417946570
0.582280690 0.251038580 0.581120810
0.406058500 0.065523040 0.752624010
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
0.723455870 0.442982870 0.814313920
0.415614030 0.417705250 0.526729400
0.582280690 0.584371910 0.472337980
0.415614030 0.417705250 0.417946570
0.582280690 0.584371910 0.581120810
0.419178300 0.445769390 0.749796520
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
0.567966150 0.937776330 0.801884140
0.415614030 0.751038580 0.526729400
0.582280690 0.917705250 0.472337980
0.415614030 0.751038580 0.417946570
0.582280690 0.917705250 0.581120810
0.360137540 0.805790700 0.817353400
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
0.898937590 0.267611270 0.796740610
0.748947360 0.084371910 0.526729400
0.915614030 0.251038580 0.472337980
0.748947360 0.084371910 0.417946570
0.915614030 0.251038580 0.581120810
0.738506770 0.080661770 0.749330000
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
0.923084820 0.588840390 0.802831840
0.748947360 0.417705250 0.526729400
0.915614030 0.584371910 0.472337980
0.748947360 0.417705250 0.417946570
0.915614030 0.584371910 0.581120810
0.738659970 0.427957130 0.754552100
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
0.914771170 0.908107190 0.796220700
0.748947360 0.751038580 0.526729400
0.915614030 0.917705250 0.472337980
0.748947360 0.751038580 0.417946570
0.915614030 0.917705250 0.581120810
0.720969790 0.747164000 0.749738600
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
0.414932500 0.750393370 0.792715690
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
0.25857541 0.25215860 0.79612826
0.08228069 0.08437191 0.52672940
0.24894736 0.25103858 0.47233798
0.08228069 0.08437191 0.41794657
0.24894736 0.25103858 0.58112081
0.09555027 0.07102773 0.75225039
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
0.22893089 0.59882100 0.80199586
0.08228069 0.41770525 0.52672940
0.24894736 0.58437191 0.47233798
0.08228069 0.41770525 0.41794657
0.24894736 0.58437191 0.58112081
0.08623019 0.42844721 0.74938696
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
0.29071025 0.87563897 0.81794670
0.08228069 0.75103858 0.52672940
0.24894736 0.91770525 0.47233798
0.08228069 0.75103858 0.41794657
0.24894736 0.91770525 0.58112081
0.10122618 0.76032098 0.75256648
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
0.57777728 0.24367687 0.80282818
0.41561403 0.08437191 0.52672940
0.58228069 0.25103858 0.47233798
0.41561403 0.08437191 0.41794657
0.58228069 0.25103858 0.58112081
0.40605850 0.06552304 0.75262401
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
0.72345587 0.44298287 0.81431392
0.41561403 0.41770525 0.52672940
0.58228069 0.58437191 0.47233798
0.41561403 0.41770525 0.41794657
0.58228069 0.58437191 0.58112081
0.41917830 0.44576939 0.74979652
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
0.56796615 0.93777633 0.80188414
0.41561403 0.75103858 0.52672940
0.58228069 0.91770525 0.47233798
0.41561403 0.75103858 0.41794657
0.58228069 0.91770525 0.58112081
0.36013754 0.80579070 0.81735340
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
0.89893759 0.26761127 0.79674061
0.74894736 0.08437191 0.52672940
0.91561403 0.25103858 0.47233798
0.74894736 0.08437191 0.41794657
0.91561403 0.25103858 0.58112081
0.73850677 0.08066177 0.74933000
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
0.92308482 0.58884039 0.80283184
0.74894736 0.41770525 0.52672940
0.91561403 0.58437191 0.47233798
0.74894736 0.41770525 0.41794657
0.91561403 0.58437191 0.58112081
0.73865997 0.42795713 0.75455210
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
0.91477117 0.90810719 0.79622070
0.74894736 0.75103858 0.52672940
0.91561403 0.91770525 0.47233798
0.74894736 0.75103858 0.41794657
0.91561403 0.91770525 0.58112081
0.72096979 0.74716400 0.74973860
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
0.41493250 0.75039337 0.79271569
position of ions in cartesian coordinates (Angst):
0.77316367 0.79281415 5.76951939
2.42974521 2.36944863 22.92315983
0.77316367 0.79281415 15.16627763
2.33927370 2.35892418 13.60016916
0.77316367 0.79281415 12.03406097
2.33927370 2.35892418 16.73238582
0.89785340 0.66742343 21.65977115
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
2.15118574 5.62691734 23.09210740
0.77316367 3.92503421 15.16627763
2.33927370 5.49114415 13.60016916
0.77316367 3.92503421 12.03406097
2.33927370 5.49114415 16.73238582
0.81027578 4.02597276 21.57732356
2.33927370 5.49114415 7.33571770
0.77316367 3.92503421 8.90184431
2.33927370 5.49114415 19.86460248
0.77316367 3.92503421 18.29849429
2.33927370 5.49114415 10.46795250
0.77316367 7.05725418 5.76951939
2.73170538 8.22808168 23.55138472
0.77316367 7.05725418 15.16627763
2.33927370 8.62336421 13.60016916
0.77316367 7.05725418 12.03406097
2.33927370 8.62336421 16.73238582
0.95118800 7.14447774 21.66887243
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
5.42917666 2.28974870 23.11607264
3.90538373 0.79281415 15.16627763
5.47149367 2.35892418 13.60016916
3.90538373 0.79281415 12.03406097
5.47149367 2.35892418 16.73238582
3.81559366 0.61569773 21.67052891
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
6.79806884 4.16255942 23.44678499
3.90538373 3.92503421 15.16627763
5.47149367 5.49114415 13.60016916
3.90538373 3.92503421 12.03406097
5.47149367 5.49114415 16.73238582
3.93887596 4.18874340 21.58911614
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
5.33698480 8.81196533 23.08889061
3.90538373 7.05725418 15.16627763
5.47149367 8.62336421 13.60016916
3.90538373 7.05725418 12.03406097
5.47149367 8.62336421 16.73238582
3.38409002 7.57174124 23.53430165
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
8.44701089 2.51465212 22.94079141
7.03760370 0.79281415 15.16627763
8.60371373 2.35892418 13.60016916
7.03760370 0.79281415 12.03406097
8.60371373 2.35892418 16.73238582
6.93949703 0.75795123 21.57568349
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
8.67391420 5.53313294 23.11617802
7.03760370 3.92503421 15.16627763
8.60371373 5.49114415 13.60016916
7.03760370 3.92503421 12.03406097
8.60371373 5.49114415 16.73238582
6.94093659 4.02136765 21.72604498
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
8.59579366 8.53317451 22.92582148
7.03760370 7.05725418 15.16627763
8.60371373 8.62336421 13.60016916
7.03760370 7.05725418 12.03406097
8.60371373 8.62336421 16.73238582
6.77470799 7.02084607 21.58744843
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
3.89897963 7.05119136 22.82490068
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21741
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21832
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21832
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 21840
maximum and minimum number of plane-waves per node : 21840 21741
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 36
IXMIN= -12 IYMIN= -12 IZMIN= -36
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 48 to avoid them
WARNING: aliasing errors must be expected set NGY to 48 to avoid them
WARNING: aliasing errors must be expected set NGZ to 150 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 435989. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22836. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: 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 631 (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 0.0284: real time 0.0284
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2254: real time 0.2254
SETDIJ: cpu time 0.1111: real time 0.1110
EDDAV: cpu time 148.8168: real time 148.8830
DOS: cpu time 0.0052: real time 0.0052
--------------------------------------------
LOOP: cpu time 149.1611: real time 149.2273
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.1388689E+05 (-0.7101579E+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 = 479819.69128574
-Hartree energ DENC = -673804.89329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.12341495
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01402288
eigenvalues EBANDS = -12952.55474139
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13886.89334046 eV
energy without entropy = 13886.90736334 energy(sigma->0) = 13886.89801475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 135.0705: real time 135.1272
DOS: cpu time 0.0045: real time 0.0045
--------------------------------------------
LOOP: cpu time 135.0754: real time 135.1321
eigenvalue-minimisations : 7868
total energy-change (2. order) :-0.1390563E+05 (-0.1341585E+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 = 479819.69128574
-Hartree energ DENC = -673804.89329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.12341495
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.01058040
eigenvalues EBANDS = -26858.18829929
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.73677497 eV
energy without entropy = -18.72619457 energy(sigma->0) = -18.73324817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 162.0540: real time 162.1281
DOS: cpu time 0.0043: real time 0.0043
--------------------------------------------
LOOP: cpu time 162.0586: real time 162.1327
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.6947742E+03 (-0.6612724E+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 = 479819.69128574
-Hartree energ DENC = -673804.89329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.12341495
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21018281
eigenvalues EBANDS = -27552.76289751
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -713.51097559 eV
energy without entropy = -713.30079278 energy(sigma->0) = -713.44091466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 150.6742: real time 150.7325
DOS: cpu time 0.0046: real time 0.0046
--------------------------------------------
LOOP: cpu time 150.6791: real time 150.7374
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.3046060E+02 (-0.2931913E+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 = 479819.69128574
-Hartree energ DENC = -673804.89329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.12341495
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.28016514
eigenvalues EBANDS = -27583.15351934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -743.97157975 eV
energy without entropy = -743.69141461 energy(sigma->0) = -743.87819137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 161.3822: real time 161.4359
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.7019: real time 0.7105
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 162.0992: real time 162.1615
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.1730447E+01 (-0.1697039E+01)
number of electron 1526.0004429 magnetization
augmentation part 259.6888914 magnetization
Broyden mixing:
rms(total) = 0.10063E+03 rms(broyden)= 0.10062E+03
rms(prec ) = 0.10068E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673804.89329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.12341495
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.26887426
eigenvalues EBANDS = -27584.89525688
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.70202642 eV
energy without entropy = -745.43315216 energy(sigma->0) = -745.61240167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1948: real time 0.1948
SETDIJ: cpu time 0.0853: real time 0.0852
EDDAV: cpu time 176.9519: real time 177.0282
DOS: cpu time 0.0151: real time 0.0151
CHARGE: cpu time 0.9071: real time 0.9181
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 178.1647: real time 178.2519
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4786361E+03 (-0.2067255E+03)
number of electron 1526.0006992 magnetization
augmentation part 275.7246787 magnetization
Broyden mixing:
rms(total) = 0.33914E+02 rms(broyden)= 0.33910E+02
rms(prec ) = 0.43347E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -675436.76620287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7202.23867267
PAW double counting = 418469.57854306 -416767.81812893
entropy T*S EENTRO = -0.05979822
eigenvalues EBANDS = -26097.67453865
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1224.33815666 eV
energy without entropy = -1224.27835844 energy(sigma->0) = -1224.31822392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2355: real time 0.2355
SETDIJ: cpu time 0.0770: real time 0.0770
EDDAV: cpu time 173.7305: real time 173.7877
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.8996: real time 0.9133
MIXING: cpu time 0.0127: real time 0.0127
--------------------------------------------
LOOP: cpu time 174.9608: real time 175.0316
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.3632654E+05 (-0.4163796E+05)
number of electron 1526.0007024 magnetization
augmentation part 292.1638054 magnetization
Broyden mixing:
rms(total) = 0.15054E+03 rms(broyden)= 0.15054E+03
rms(prec ) = 0.18551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
1.1970 0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -658886.28623574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7196.68946666
PAW double counting = 646622.22889536 -644952.44279849
entropy T*S EENTRO = -0.01652571
eigenvalues EBANDS = -78937.21480946
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37550.87871109 eV
energy without entropy = -37550.86218539 energy(sigma->0) = -37550.87320252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2424: real time 0.2424
SETDIJ: cpu time 0.0847: real time 0.0847
EDDAV: cpu time 158.7306: real time 158.7950
DOS: cpu time 0.0081: real time 0.0081
CHARGE: cpu time 0.6893: real time 0.7066
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 159.7701: real time 159.8519
eigenvalue-minimisations : 9500
total energy-change (2. order) : 0.1825599E+05 (-0.2238903E+04)
number of electron 1526.0008108 magnetization
augmentation part 308.6616977 magnetization
Broyden mixing:
rms(total) = 0.13860E+03 rms(broyden)= 0.13860E+03
rms(prec ) = 0.16797E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4641
1.1680 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -659053.32832503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7173.27790570
PAW double counting = 728497.71210995 -726867.72547082
entropy T*S EENTRO = 0.00430463
eigenvalues EBANDS = -60450.99087689
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19294.88705617 eV
energy without entropy = -19294.89136080 energy(sigma->0) = -19294.88849105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1990: real time 0.1989
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 159.8813: real time 159.9538
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6843: real time 0.6955
MIXING: cpu time 0.0105: real time 0.0106
--------------------------------------------
LOOP: cpu time 160.8627: real time 160.9464
eigenvalue-minimisations : 9736
total energy-change (2. order) : 0.4118644E+04 (-0.4241835E+03)
number of electron 1526.0007129 magnetization
augmentation part 301.7557224 magnetization
Broyden mixing:
rms(total) = 0.95389E+02 rms(broyden)= 0.95389E+02
rms(prec ) = 0.13139E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5184
1.2857 0.3000 0.3000 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -664316.42096924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7182.04144803
PAW double counting = 699546.19835204 -697891.71218824
entropy T*S EENTRO = 0.00093428
eigenvalues EBANDS = -51102.51376379
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15176.24289065 eV
energy without entropy = -15176.24382492 energy(sigma->0) = -15176.24320207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2059: real time 0.2059
SETDIJ: cpu time 0.0858: real time 0.0858
EDDAV: cpu time 186.2936: real time 186.3519
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6558: real time 0.6654
MIXING: cpu time 0.0136: real time 0.0136
--------------------------------------------
LOOP: cpu time 187.2597: real time 187.3275
eigenvalue-minimisations : 12016
total energy-change (2. order) : 0.1206881E+05 (-0.1585715E+05)
number of electron 1526.0008377 magnetization
augmentation part 301.6903133 magnetization
Broyden mixing:
rms(total) = 0.48522E+02 rms(broyden)= 0.48503E+02
rms(prec ) = 0.66087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
1.3199 0.2882 0.2882 0.2885 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -670893.49291862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7233.60112993
PAW double counting = 707647.60319669 -705805.47209979
entropy T*S EENTRO = 0.02292972
eigenvalues EBANDS = -32695.86243427
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3107.43690006 eV
energy without entropy = -3107.45982978 energy(sigma->0) = -3107.44454330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2111: real time 0.2111
SETDIJ: cpu time 0.0938: real time 0.0938
EDDAV: cpu time 153.0521: real time 153.1376
DOS: cpu time 0.0294: real time 0.0294
CHARGE: cpu time 0.6853: real time 0.6913
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 154.0838: real time 154.1752
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.5127171E+03 (-0.2278332E+04)
number of electron 1526.0008140 magnetization
augmentation part 292.2440028 magnetization
Broyden mixing:
rms(total) = 0.32792E+02 rms(broyden)= 0.32789E+02
rms(prec ) = 0.58618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
1.5128 0.5248 0.2573 0.2573 0.2417 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -675440.67424069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.60064529
PAW double counting = 746941.42844098 -745080.61051851
entropy T*S EENTRO = -0.04457973
eigenvalues EBANDS = -27659.58289214
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2594.71984850 eV
energy without entropy = -2594.67526877 energy(sigma->0) = -2594.70498859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.1825: real time 0.1825
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 147.2911: real time 147.3833
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7243: real time 0.7318
MIXING: cpu time 0.0149: real time 0.0149
--------------------------------------------
LOOP: cpu time 148.2936: real time 148.3934
eigenvalue-minimisations : 8632
total energy-change (2. order) : 0.1570310E+04 (-0.3593610E+03)
number of electron 1526.0006900 magnetization
augmentation part 274.5786579 magnetization
Broyden mixing:
rms(total) = 0.22475E+02 rms(broyden)= 0.22470E+02
rms(prec ) = 0.30997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5306
1.8426 0.4742 0.4742 0.2570 0.2570 0.2460 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -674839.00957841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7249.03475048
PAW double counting = 824637.99433848 -822728.08757198
entropy T*S EENTRO = -0.06332456
eigenvalues EBANDS = -26750.44150950
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.40959921 eV
energy without entropy = -1024.34627465 energy(sigma->0) = -1024.38849102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2102: real time 0.2102
SETDIJ: cpu time 0.0761: real time 0.0761
EDDAV: cpu time 166.2474: real time 166.3195
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.7466: real time 0.7547
MIXING: cpu time 0.0132: real time 0.0131
--------------------------------------------
LOOP: cpu time 167.2983: real time 167.3785
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.1735484E+03 (-0.2692218E+03)
number of electron 1526.0006769 magnetization
augmentation part 279.5026185 magnetization
Broyden mixing:
rms(total) = 0.20678E+02 rms(broyden)= 0.20670E+02
rms(prec ) = 0.37247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
1.9017 0.7724 0.2611 0.2611 0.3115 0.3115 0.2251 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672512.83623036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.55469646
PAW double counting = 908521.84535571 -906650.61984051
entropy T*S EENTRO = 0.09574378
eigenvalues EBANDS = -29199.16104765
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1197.95802629 eV
energy without entropy = -1198.05377007 energy(sigma->0) = -1197.98994088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.3020: real time 0.3020
SETDIJ: cpu time 0.0715: real time 0.0715
EDDAV: cpu time 170.3825: real time 170.4436
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.9232: real time 0.9320
MIXING: cpu time 0.0129: real time 0.0129
--------------------------------------------
LOOP: cpu time 171.6978: real time 171.7676
eigenvalue-minimisations : 10624
total energy-change (2. order) : 0.4974190E+03 (-0.2040227E+03)
number of electron 1526.0013035 magnetization
augmentation part 268.1563073 magnetization
Broyden mixing:
rms(total) = 0.19173E+02 rms(broyden)= 0.19166E+02
rms(prec ) = 0.21925E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
2.0608 0.5548 0.4701 0.4701 0.2610 0.2610 0.2341 0.1772 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -674529.96079855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7229.93966180
PAW double counting = 926633.68877388 -924774.09089771
entropy T*S EENTRO = 0.02274197
eigenvalues EBANDS = -26666.30182834
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -700.53905066 eV
energy without entropy = -700.56179263 energy(sigma->0) = -700.54663132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2233: real time 0.2232
SETDIJ: cpu time 0.0858: real time 0.0858
EDDAV: cpu time 173.2383: real time 173.3140
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7089: real time 0.7171
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 174.2767: real time 174.3606
eigenvalue-minimisations : 10792
total energy-change (2. order) : 0.2424000E+01 (-0.1007106E+03)
number of electron 1526.0002473 magnetization
augmentation part 270.0562651 magnetization
Broyden mixing:
rms(total) = 0.16022E+02 rms(broyden)= 0.16019E+02
rms(prec ) = 0.17880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5032
2.1159 0.6319 0.5130 0.5130 0.2593 0.2593 0.2239 0.2239 0.1646 0.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673309.79099972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7218.80429141
PAW double counting = 968638.06486231 -966822.38622823
entropy T*S EENTRO = 0.01038243
eigenvalues EBANDS = -27828.98065560
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -698.11505112 eV
energy without entropy = -698.12543355 energy(sigma->0) = -698.11851193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.1972: real time 0.1972
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 152.2896: real time 152.3617
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.8626: real time 0.8705
MIXING: cpu time 0.0165: real time 0.0165
--------------------------------------------
LOOP: cpu time 153.4524: real time 153.5322
eigenvalue-minimisations : 9440
total energy-change (2. order) : 0.1017131E+02 (-0.1635870E+02)
number of electron 1526.0013776 magnetization
augmentation part 271.2630526 magnetization
Broyden mixing:
rms(total) = 0.16054E+02 rms(broyden)= 0.16054E+02
rms(prec ) = 0.17716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
2.1602 0.7010 0.7010 0.6935 0.2597 0.2597 0.3039 0.3039 0.2241 0.1672
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673475.06638325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.85970486
PAW double counting = 987620.17743522 -985830.80436787
entropy T*S EENTRO = 0.04633977
eigenvalues EBANDS = -27619.31977101
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.94374598 eV
energy without entropy = -687.99008576 energy(sigma->0) = -687.95919257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2008: real time 0.2008
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 157.4698: real time 157.5530
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.7114: real time 0.7204
MIXING: cpu time 0.0177: real time 0.0177
--------------------------------------------
LOOP: cpu time 158.4872: real time 158.5795
eigenvalue-minimisations : 9808
total energy-change (2. order) :-0.4101545E+01 (-0.7558014E+01)
number of electron 1525.9995399 magnetization
augmentation part 272.8043869 magnetization
Broyden mixing:
rms(total) = 0.15549E+02 rms(broyden)= 0.15548E+02
rms(prec ) = 0.16768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
2.0777 0.9810 0.9810 0.4906 0.4906 0.2599 0.2599 0.3196 0.3196 0.2015
0.1633 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672719.81679213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7197.87770057
PAW double counting = 1012984.98650911 -1011245.64571050
entropy T*S EENTRO = -0.08629123
eigenvalues EBANDS = -28315.52400345
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -692.04529135 eV
energy without entropy = -691.95900012 energy(sigma->0) = -692.01652761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2780: real time 0.2779
SETDIJ: cpu time 0.2063: real time 0.2064
EDDAV: cpu time 154.6910: real time 154.7727
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7264: real time 0.7348
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 155.9244: real time 156.0145
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.3787097E+02 (-0.3661793E+01)
number of electron 1526.0006131 magnetization
augmentation part 273.3718736 magnetization
Broyden mixing:
rms(total) = 0.14475E+02 rms(broyden)= 0.14474E+02
rms(prec ) = 0.15051E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5946
1.9342 1.3527 1.3527 0.5113 0.5113 0.4964 0.2598 0.2598 0.2611 0.2611
0.1643 0.1643 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672697.10701699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.52260115
PAW double counting = 1021741.90588813 -1020043.49186431
entropy T*S EENTRO = -0.00372753
eigenvalues EBANDS = -28249.16350138
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.17432466 eV
energy without entropy = -654.17059712 energy(sigma->0) = -654.17308214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2076: real time 0.2076
SETDIJ: cpu time 0.0874: real time 0.0874
EDDAV: cpu time 146.6593: real time 146.7539
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7635: real time 0.7712
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 147.7402: real time 147.8425
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.1603760E+01 (-0.3704826E+01)
number of electron 1526.0010440 magnetization
augmentation part 275.2242847 magnetization
Broyden mixing:
rms(total) = 0.13004E+02 rms(broyden)= 0.13004E+02
rms(prec ) = 0.13667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
1.8988 1.7244 1.7244 0.5606 0.5606 0.5698 0.2598 0.2598 0.2812 0.2812
0.2573 0.1642 0.1642 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672533.81783904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7174.78648991
PAW double counting = 1024697.65023818 -1023056.33598637
entropy T*S EENTRO = 0.00054707
eigenvalues EBANDS = -28344.22483116
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -655.77808512 eV
energy without entropy = -655.77863219 energy(sigma->0) = -655.77826747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1993: real time 0.1993
SETDIJ: cpu time 0.0803: real time 0.0803
EDDAV: cpu time 153.1511: real time 153.2233
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.7243: real time 0.7369
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 154.1798: real time 154.2646
eigenvalue-minimisations : 9808
total energy-change (2. order) : 0.1344024E+02 (-0.5185979E+01)
number of electron 1526.0004863 magnetization
augmentation part 276.1199608 magnetization
Broyden mixing:
rms(total) = 0.10960E+02 rms(broyden)= 0.10959E+02
rms(prec ) = 0.12304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
1.8891 1.8869 1.8869 0.5772 0.5772 0.6238 0.2598 0.2598 0.3093 0.3093
0.2383 0.2383 0.1641 0.1641 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672367.61724912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.21869370
PAW double counting = 1039898.03487405 -1038306.26150954
entropy T*S EENTRO = -0.03115276
eigenvalues EBANDS = -28436.84480223
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -642.33784962 eV
energy without entropy = -642.30669686 energy(sigma->0) = -642.32746537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2006: real time 0.2006
SETDIJ: cpu time 0.0817: real time 0.0817
EDDAV: cpu time 149.7567: real time 149.8046
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7166: real time 0.7246
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 150.7810: real time 150.8369
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.7981738E+00 (-0.1448227E+01)
number of electron 1526.0005740 magnetization
augmentation part 276.7457507 magnetization
Broyden mixing:
rms(total) = 0.10800E+02 rms(broyden)= 0.10800E+02
rms(prec ) = 0.12184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
1.9794 1.9794 1.9525 0.6372 0.6372 0.5311 0.4560 0.4560 0.2598 0.2598
0.2719 0.2719 0.2636 0.1641 0.1641 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672394.96571274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.10800779
PAW double counting = 1044132.46883050 -1042552.75548254
entropy T*S EENTRO = -0.05418852
eigenvalues EBANDS = -28394.50442661
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -641.53967584 eV
energy without entropy = -641.48548732 energy(sigma->0) = -641.52161300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2113: real time 0.2113
SETDIJ: cpu time 0.0863: real time 0.0863
EDDAV: cpu time 152.7814: real time 152.8316
DOS: cpu time 0.0047: real time 0.0048
CHARGE: cpu time 0.7338: real time 0.7418
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 153.8392: real time 153.8973
eigenvalue-minimisations : 9800
total energy-change (2. order) :-0.3184501E+02 (-0.1882944E+01)
number of electron 1526.0008806 magnetization
augmentation part 277.4807579 magnetization
Broyden mixing:
rms(total) = 0.94802E+01 rms(broyden)= 0.94797E+01
rms(prec ) = 0.13373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.2986 2.2986 1.9583 0.8385 0.8385 0.5967 0.5967 0.5139 0.2598 0.2598
0.2805 0.2805 0.1641 0.1641 0.2644 0.2644 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672394.74638237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7164.13212267
PAW double counting = 1049844.74192723 -1048268.10069397
entropy T*S EENTRO = 0.00676275
eigenvalues EBANDS = -28425.58171534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -673.38468275 eV
energy without entropy = -673.39144550 energy(sigma->0) = -673.38693700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2084: real time 0.2084
SETDIJ: cpu time 0.0775: real time 0.0775
EDDAV: cpu time 146.0896: real time 146.1401
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6769: real time 0.6958
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 147.0786: real time 147.1480
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.1131989E+02 (-0.6121062E+00)
number of electron 1526.0002781 magnetization
augmentation part 276.4218895 magnetization
Broyden mixing:
rms(total) = 0.85988E+01 rms(broyden)= 0.85988E+01
rms(prec ) = 0.12006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
2.9178 2.9178 1.7292 1.0321 1.0321 0.7811 0.6274 0.6274 0.2598 0.2598
0.3341 0.3341 0.2678 0.2678 0.1641 0.1641 0.2589 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672542.59424280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7168.28005665
PAW double counting = 1048744.96509754 -1047161.52472061
entropy T*S EENTRO = -0.18321008
eigenvalues EBANDS = -28277.17107116
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.06479417 eV
energy without entropy = -661.88158409 energy(sigma->0) = -662.00372414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2018: real time 0.2018
SETDIJ: cpu time 0.1979: real time 0.1979
EDDAV: cpu time 147.5708: real time 147.6244
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7298: real time 0.7383
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 148.7276: real time 148.7896
eigenvalue-minimisations : 9256
total energy-change (2. order) :-0.4468644E+02 (-0.6522298E+01)
number of electron 1526.0014068 magnetization
augmentation part 277.8969425 magnetization
Broyden mixing:
rms(total) = 0.75990E+01 rms(broyden)= 0.75974E+01
rms(prec ) = 0.14889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.5839 2.5839 1.6688 1.2858 1.2858 0.6356 0.6356 0.6954 0.2598 0.2598
0.4356 0.3114 0.3114 0.2690 0.2690 0.1641 0.1641 0.1997 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -672966.62444020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.92466013
PAW double counting = 1065769.99459238 -1064250.57468445
entropy T*S EENTRO = 0.07311836
eigenvalues EBANDS = -27831.70777998
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.75123747 eV
energy without entropy = -706.82435584 energy(sigma->0) = -706.77561026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.3836: real time 0.3835
SETDIJ: cpu time 0.0714: real time 0.0714
EDDAV: cpu time 147.7392: real time 147.8040
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7513: real time 0.7591
MIXING: cpu time 0.0250: real time 0.0250
--------------------------------------------
LOOP: cpu time 148.9761: real time 149.0487
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.2085678E+02 (-0.2390190E+01)
number of electron 1526.0004751 magnetization
augmentation part 278.0511898 magnetization
Broyden mixing:
rms(total) = 0.73416E+01 rms(broyden)= 0.73413E+01
rms(prec ) = 0.13414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
2.4461 2.4461 1.8488 1.3574 1.3574 0.6437 0.6437 0.2598 0.2598 0.5011
0.5011 0.3638 0.1641 0.1641 0.1995 0.2812 0.2812 0.2641 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673068.13064225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.69765125
PAW double counting = 1079259.53293737 -1077765.31928746
entropy T*S EENTRO = 0.26618599
eigenvalues EBANDS = -27679.10459422
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685.89445304 eV
energy without entropy = -686.16063902 energy(sigma->0) = -685.98318170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2009: real time 0.2008
SETDIJ: cpu time 0.1077: real time 0.1077
EDDAV: cpu time 146.8507: real time 146.9162
DOS: cpu time 0.0063: real time 0.0064
CHARGE: cpu time 0.9193: real time 0.9290
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 148.1107: real time 148.1859
eigenvalue-minimisations : 9120
total energy-change (2. order) : 0.1136083E+02 (-0.2530281E+00)
number of electron 1526.0004496 magnetization
augmentation part 277.8470693 magnetization
Broyden mixing:
rms(total) = 0.69925E+01 rms(broyden)= 0.69924E+01
rms(prec ) = 0.12489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.3357 2.3357 1.7821 1.4887 1.4887 0.6265 0.6265 0.5113 0.5113 0.2598
0.2598 0.4738 0.3431 0.3431 0.1641 0.1641 0.2680 0.2680 0.1996 0.2883
0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673087.11427458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.26892778
PAW double counting = 1083040.44789502 -1081545.80617473
entropy T*S EENTRO = 0.18236500
eigenvalues EBANDS = -27648.67566118
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -674.53362641 eV
energy without entropy = -674.71599141 energy(sigma->0) = -674.59441474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2109: real time 0.2108
SETDIJ: cpu time 0.0840: real time 0.0840
EDDAV: cpu time 153.5123: real time 153.5742
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.7055: real time 0.7128
MIXING: cpu time 0.0265: real time 0.0265
--------------------------------------------
LOOP: cpu time 154.5437: real time 154.6128
eigenvalue-minimisations : 9424
total energy-change (2. order) : 0.6899092E+01 (-0.1551299E+00)
number of electron 1526.0005470 magnetization
augmentation part 277.7740529 magnetization
Broyden mixing:
rms(total) = 0.67124E+01 rms(broyden)= 0.67123E+01
rms(prec ) = 0.11942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.2451 2.2451 2.0054 2.0054 1.2570 0.8555 0.8555 0.6181 0.6181 0.6021
0.2598 0.2598 0.4093 0.1641 0.1641 0.3079 0.3079 0.2687 0.2687 0.1996
0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673084.87124444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.73903136
PAW double counting = 1084673.14720098 -1083177.05707280
entropy T*S EENTRO = 0.11650356
eigenvalues EBANDS = -27644.87224896
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.63453402 eV
energy without entropy = -667.75103758 energy(sigma->0) = -667.67336854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1883: real time 0.1883
SETDIJ: cpu time 0.0867: real time 0.0867
EDDAV: cpu time 154.3689: real time 154.4920
DOS: cpu time 0.0096: real time 0.0096
CHARGE: cpu time 0.7188: real time 0.7274
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 155.3997: real time 155.5314
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.2123032E+02 (-0.4643808E+00)
number of electron 1526.0004803 magnetization
augmentation part 276.9849415 magnetization
Broyden mixing:
rms(total) = 0.58513E+01 rms(broyden)= 0.58508E+01
rms(prec ) = 0.93047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
2.2927 2.2927 2.2249 2.2249 1.1634 1.0369 1.0369 0.6269 0.6269 0.5462
0.2598 0.2598 0.4764 0.3825 0.1641 0.1641 0.2700 0.2700 0.2964 0.2964
0.1996 0.2523 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673187.53877950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.24086253
PAW double counting = 1084381.04968079 -1082879.37891897
entropy T*S EENTRO = -0.14167254
eigenvalues EBANDS = -27526.79867898
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.40421038 eV
energy without entropy = -646.26253784 energy(sigma->0) = -646.35698620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2074: real time 0.2074
SETDIJ: cpu time 0.0811: real time 0.0811
EDDAV: cpu time 156.5547: real time 156.6208
DOS: cpu time 0.0095: real time 0.0095
CHARGE: cpu time 0.7746: real time 0.7836
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 157.6603: real time 157.7353
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.1034135E+02 (-0.4848256E+00)
number of electron 1526.0007929 magnetization
augmentation part 276.3732368 magnetization
Broyden mixing:
rms(total) = 0.54634E+01 rms(broyden)= 0.54632E+01
rms(prec ) = 0.77526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7713
2.4279 2.4279 2.2855 2.2855 1.1283 1.1283 1.0278 0.6354 0.6354 0.2598
0.2598 0.5457 0.5019 0.5019 0.1641 0.1641 0.3177 0.3001 0.3001 0.2670
0.2670 0.1996 0.2513 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673282.85661456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.12412776
PAW double counting = 1083469.23010637 -1081963.57332513
entropy T*S EENTRO = -0.12002483
eigenvalues EBANDS = -27426.03042743
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -636.06286153 eV
energy without entropy = -635.94283670 energy(sigma->0) = -636.02285325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2162: real time 0.2162
SETDIJ: cpu time 0.0781: real time 0.0781
EDDAV: cpu time 146.3152: real time 146.3587
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.7195: real time 0.7281
MIXING: cpu time 0.0234: real time 0.0234
--------------------------------------------
LOOP: cpu time 147.3558: real time 147.4079
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.2978800E+01 (-0.9275630E-01)
number of electron 1526.0004248 magnetization
augmentation part 276.3865286 magnetization
Broyden mixing:
rms(total) = 0.53687E+01 rms(broyden)= 0.53687E+01
rms(prec ) = 0.74217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
2.4087 2.4087 2.4233 2.4233 1.2262 1.2262 1.1476 0.6899 0.6899 0.5992
0.5992 0.2598 0.2598 0.4948 0.4354 0.1641 0.1641 0.3086 0.3086 0.2688
0.2688 0.1996 0.2728 0.2539 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673271.82171024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.37619579
PAW double counting = 1082859.72229374 -1081355.88392103
entropy T*S EENTRO = -0.14797547
eigenvalues EBANDS = -27431.49224032
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -633.08406125 eV
energy without entropy = -632.93608578 energy(sigma->0) = -633.03473610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1670: real time 0.1669
SETDIJ: cpu time 0.0524: real time 0.0523
EDDAV: cpu time 142.2140: real time 142.2639
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.6907: real time 0.6977
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 143.1555: real time 143.2123
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.3556120E+01 (-0.1403832E+00)
number of electron 1526.0005162 magnetization
augmentation part 276.3879787 magnetization
Broyden mixing:
rms(total) = 0.49655E+01 rms(broyden)= 0.49655E+01
rms(prec ) = 0.68465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
2.6112 2.6112 2.3690 2.3690 1.2625 1.2625 1.3049 0.7735 0.7735 0.6082
0.6082 0.2598 0.2598 0.5398 0.4558 0.1641 0.1641 0.3101 0.3049 0.3049
0.2690 0.2690 0.1996 0.2532 0.2295 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673235.47852227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.45694892
PAW double counting = 1080794.96728784 -1079291.07003988
entropy T*S EENTRO = -0.13322495
eigenvalues EBANDS = -27463.43368743
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -629.52794148 eV
energy without entropy = -629.39471653 energy(sigma->0) = -629.48353316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1638: real time 0.1637
SETDIJ: cpu time 0.0971: real time 0.0971
EDDAV: cpu time 142.5528: real time 142.6142
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.7407: real time 0.7491
MIXING: cpu time 0.0264: real time 0.0264
--------------------------------------------
LOOP: cpu time 143.5850: real time 143.6547
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.4945331E+01 (-0.1930316E+00)
number of electron 1526.0004772 magnetization
augmentation part 276.2551874 magnetization
Broyden mixing:
rms(total) = 0.44766E+01 rms(broyden)= 0.44765E+01
rms(prec ) = 0.58263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
2.8571 2.8571 2.4147 2.4147 1.3106 1.3106 1.2380 0.8447 0.8447 0.6126
0.6126 0.6344 0.2598 0.2598 0.4044 0.4044 0.1641 0.1641 0.2677 0.2677
0.2946 0.2946 0.2968 0.2515 0.2282 0.1997 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673246.38805777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.72583623
PAW double counting = 1078939.23528476 -1077434.61155667
entropy T*S EENTRO = 0.03539140
eigenvalues EBANDS = -27447.74280426
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.58261003 eV
energy without entropy = -624.61800142 energy(sigma->0) = -624.59440716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.3041: real time 0.3040
SETDIJ: cpu time 0.0874: real time 0.0874
EDDAV: cpu time 148.2440: real time 148.3270
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7678: real time 0.7760
MIXING: cpu time 0.0392: real time 0.0392
--------------------------------------------
LOOP: cpu time 149.4475: real time 149.5385
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.4385346E+01 (-0.1351297E+00)
number of electron 1526.0004807 magnetization
augmentation part 276.2223000 magnetization
Broyden mixing:
rms(total) = 0.39779E+01 rms(broyden)= 0.39778E+01
rms(prec ) = 0.49294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
3.0843 3.0843 2.5330 2.1290 1.4567 1.4567 1.2169 0.8888 0.8888 0.6173
0.6173 0.6362 0.2598 0.2598 0.4750 0.4750 0.3847 0.1641 0.1641 0.3088
0.3088 0.2686 0.2686 0.2781 0.2531 0.2283 0.1996 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673246.13868214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.67552089
PAW double counting = 1076565.60281293 -1075061.16591699
entropy T*S EENTRO = 0.00989896
eigenvalues EBANDS = -27442.34419443
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -620.19726449 eV
energy without entropy = -620.20716345 energy(sigma->0) = -620.20056414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.4758: real time 0.4757
SETDIJ: cpu time 0.0759: real time 0.0759
EDDAV: cpu time 154.3483: real time 154.5120
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7098: real time 0.7171
MIXING: cpu time 0.0364: real time 0.0364
--------------------------------------------
LOOP: cpu time 155.6508: real time 155.8218
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.2953697E+01 (-0.8141731E-01)
number of electron 1526.0005629 magnetization
augmentation part 276.2114346 magnetization
Broyden mixing:
rms(total) = 0.35227E+01 rms(broyden)= 0.35226E+01
rms(prec ) = 0.42642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
3.1825 3.1825 2.8809 1.6048 1.6048 1.5969 1.3261 0.9145 0.9145 0.6292
0.6292 0.6117 0.2598 0.2598 0.4843 0.4843 0.4468 0.3628 0.1641 0.1641
0.2685 0.2685 0.2967 0.2967 0.2847 0.2544 0.2276 0.1996 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673228.39760136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.21355174
PAW double counting = 1074002.85483078 -1072496.89611876
entropy T*S EENTRO = -0.05905951
eigenvalues EBANDS = -27458.12246683
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -617.24356765 eV
energy without entropy = -617.18450814 energy(sigma->0) = -617.22388115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2197: real time 0.2196
SETDIJ: cpu time 0.3495: real time 0.3495
EDDAV: cpu time 160.3232: real time 160.4045
DOS: cpu time 0.0072: real time 0.0072
CHARGE: cpu time 0.7004: real time 0.7131
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 161.6574: real time 161.7513
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.1892556E+01 (-0.6697397E-01)
number of electron 1526.0004026 magnetization
augmentation part 276.0955120 magnetization
Broyden mixing:
rms(total) = 0.32666E+01 rms(broyden)= 0.32665E+01
rms(prec ) = 0.37575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
3.2740 3.2740 3.0764 1.6507 1.6507 1.6243 1.1402 0.9328 0.9328 0.7269
0.6605 0.6605 0.5824 0.5824 0.2598 0.2598 0.4093 0.4093 0.1641 0.1641
0.3041 0.3041 0.2682 0.2682 0.2933 0.2547 0.2295 0.2295 0.1996 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673244.18525380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.31524257
PAW double counting = 1072799.71460114 -1071292.19570664
entropy T*S EENTRO = -0.10744487
eigenvalues EBANDS = -27442.05574638
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -615.35101169 eV
energy without entropy = -615.24356683 energy(sigma->0) = -615.31519674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2018: real time 0.2018
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 158.0060: real time 158.0799
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.7019: real time 0.7117
MIXING: cpu time 0.0401: real time 0.0401
--------------------------------------------
LOOP: cpu time 159.0372: real time 159.1208
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.1369653E+01 (-0.3999335E-01)
number of electron 1526.0004855 magnetization
augmentation part 276.0477395 magnetization
Broyden mixing:
rms(total) = 0.30368E+01 rms(broyden)= 0.30368E+01
rms(prec ) = 0.33637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
3.3911 3.3911 3.2714 1.8222 1.6638 1.6638 0.9939 0.9939 0.8882 0.8882
0.7144 0.7144 0.6252 0.6252 0.2598 0.2598 0.4161 0.4161 0.1641 0.1641
0.3146 0.3146 0.2688 0.2688 0.2980 0.2581 0.2569 0.2569 0.2274 0.1996
0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673248.57228729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.22474371
PAW double counting = 1071749.62271463 -1070241.24317246
entropy T*S EENTRO = -0.10354957
eigenvalues EBANDS = -27437.07310368
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -613.98135838 eV
energy without entropy = -613.87780881 energy(sigma->0) = -613.94684185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2496: real time 0.2496
SETDIJ: cpu time 0.0786: real time 0.0786
EDDAV: cpu time 159.6917: real time 159.7717
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7240: real time 0.7333
MIXING: cpu time 0.0399: real time 0.0399
--------------------------------------------
LOOP: cpu time 160.7895: real time 160.8787
eigenvalue-minimisations : 9816
total energy-change (2. order) : 0.1509151E+01 (-0.5201811E-01)
number of electron 1526.0004560 magnetization
augmentation part 276.0352410 magnetization
Broyden mixing:
rms(total) = 0.26915E+01 rms(broyden)= 0.26914E+01
rms(prec ) = 0.28818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8654
3.5201 3.5201 3.3889 1.9765 1.7542 1.7542 1.1044 1.1044 0.9159 0.9159
0.7539 0.7539 0.6181 0.6181 0.2598 0.2598 0.4517 0.4517 0.3618 0.3618
0.1641 0.1641 0.2684 0.2684 0.2997 0.2997 0.2791 0.2565 0.2249 0.2249
0.1996 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673239.63461203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.00592220
PAW double counting = 1069928.02317643 -1068418.21258384
entropy T*S EENTRO = -0.06299599
eigenvalues EBANDS = -27445.75441007
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -612.47220702 eV
energy without entropy = -612.40921103 energy(sigma->0) = -612.45120836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.3331: real time 0.3331
SETDIJ: cpu time 0.0913: real time 0.0913
EDDAV: cpu time 163.4162: real time 163.4853
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.8395: real time 0.8488
MIXING: cpu time 0.1733: real time 0.1733
--------------------------------------------
LOOP: cpu time 164.8583: real time 164.9367
eigenvalue-minimisations : 9808
total energy-change (2. order) : 0.1370606E+01 (-0.9192013E-01)
number of electron 1526.0005598 magnetization
augmentation part 275.9697942 magnetization
Broyden mixing:
rms(total) = 0.22434E+01 rms(broyden)= 0.22433E+01
rms(prec ) = 0.23485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8871
3.6711 3.6711 3.4045 1.9815 1.9815 1.9830 1.1907 1.1907 0.9331 0.9331
0.7926 0.7926 0.6268 0.6268 0.2598 0.2598 0.4975 0.4975 0.4249 0.4249
0.1641 0.1641 0.3061 0.3061 0.2684 0.2684 0.2897 0.2632 0.2473 0.2315
0.2243 0.1996 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673244.08399258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.27717114
PAW double counting = 1067249.91902143 -1065736.18935873
entropy T*S EENTRO = -0.00830051
eigenvalues EBANDS = -27444.17943824
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -611.10160120 eV
energy without entropy = -611.09330069 energy(sigma->0) = -611.09883437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1950: real time 0.1949
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 155.5687: real time 155.6601
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.7821: real time 0.7935
MIXING: cpu time 0.0703: real time 0.0703
--------------------------------------------
LOOP: cpu time 156.6974: real time 156.8002
eigenvalue-minimisations : 9520
total energy-change (2. order) : 0.5319212E+00 (-0.5528466E-01)
number of electron 1526.0005502 magnetization
augmentation part 275.8575996 magnetization
Broyden mixing:
rms(total) = 0.18869E+01 rms(broyden)= 0.18869E+01
rms(prec ) = 0.20095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
3.9535 3.9535 3.2607 2.2766 2.2766 1.9995 1.2383 1.2383 0.9246 0.9246
0.8184 0.8184 0.6336 0.6336 0.6051 0.6051 0.2598 0.2598 0.4276 0.4276
0.1641 0.1641 0.2685 0.2685 0.3110 0.3110 0.3086 0.3086 0.2558 0.2558
0.1996 0.2277 0.2201 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673256.26303765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7157.95509202
PAW double counting = 1065578.40830702 -1064060.06514517
entropy T*S EENTRO = 0.00333039
eigenvalues EBANDS = -27436.77152293
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.56968003 eV
energy without entropy = -610.57301043 energy(sigma->0) = -610.57079017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2251: real time 0.2250
SETDIJ: cpu time 0.0761: real time 0.0760
EDDAV: cpu time 139.2502: real time 139.3443
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.6338: real time 0.6424
MIXING: cpu time 0.0449: real time 0.0449
--------------------------------------------
LOOP: cpu time 140.2356: real time 140.3382
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.3696298E+00 (-0.4367689E-01)
number of electron 1526.0005813 magnetization
augmentation part 275.8548427 magnetization
Broyden mixing:
rms(total) = 0.14400E+01 rms(broyden)= 0.14399E+01
rms(prec ) = 0.15927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
4.0776 4.0776 3.3926 2.3995 2.3995 2.0953 1.2727 1.2727 0.9313 0.9313
0.8610 0.8610 0.6361 0.6361 0.6094 0.6094 0.2598 0.2598 0.4447 0.4447
0.3584 0.3584 0.1641 0.1641 0.3027 0.3027 0.2684 0.2684 0.2711 0.2664
0.2471 0.1996 0.2293 0.2205 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673242.83526171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.32138084
PAW double counting = 1063895.91386496 -1062373.24248895
entropy T*S EENTRO = 0.02247896
eigenvalues EBANDS = -27454.54332060
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.20005021 eV
energy without entropy = -610.22252917 energy(sigma->0) = -610.20754320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2097: real time 0.2097
SETDIJ: cpu time 0.1039: real time 0.1039
EDDAV: cpu time 123.3921: real time 123.4511
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6119: real time 0.6186
MIXING: cpu time 0.0540: real time 0.0540
--------------------------------------------
LOOP: cpu time 124.3767: real time 124.4423
eigenvalue-minimisations : 9992
total energy-change (2. order) :-0.1115958E+00 (-0.3191083E-01)
number of electron 1526.0004865 magnetization
augmentation part 275.8641282 magnetization
Broyden mixing:
rms(total) = 0.11972E+01 rms(broyden)= 0.11972E+01
rms(prec ) = 0.15298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9314
4.0298 4.0298 3.6136 2.4743 2.4743 2.0557 1.3766 1.3766 0.9746 0.9746
0.8915 0.8915 0.6916 0.6916 0.6288 0.6288 0.2598 0.2598 0.4926 0.4926
0.3985 0.3985 0.1641 0.1641 0.3102 0.3102 0.2685 0.2685 0.2946 0.2946
0.2532 0.2532 0.1996 0.2282 0.2202 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673242.76832356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7158.36108390
PAW double counting = 1061865.88518549 -1060340.70031724
entropy T*S EENTRO = 0.03970920
eigenvalues EBANDS = -27457.29228011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.31164604 eV
energy without entropy = -610.35135524 energy(sigma->0) = -610.32488244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2626: real time 0.2625
SETDIJ: cpu time 0.0770: real time 0.0771
EDDAV: cpu time 111.8129: real time 111.8865
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.6797: real time 0.6880
MIXING: cpu time 0.0542: real time 0.0542
--------------------------------------------
LOOP: cpu time 112.8900: real time 112.9718
eigenvalue-minimisations : 9488
total energy-change (2. order) :-0.1420528E+00 (-0.2134327E-01)
number of electron 1526.0005460 magnetization
augmentation part 275.7678066 magnetization
Broyden mixing:
rms(total) = 0.10903E+01 rms(broyden)= 0.10903E+01
rms(prec ) = 0.15522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
3.9983 3.9983 3.8299 2.5490 2.5490 1.9721 1.5130 1.5130 1.0181 1.0181
0.9482 0.9482 0.6952 0.6952 0.6287 0.6287 0.2598 0.2598 0.5274 0.5274
0.4075 0.4075 0.1641 0.1641 0.3221 0.3221 0.2685 0.2685 0.3026 0.3026
0.2573 0.2573 0.2349 0.2305 0.2200 0.1996 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673260.32681854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.02331569
PAW double counting = 1060142.30012343 -1058613.20487449
entropy T*S EENTRO = 0.04599987
eigenvalues EBANDS = -27444.45474109
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.45369886 eV
energy without entropy = -610.49969873 energy(sigma->0) = -610.46903215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1884: real time 0.1884
SETDIJ: cpu time 0.0799: real time 0.0799
EDDAV: cpu time 114.8051: real time 114.8593
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.6083: real time 0.6140
MIXING: cpu time 0.0462: real time 0.0461
--------------------------------------------
LOOP: cpu time 115.7345: real time 115.7943
eigenvalue-minimisations : 9552
total energy-change (2. order) :-0.2010716E-01 (-0.9685298E-02)
number of electron 1526.0005226 magnetization
augmentation part 275.6272314 magnetization
Broyden mixing:
rms(total) = 0.10673E+01 rms(broyden)= 0.10673E+01
rms(prec ) = 0.15675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
4.1097 4.1097 3.8331 2.6603 2.6603 2.0187 1.5648 1.5648 1.0337 1.0337
0.9568 0.9568 0.7063 0.7063 0.6293 0.6293 0.5489 0.5489 0.2598 0.2598
0.4184 0.4184 0.3538 0.3538 0.1641 0.1641 0.3018 0.3018 0.2685 0.2685
0.2645 0.2645 0.1996 0.1975 0.2371 0.2371 0.2221 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673285.80694757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.83329698
PAW double counting = 1059255.55461869 -1057723.07435921
entropy T*S EENTRO = 0.04467215
eigenvalues EBANDS = -27423.18838334
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.47380602 eV
energy without entropy = -610.51847817 energy(sigma->0) = -610.48869673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2483: real time 0.2482
SETDIJ: cpu time 0.0898: real time 0.0897
EDDAV: cpu time 118.3235: real time 118.3936
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6515: real time 0.6614
MIXING: cpu time 0.0547: real time 0.0547
--------------------------------------------
LOOP: cpu time 119.3735: real time 119.4534
eigenvalue-minimisations : 9672
total energy-change (2. order) : 0.1477592E+00 (-0.4276624E-02)
number of electron 1526.0005204 magnetization
augmentation part 275.5533189 magnetization
Broyden mixing:
rms(total) = 0.98610E+00 rms(broyden)= 0.98609E+00
rms(prec ) = 0.14456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
4.3193 4.3193 3.5428 2.7930 2.7930 2.1069 1.5862 1.5862 1.0714 1.0714
0.9673 0.9673 0.7129 0.7129 0.6308 0.6308 0.2598 0.2598 0.5308 0.5308
0.4864 0.4864 0.4041 0.4041 0.1641 0.1641 0.2685 0.2685 0.3096 0.3096
0.3066 0.3066 0.2544 0.2544 0.1996 0.1975 0.2194 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673299.46054151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.33850240
PAW double counting = 1058852.07388328 -1057317.78933269
entropy T*S EENTRO = 0.04070290
eigenvalues EBANDS = -27411.69255746
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.32604678 eV
energy without entropy = -610.36674969 energy(sigma->0) = -610.33961442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1892: real time 0.1892
SETDIJ: cpu time 0.0739: real time 0.0738
EDDAV: cpu time 120.2280: real time 120.2942
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.7167: real time 0.7223
MIXING: cpu time 0.0446: real time 0.0446
--------------------------------------------
LOOP: cpu time 121.2557: real time 121.3275
eigenvalue-minimisations : 9760
total energy-change (2. order) : 0.3192650E+00 (-0.1144943E-01)
number of electron 1526.0006032 magnetization
augmentation part 275.4851291 magnetization
Broyden mixing:
rms(total) = 0.75829E+00 rms(broyden)= 0.75827E+00
rms(prec ) = 0.10820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
4.2725 4.2725 3.2769 2.8178 2.8178 2.0861 1.6140 1.6140 1.1033 1.1033
0.9682 0.9682 0.7080 0.7080 0.6294 0.6294 0.5766 0.5766 0.6150 0.2598
0.2598 0.4919 0.4194 0.4194 0.1641 0.1641 0.3297 0.3297 0.3039 0.3039
0.2685 0.2685 0.2599 0.2599 0.2440 0.1996 0.1975 0.2297 0.2207 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673307.30369677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.92102854
PAW double counting = 1058297.19823447 -1056760.51118035
entropy T*S EENTRO = 0.03235850
eigenvalues EBANDS = -27406.50682251
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.00678183 eV
energy without entropy = -610.03914032 energy(sigma->0) = -610.01756799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1519: real time 0.1519
SETDIJ: cpu time 0.0464: real time 0.0464
EDDAV: cpu time 107.8229: real time 107.8895
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5959: real time 0.6085
MIXING: cpu time 0.0436: real time 0.0437
--------------------------------------------
LOOP: cpu time 108.6642: real time 108.7434
eigenvalue-minimisations : 9344
total energy-change (2. order) : 0.9840205E-02 (-0.2715692E-02)
number of electron 1526.0004878 magnetization
augmentation part 275.4569376 magnetization
Broyden mixing:
rms(total) = 0.70690E+00 rms(broyden)= 0.70690E+00
rms(prec ) = 0.10419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
4.2482 4.2482 3.2279 2.8255 2.8255 2.0808 1.6296 1.6296 1.1046 1.1046
0.9634 0.9634 0.7166 0.7166 0.6296 0.6296 0.5948 0.5948 0.6074 0.2598
0.2598 0.5176 0.4113 0.4113 0.3358 0.3358 0.3022 0.3022 0.2685 0.2685
0.1641 0.1641 0.2570 0.2570 0.2312 0.2312 0.1996 0.1975 0.2171 0.2091
0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673309.08639762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.99619550
PAW double counting = 1058048.34052711 -1056510.97826773
entropy T*S EENTRO = 0.03229407
eigenvalues EBANDS = -27405.46458924
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.99694162 eV
energy without entropy = -610.02923569 energy(sigma->0) = -610.00770631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1497: real time 0.1497
SETDIJ: cpu time 0.0470: real time 0.0470
EDDAV: cpu time 105.8436: real time 105.8993
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5712: real time 0.5779
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 106.6624: real time 106.7247
eigenvalue-minimisations : 10064
total energy-change (2. order) :-0.1290011E-01 (-0.6983790E-03)
number of electron 1526.0004779 magnetization
augmentation part 275.4568233 magnetization
Broyden mixing:
rms(total) = 0.70250E+00 rms(broyden)= 0.70250E+00
rms(prec ) = 0.10479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
4.2759 4.2759 3.3666 2.8504 2.8504 2.1133 1.6801 1.6801 1.0956 1.0956
0.8940 0.8940 0.9298 0.9298 0.7556 0.7556 0.6299 0.6299 0.2598 0.2598
0.5222 0.5222 0.5008 0.5008 0.4032 0.4032 0.1641 0.1641 0.3320 0.2685
0.2685 0.3065 0.3065 0.3060 0.2599 0.2599 0.2495 0.1996 0.1975 0.2286
0.2204 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673309.73068385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.99587930
PAW double counting = 1057937.28098762 -1056399.74819034
entropy T*S EENTRO = 0.03276308
eigenvalues EBANDS = -27405.00389383
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.00984173 eV
energy without entropy = -610.04260481 energy(sigma->0) = -610.02076276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1516: real time 0.1515
SETDIJ: cpu time 0.0512: real time 0.0512
EDDAV: cpu time 93.4052: real time 93.4998
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4899: real time 0.4964
MIXING: cpu time 0.0521: real time 0.0521
--------------------------------------------
LOOP: cpu time 94.1537: real time 94.2548
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.4065518E-01 (-0.1079066E-02)
number of electron 1526.0005091 magnetization
augmentation part 275.4521581 magnetization
Broyden mixing:
rms(total) = 0.64541E+00 rms(broyden)= 0.64541E+00
rms(prec ) = 0.97773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
4.4702 4.4702 3.8423 2.9429 2.9429 2.1943 1.9767 1.9767 1.2983 1.2983
0.9757 0.9757 0.9315 0.9315 0.6990 0.6990 0.6304 0.6304 0.6412 0.6412
0.2598 0.2598 0.5332 0.4551 0.4551 0.3952 0.1641 0.1641 0.3306 0.3306
0.3050 0.3050 0.2685 0.2685 0.2694 0.2694 0.2528 0.2528 0.1996 0.1975
0.2281 0.2198 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673315.38251984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.04975575
PAW double counting = 1057575.98753456 -1056037.84412376
entropy T*S EENTRO = 0.03081037
eigenvalues EBANDS = -27399.97393992
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.96918655 eV
energy without entropy = -609.99999693 energy(sigma->0) = -609.97945668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1671: real time 0.1670
SETDIJ: cpu time 0.0506: real time 0.0506
EDDAV: cpu time 89.6143: real time 89.6588
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4900: real time 0.4961
MIXING: cpu time 0.0519: real time 0.0519
--------------------------------------------
LOOP: cpu time 90.3769: real time 90.4274
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.1512291E+00 (-0.4363391E-02)
number of electron 1526.0005488 magnetization
augmentation part 275.4433317 magnetization
Broyden mixing:
rms(total) = 0.51573E+00 rms(broyden)= 0.51571E+00
rms(prec ) = 0.76076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
4.7047 4.7047 3.7793 3.1080 3.1080 2.2421 2.1972 2.1972 1.3048 1.3048
0.9791 0.9791 0.9753 0.9753 0.6746 0.6746 0.6302 0.6302 0.6616 0.6616
0.5705 0.2598 0.2598 0.4559 0.4559 0.4013 0.3494 0.3494 0.1641 0.1641
0.3053 0.3053 0.2685 0.2685 0.2856 0.2856 0.2539 0.2539 0.1996 0.1975
0.2332 0.2289 0.2206 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673327.40591641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.12449998
PAW double counting = 1057097.60131898 -1055558.77934450
entropy T*S EENTRO = 0.01980110
eigenvalues EBANDS = -27388.54161283
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.81795741 eV
energy without entropy = -609.83775850 energy(sigma->0) = -609.82455777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1473: real time 0.1472
SETDIJ: cpu time 0.0465: real time 0.0465
EDDAV: cpu time 92.4726: real time 92.5161
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4981: real time 0.5030
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 93.2170: real time 93.2654
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1387440E+00 (-0.6616236E-02)
number of electron 1526.0005448 magnetization
augmentation part 275.4331000 magnetization
Broyden mixing:
rms(total) = 0.40202E+00 rms(broyden)= 0.40199E+00
rms(prec ) = 0.52247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8777
3.4987 3.4987 2.6331 2.3394 2.3394 2.4139 1.7337 1.7337 1.2674 1.2674
0.9137 0.9137 0.7773 0.7773 0.6723 0.6723 0.0312 0.6269 0.5733 0.5733
0.4239 0.4239 0.4537 0.4537 0.3583 0.3435 0.1674 0.3087 0.2818 0.2818
0.2659 0.2659 0.2007 0.2543 0.2367 0.2367 0.2175 0.2287 0.2255 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673338.10859441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.19247736
PAW double counting = 1056859.46639122 -1055320.19082114
entropy T*S EENTRO = 0.00467619
eigenvalues EBANDS = -27378.20663891
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.67921341 eV
energy without entropy = -609.68388960 energy(sigma->0) = -609.68077214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1486: real time 0.1485
SETDIJ: cpu time 0.0487: real time 0.0487
EDDAV: cpu time 84.7578: real time 84.8062
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 0.4984: real time 0.5056
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 85.4998: real time 85.5553
eigenvalue-minimisations : 9304
total energy-change (2. order) :-0.1015206E+00 (-0.1019804E-01)
number of electron 1526.0004374 magnetization
augmentation part 275.4314371 magnetization
Broyden mixing:
rms(total) = 0.39342E+00 rms(broyden)= 0.39340E+00
rms(prec ) = 0.61359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8714
3.4398 3.4398 2.7020 2.2609 2.2609 2.3853 1.6567 1.6567 1.3413 1.3413
1.0737 0.9095 0.9095 0.7361 0.7361 0.5726 0.5726 0.5875 0.5875 0.5785
0.5785 0.4531 0.4531 0.1915 0.1915 0.1834 0.1834 0.3567 0.3482 0.3293
0.2843 0.2843 0.1944 0.2743 0.2679 0.2583 0.2454 0.2204 0.2307 0.2286
0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673325.71315583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.55223776
PAW double counting = 1055891.23510817 -1054349.41555298
entropy T*S EENTRO = 0.00606523
eigenvalues EBANDS = -27393.60873264
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.78073401 eV
energy without entropy = -609.78679924 energy(sigma->0) = -609.78275575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1478: real time 0.1478
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 86.1116: real time 86.1659
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.4937: real time 0.4993
MIXING: cpu time 0.0449: real time 0.0449
--------------------------------------------
LOOP: cpu time 86.8503: real time 86.9101
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.5862384E-01 (-0.2120573E-02)
number of electron 1526.0005627 magnetization
augmentation part 275.4405460 magnetization
Broyden mixing:
rms(total) = 0.30204E+00 rms(broyden)= 0.30203E+00
rms(prec ) = 0.47775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
3.9347 3.9347 2.6797 2.2838 2.2838 2.3828 1.8311 1.7128 1.7128 1.1821
1.1821 1.0187 1.0187 0.6831 0.6831 0.7501 0.7501 0.7184 0.5940 0.5940
0.5378 0.4544 0.4544 0.1389 0.1389 0.3811 0.3500 0.3500 0.2202 0.2202
0.3101 0.3101 0.3155 0.1936 0.2947 0.2633 0.2633 0.2358 0.2286 0.2196
0.2221 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673326.44341830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.37455511
PAW double counting = 1055726.39111449 -1054185.20585732
entropy T*S EENTRO = -0.00101840
eigenvalues EBANDS = -27392.00078203
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.72211017 eV
energy without entropy = -609.72109177 energy(sigma->0) = -609.72177071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1491: real time 0.1491
SETDIJ: cpu time 0.0473: real time 0.0473
EDDAV: cpu time 87.4997: real time 87.5541
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.4776: real time 0.4842
MIXING: cpu time 0.0501: real time 0.0500
--------------------------------------------
LOOP: cpu time 88.2276: real time 88.2884
eigenvalue-minimisations : 9720
total energy-change (2. order) : 0.9548152E-01 (-0.7690037E-02)
number of electron 1526.0005568 magnetization
augmentation part 275.4072178 magnetization
Broyden mixing:
rms(total) = 0.13774E+00 rms(broyden)= 0.13767E+00
rms(prec ) = 0.21505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9306
4.3555 4.3555 2.5167 2.5167 2.2897 2.2897 2.2097 1.7316 1.7316 1.2191
1.2191 1.0544 1.0544 0.6864 0.6864 0.7689 0.7689 0.6642 0.6009 0.6009
0.5815 0.0775 0.4347 0.4347 0.3872 0.3872 0.3578 0.3578 0.1514 0.3229
0.3021 0.3021 0.2279 0.2279 0.1954 0.2898 0.2632 0.2632 0.2353 0.2285
0.2195 0.2222 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673348.24197281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.53794139
PAW double counting = 1055356.53377264 -1053814.83093113
entropy T*S EENTRO = -0.00877185
eigenvalues EBANDS = -27370.77996319
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.62662866 eV
energy without entropy = -609.61785681 energy(sigma->0) = -609.62370471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1585: real time 0.1584
SETDIJ: cpu time 0.0528: real time 0.0528
EDDAV: cpu time 87.5754: real time 87.6302
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 0.5086: real time 0.5141
MIXING: cpu time 0.0635: real time 0.0634
--------------------------------------------
LOOP: cpu time 88.3621: real time 88.4224
eigenvalue-minimisations : 9640
total energy-change (2. order) : 0.2011450E-01 (-0.3800279E-02)
number of electron 1526.0005730 magnetization
augmentation part 275.3625045 magnetization
Broyden mixing:
rms(total) = 0.10369E+00 rms(broyden)= 0.10363E+00
rms(prec ) = 0.11610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
4.3810 4.3810 2.6221 2.6221 2.2590 2.2590 2.3239 1.7004 1.7004 1.2269
1.2269 1.0571 1.0571 0.6903 0.6903 0.7670 0.7670 0.6149 0.6149 0.5979
0.4521 0.4521 0.5102 0.0888 0.4436 0.4436 0.3796 0.3796 0.1729 0.2218
0.2218 0.3333 0.2948 0.2948 0.3074 0.1914 0.2823 0.2708 0.2597 0.2318
0.2202 0.2220 0.2291 0.2257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673362.19358999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.77107125
PAW double counting = 1055215.41141062 -1053673.01262482
entropy T*S EENTRO = -0.01603223
eigenvalues EBANDS = -27357.73004527
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60651416 eV
energy without entropy = -609.59048192 energy(sigma->0) = -609.60117008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.3592: real time 0.3592
SETDIJ: cpu time 0.0462: real time 0.0462
EDDAV: cpu time 86.2030: real time 86.2521
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4887: real time 0.4960
MIXING: cpu time 0.0478: real time 0.0478
--------------------------------------------
LOOP: cpu time 87.1484: real time 87.2047
eigenvalue-minimisations : 9584
total energy-change (2. order) : 0.4101872E-02 (-0.1751657E-02)
number of electron 1526.0004784 magnetization
augmentation part 275.3603643 magnetization
Broyden mixing:
rms(total) = 0.82092E-01 rms(broyden)= 0.82076E-01
rms(prec ) = 0.86031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8395
2.4207 2.4207 2.6073 2.4510 2.4510 2.1983 1.4085 1.4085 1.5304 1.5304
1.6096 0.7601 0.7601 0.7325 0.7325 0.6814 0.6814 0.5116 0.5116 0.5976
0.4836 0.1128 0.3986 0.3706 0.3706 0.3616 0.1645 0.3169 0.3169 0.2876
0.2876 0.2823 0.1981 0.2572 0.2292 0.2292 0.2180 0.2228 0.2328 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673368.23187050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.77007420
PAW double counting = 1055190.59563471 -1053648.25251501
entropy T*S EENTRO = -0.01882485
eigenvalues EBANDS = -27351.62820712
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60241228 eV
energy without entropy = -609.58358744 energy(sigma->0) = -609.59613734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1455: real time 0.1455
SETDIJ: cpu time 0.0491: real time 0.0490
EDDAV: cpu time 84.9117: real time 84.9592
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.4970: real time 0.5032
MIXING: cpu time 0.0443: real time 0.0443
--------------------------------------------
LOOP: cpu time 85.6504: real time 85.7040
eigenvalue-minimisations : 9368
total energy-change (2. order) :-0.1208780E-03 (-0.6973947E-03)
number of electron 1526.0004866 magnetization
augmentation part 275.3346046 magnetization
Broyden mixing:
rms(total) = 0.56741E-01 rms(broyden)= 0.56733E-01
rms(prec ) = 0.65013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
2.4020 2.4020 2.6100 2.4189 2.4189 2.2589 1.8236 1.4175 1.4175 1.4593
1.4593 0.8934 0.8934 0.8258 0.8258 0.6916 0.6916 0.5913 0.5913 0.5241
0.5241 0.1086 0.1629 0.4098 0.3728 0.3728 0.3645 0.3404 0.3103 0.3103
0.3141 0.1981 0.2812 0.2344 0.2344 0.2570 0.2513 0.2179 0.2228 0.2325
0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673371.70031884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.91525614
PAW double counting = 1055167.77265491 -1053624.99089536
entropy T*S EENTRO = -0.02002432
eigenvalues EBANDS = -27348.74250198
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60253316 eV
energy without entropy = -609.58250885 energy(sigma->0) = -609.59585839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1512: real time 0.1511
SETDIJ: cpu time 0.0497: real time 0.0496
EDDAV: cpu time 82.7380: real time 82.7832
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.4893: real time 0.4954
MIXING: cpu time 0.0483: real time 0.0483
--------------------------------------------
LOOP: cpu time 83.4810: real time 83.5322
eigenvalue-minimisations : 9256
total energy-change (2. order) : 0.5895827E-03 (-0.5356321E-03)
number of electron 1526.0004559 magnetization
augmentation part 275.3574430 magnetization
Broyden mixing:
rms(total) = 0.29774E-01 rms(broyden)= 0.29762E-01
rms(prec ) = 0.36884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
2.3963 2.3963 2.6416 2.5890 2.3524 2.3524 2.1731 1.4099 1.4099 1.2841
1.0032 1.0032 1.2087 1.0932 0.8565 0.7157 0.7157 0.5959 0.5959 0.5050
0.5050 0.1068 0.4322 0.4322 0.1424 0.3787 0.3609 0.3609 0.3318 0.3318
0.2915 0.2915 0.2790 0.1980 0.2578 0.2219 0.2219 0.2177 0.2497 0.2387
0.2387 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673367.23576832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.77238178
PAW double counting = 1055176.17982875 -1053633.81396332
entropy T*S EENTRO = -0.01860449
eigenvalues EBANDS = -27352.64911426
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60194358 eV
energy without entropy = -609.58333909 energy(sigma->0) = -609.59574208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1616: real time 0.1615
SETDIJ: cpu time 0.0550: real time 0.0550
EDDAV: cpu time 67.1131: real time 67.1561
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4532: real time 0.4596
MIXING: cpu time 0.0530: real time 0.0530
--------------------------------------------
LOOP: cpu time 67.8395: real time 67.8888
eigenvalue-minimisations : 9736
total energy-change (2. order) : 0.5464442E-04 (-0.1909826E-03)
number of electron 1526.0004714 magnetization
augmentation part 275.3647941 magnetization
Broyden mixing:
rms(total) = 0.22411E-01 rms(broyden)= 0.22402E-01
rms(prec ) = 0.26304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
2.4241 2.4241 2.6642 2.5910 2.3678 2.3678 2.1770 1.3987 1.3987 1.3291
1.3291 1.1021 1.1021 0.8638 0.8638 0.7229 0.7229 0.6086 0.6086 0.4653
0.4653 0.5110 0.5110 0.1087 0.1426 0.3659 0.3659 0.3752 0.3644 0.3277
0.2976 0.2976 0.2800 0.2800 0.1979 0.2570 0.2454 0.2454 0.2214 0.2214
0.2176 0.2337 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673367.11582886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.73276565
PAW double counting = 1055191.21219938 -1053648.94293232
entropy T*S EENTRO = -0.01763054
eigenvalues EBANDS = -27352.63375853
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60188894 eV
energy without entropy = -609.58425840 energy(sigma->0) = -609.59601209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1716: real time 0.1715
SETDIJ: cpu time 0.0550: real time 0.0550
EDDAV: cpu time 51.3878: real time 51.4457
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 0.3482: real time 0.3571
MIXING: cpu time 0.0350: real time 0.0350
--------------------------------------------
LOOP: cpu time 52.0008: real time 52.0674
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.7124385E-05 (-0.1845859E-03)
number of electron 1526.0004797 magnetization
augmentation part 275.3602855 magnetization
Broyden mixing:
rms(total) = 0.17224E-01 rms(broyden)= 0.17217E-01
rms(prec ) = 0.18693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
2.4826 2.4826 2.6501 2.5833 2.3448 2.3448 2.1378 1.3750 1.3750 1.4563
1.4563 1.2672 1.2672 0.8294 0.8294 0.7376 0.7376 0.6184 0.6184 0.5819
0.5819 0.5902 0.4780 0.1333 0.1333 0.3800 0.3800 0.3671 0.3671 0.3434
0.3196 0.2945 0.2945 0.2839 0.1975 0.2609 0.2609 0.2428 0.2260 0.2260
0.2334 0.2175 0.2209 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673368.74496967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.76592167
PAW double counting = 1055212.31756857 -1053669.92294564
entropy T*S EENTRO = -0.01708941
eigenvalues EBANDS = -27351.16366363
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60188181 eV
energy without entropy = -609.58479240 energy(sigma->0) = -609.59618534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1335: real time 0.1334
SETDIJ: cpu time 0.0436: real time 0.0436
EDDAV: cpu time 38.8961: real time 38.9544
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 39.0761: real time 39.1344
eigenvalue-minimisations : 9528
total energy-change (2. order) :-0.1263086E-03 (-0.1686205E-03)
number of electron 1526.0004797 magnetization
augmentation part 275.3602855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 479819.69128574
-Hartree energ DENC = -673369.74953050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.79373028
PAW double counting = 1055224.82845035 -1053682.32731773
entropy T*S EENTRO = -0.01746447
eigenvalues EBANDS = -27350.29317234
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -609.60200812 eV
energy without entropy = -609.58454365 energy(sigma->0) = -609.59618663
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -74.3472 2 -74.2755 3 -74.6244 4 -74.6345 5 -74.6538
6 -74.6285 7 -74.4847 8 -74.5166 9 -74.6185 10 -74.5683
11 -74.5297 12 -74.5769 13 -74.3498 14 -73.6909 15 -74.6213
16 -74.6351 17 -74.6477 18 -74.6197 19 -74.5811 20 -74.5172
21 -74.6161 22 -74.5193 23 -74.5401 24 -74.5786 25 -74.3510
26 -89.8234 27 -74.6169 28 -74.6432 29 -74.6432 30 -74.6153
31 -74.3663 32 -74.5163 33 -74.6193 34 -74.3397 35 -74.5705
36 -74.5833 37 -74.3515 38 -74.3211 39 -74.6168 40 -74.6367
41 -74.6429 42 -74.6276 43 -74.3646 44 -74.5163 45 -74.6188
46 -74.5666 47 -74.5702 48 -74.5765 49 -74.3528 50 -74.4814
51 -74.6264 52 -74.6382 53 -74.6407 54 -74.6168 55 -74.6247
56 -74.5138 57 -74.6146 58 -74.3120 59 -74.5842 60 -74.5825
61 -74.3483 62 -73.6960 63 -74.6256 64 -74.6351 65 -74.6520
66 -74.6198 67-101.8515 68 -74.5176 69 -74.6170 70 -74.5191
71 -74.4995 72 -74.5794 73 -74.3498 74 -74.4055 75 -74.6212
76 -74.6434 77 -74.6481 78 -74.6432 79 -74.5816 80 -74.5159
81 -74.6163 82 -74.4962 83 -74.5396 84 -74.5819 85 -74.3489
86 -74.3214 87 -74.6298 88 -74.6367 89 -74.6520 90 -74.6276
91 -74.6814 92 -74.5167 93 -74.6134 94 -74.5683 95 -74.5406
96 -74.5767 97 -74.3523 98 -74.2776 99 -74.6261 100 -74.6337
101 -74.6405 102 -74.6278 103 -74.6266 104 -74.5167 105 -74.6145
106 -74.5697 107 -74.5843 108 -74.5768 109-112.1990
E-fermi : 7.1445 XC(G=0): -9.6912 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -56.7196 2.00000
3 -56.4503 2.00000
4 -55.2320 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 0.3649: real time 0.3723
FORLOC: cpu time 0.1426: real time 0.1426
FORNL : cpu time 4.3826: real time 4.3845
STRESS: cpu time 11.9093: real time 11.9212
FORCOR: cpu time 0.2808: real time 0.2808
FORHAR: cpu time 0.1631: real time 0.1630
MIXING: cpu time 0.0461: real time 0.0461
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--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.820E+02 0.827E+02 0.252E+03 0.182E-11 0.682E-12 -.141E-10 0.820E+02 -.826E+02 -.248E+03 -.111E+00 0.915E-01 -.351E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77316 0.79281 5.76952 0.004391 -0.002827 0.934313
2.42975 2.36945 22.92316 -0.089473 -0.059243 -0.359610
0.77316 0.79281 15.16628 0.023198 -0.022431 0.196141
2.33927 2.35892 13.60017 0.009207 0.027473 -0.124686
0.77316 0.79281 12.03406 -0.008731 0.008891 0.124909
2.33927 2.35892 16.73239 0.074534 -0.015346 -0.070529
0.89785 0.66742 21.65977 -1.862210 1.852449 -0.766232
2.33927 2.35892 7.33572 0.019036 0.020005 -1.400216
0.77316 0.79281 8.90184 0.009100 -0.009510 0.003929
2.33927 2.35892 19.86460 0.308530 0.209802 0.927331
0.77316 0.79281 18.29849 -0.084460 0.081366 0.790848
2.33927 2.35892 10.46795 -0.018112 -0.019673 -0.116222
0.77316 3.92503 5.76952 0.000980 -0.008630 0.982292
2.15119 5.62692 23.09211 -7.968255 -11.551546 0.906158
0.77316 3.92503 15.16628 0.063978 0.043165 0.203528
2.33927 5.49114 13.60017 -0.015189 -0.013241 -0.124811
0.77316 3.92503 12.03406 -0.007556 -0.011096 0.132046
2.33927 5.49114 16.73239 -0.012071 -0.096893 -0.108125
0.81028 4.02597 21.57732 -0.832321 -1.407114 -0.715415
2.33927 5.49114 7.33572 0.010839 0.025721 -1.400210
0.77316 3.92503 8.90184 -0.002732 0.001173 0.006819
2.33927 5.49114 19.86460 0.369725 0.506533 0.713670
0.77316 3.92503 18.29849 0.017598 -0.087329 0.843359
2.33927 5.49114 10.46795 -0.019162 -0.007189 -0.112962
0.77316 7.05725 5.76952 -0.006560 -0.013616 0.981104
2.73171 8.22808 23.55138 -1071.101532 1077.737939 41.444415
0.77316 7.05725 15.16628 -0.024780 -0.013130 0.173755
2.33927 8.62336 13.60017 -0.023104 0.023309 -0.145308
0.77316 7.05725 12.03406 0.010374 0.008618 0.131083
2.33927 8.62336 16.73239 -0.066530 0.067239 -0.224332
0.95119 7.14448 21.66887 -2.285266 -0.553896 -2.339612
2.33927 8.62336 7.33572 -0.015090 0.015467 -1.400454
0.77316 7.05725 8.90184 0.004430 0.000964 -0.005588
2.33927 8.62336 19.86460 -0.015721 0.008444 0.464263
0.77316 7.05725 18.29849 -0.137838 0.053877 0.656421
2.33927 8.62336 10.46795 -0.008613 0.008397 -0.127727
3.90538 0.79281 5.76952 0.012769 0.007548 0.980735
5.42918 2.28975 23.11607 -2.571653 -2.811114 -1.148893
3.90538 0.79281 15.16628 0.012677 0.023591 0.174640
5.47149 2.35892 13.60017 -0.004436 0.000588 -0.127154
3.90538 0.79281 12.03406 -0.008425 -0.010279 0.131231
5.47149 2.35892 16.73239 -0.099987 0.027398 -0.058079
3.81559 0.61570 21.67053 0.599639 2.245177 -2.328998
5.47149 2.35892 7.33572 0.023805 0.006026 -1.387375
3.90538 0.79281 8.90184 -0.000724 -0.005093 -0.005640
5.47149 2.35892 19.86460 -0.651107 -0.218072 0.994333
3.90538 0.79281 18.29849 -0.053067 0.135257 0.658977
5.47149 2.35892 10.46795 0.009456 0.004950 -0.100780
3.90538 3.92503 5.76952 -0.009638 -0.023140 0.954379
6.79807 4.16256 23.44678 -5.482720 5.502877 30.827874
3.90538 3.92503 15.16628 -0.010182 -0.044132 0.166074
5.47149 5.49114 13.60017 0.006044 -0.006237 -0.104285
3.90538 3.92503 12.03406 -0.008160 -0.009574 0.141084
5.47149 5.49114 16.73239 -0.023881 0.024164 -0.138272
3.93888 4.18874 21.58912 -0.199257 -1.278391 -0.343782
5.47149 5.49114 7.33572 -0.002785 0.000745 -1.394352
3.90538 3.92503 8.90184 -0.013450 -0.007407 0.001760
5.47149 5.49114 19.86460 -0.520651 0.518948 -0.509696
3.90538 3.92503 18.29849 -0.024602 0.059510 0.707680
5.47149 5.49114 10.46795 0.002393 -0.003261 -0.140337
3.90538 7.05725 5.76952 0.010219 -0.012437 0.992435
5.33698 8.81197 23.08889 11.096452 7.507580 0.807966
3.90538 7.05725 15.16628 0.008564 -0.008604 0.103113
5.47149 8.62336 13.60017 0.012707 0.016192 -0.124706
3.90538 7.05725 12.03406 0.011149 -0.010071 0.074838
5.47149 8.62336 16.73239 0.095562 0.014036 -0.109783
3.38409 7.57174 23.53430 666.937085 -669.081111 500.719972
5.47149 8.62336 7.33572 -0.027536 -0.010421 -1.398500
3.90538 7.05725 8.90184 0.028177 -0.027490 0.016739
5.47149 8.62336 19.86460 -0.506500 -0.369659 0.720059
3.90538 7.05725 18.29849 0.098127 -0.091784 0.481685
5.47149 8.62336 10.46795 0.006438 0.019480 -0.113225
7.03760 0.79281 5.76952 0.008043 -0.000080 0.981173
8.44701 2.51465 22.94079 3.864085 -3.859079 0.358819
7.03760 0.79281 15.16628 -0.043428 -0.063451 0.202902
8.60371 2.35892 13.60017 0.001672 -0.002130 -0.224557
7.03760 0.79281 12.03406 0.013178 0.008574 0.132430
8.60371 2.35892 16.73239 0.030414 -0.030462 -0.217565
6.93950 0.75795 21.57568 1.366736 0.791437 -0.693873
8.60371 2.35892 7.33572 0.004446 -0.004129 -1.376653
7.03760 0.79281 8.90184 -0.002515 0.002624 0.007714
8.60371 2.35892 19.86460 0.304674 -0.299027 0.640914
7.03760 0.79281 18.29849 0.088010 -0.018444 0.838980
8.60371 2.35892 10.46795 -0.006768 0.006170 -0.099746
7.03760 3.92503 5.76952 -0.016336 0.016623 0.965569
8.67391 5.53313 23.11618 2.768029 2.552303 -1.140367
7.03760 3.92503 15.16628 0.022005 -0.020679 0.277455
8.60371 5.49114 13.60017 -0.000043 0.004787 -0.126875
7.03760 3.92503 12.03406 0.007608 -0.006763 0.069807
8.60371 5.49114 16.73239 -0.027366 0.098472 -0.058501
6.94094 4.02137 21.72604 1.889348 -1.855293 -30.639105
8.60371 5.49114 7.33572 -0.005430 -0.024647 -1.386563
7.03760 3.92503 8.90184 -0.000771 0.001000 0.014611
8.60371 5.49114 19.86460 0.215029 0.654217 0.995304
7.03760 3.92503 18.29849 0.065810 -0.063263 0.636564
8.60371 5.49114 10.46795 -0.005416 -0.009297 -0.100721
7.03760 7.05725 5.76952 0.023547 0.009327 0.954215
8.59579 8.53317 22.92582 0.065338 0.078827 -0.383924
7.03760 7.05725 15.16628 0.043847 0.010050 0.167590
8.60371 8.62336 13.60017 -0.026568 -0.008152 -0.125953
7.03760 7.05725 12.03406 0.010319 0.008558 0.141185
8.60371 8.62336 16.73239 0.016196 -0.075200 -0.068912
6.77471 7.02085 21.58745 1.261682 0.238503 -0.335963
8.60371 8.62336 7.33572 -0.019073 -0.019864 -1.399446
7.03760 7.05725 8.90184 0.007285 0.013923 0.002467
8.60371 8.62336 19.86460 -0.206856 -0.310044 0.932439
7.03760 7.05725 18.29849 -0.062080 0.022797 0.708817
8.60371 8.62336 10.46795 0.020427 0.016817 -0.115669
3.89898 7.05119 22.82490 403.251801 -406.758924 -541.730621
-----------------------------------------------------------------------------------
total drift: -0.108746 0.113813 0.311442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -609.6020081200 eV
energy without entropy= -609.5845436529 energy(sigma->0) = -609.59618663
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1913: real time 0.1913
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8121.5124: real time 8126.0485
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 39.1 %
volume of typ 2: 0.5 %
total charge
# of ion s p d tot
------------------------------------------
1 2.143 5.871 3.407 11.421
2 2.157 5.878 3.446 11.481
3 2.174 5.996 3.357 11.526
4 2.174 5.996 3.357 11.527
5 2.174 5.998 3.350 11.522
6 2.174 5.997 3.351 11.522
7 2.159 5.956 3.317 11.431
8 2.173 5.987 3.348 11.508
9 2.172 5.993 3.360 11.524
10 2.155 5.970 3.311 11.436
11 2.172 5.994 3.353 11.520
12 2.173 5.997 3.361 11.530
13 2.143 5.871 3.403 11.417
14 2.196 5.916 3.837 11.949
15 2.174 5.997 3.356 11.527
16 2.174 5.997 3.356 11.527
17 2.174 5.998 3.350 11.522
18 2.174 5.995 3.355 11.524
19 2.172 5.968 3.356 11.496
20 2.173 5.987 3.348 11.508
21 2.172 5.993 3.359 11.524
22 2.161 5.967 3.348 11.475
23 2.172 5.995 3.354 11.520
24 2.173 5.996 3.362 11.531
25 2.143 5.871 3.404 11.418
26 2.405 6.137 6.287 14.828
27 2.174 5.996 3.357 11.527
28 2.174 5.996 3.356 11.527
29 2.174 5.997 3.351 11.523
30 2.174 5.994 3.357 11.525
31 2.177 5.978 3.419 11.573
32 2.173 5.987 3.348 11.508
33 2.172 5.993 3.360 11.525
34 2.167 5.968 3.366 11.501
35 2.172 5.990 3.356 11.518
36 2.173 5.996 3.362 11.531
37 2.143 5.871 3.404 11.418
38 2.163 5.902 3.510 11.574
39 2.174 5.996 3.357 11.527
40 2.174 5.997 3.354 11.526
41 2.174 5.997 3.351 11.523
42 2.174 5.997 3.352 11.523
43 2.177 5.977 3.418 11.573
44 2.173 5.987 3.348 11.509
45 2.172 5.993 3.359 11.524
46 2.155 5.964 3.324 11.443
47 2.172 5.990 3.356 11.519
48 2.173 5.996 3.361 11.530
49 2.143 5.871 3.405 11.419
50 2.206 5.985 4.374 12.565
51 2.174 5.997 3.356 11.527
52 2.174 5.997 3.355 11.526
53 2.174 5.998 3.351 11.523
54 2.174 5.994 3.359 11.527
55 2.147 5.941 3.329 11.416
56 2.173 5.988 3.348 11.508
57 2.172 5.993 3.360 11.525
58 2.172 5.964 3.388 11.524
59 2.172 5.989 3.358 11.519
60 2.173 5.996 3.362 11.530
61 2.143 5.871 3.409 11.423
62 2.195 5.915 3.824 11.934
63 2.174 5.995 3.359 11.528
64 2.174 5.997 3.356 11.527
65 2.174 5.997 3.350 11.522
66 2.174 5.995 3.355 11.524
67 2.616 6.809 7.769 17.194
68 2.173 5.987 3.348 11.509
69 2.172 5.993 3.361 11.525
70 2.161 5.967 3.347 11.474
71 2.177 5.988 3.359 11.525
72 2.173 5.996 3.362 11.531
73 2.143 5.871 3.403 11.417
74 2.162 5.915 3.487 11.564
75 2.174 5.997 3.356 11.527
76 2.174 5.998 3.354 11.526
77 2.174 5.998 3.350 11.522
78 2.174 5.996 3.347 11.518
79 2.172 5.968 3.355 11.496
80 2.173 5.988 3.348 11.509
81 2.172 5.993 3.359 11.524
82 2.153 5.964 3.322 11.439
83 2.172 5.995 3.354 11.521
84 2.173 5.996 3.362 11.531
85 2.143 5.871 3.409 11.423
86 2.163 5.901 3.511 11.575
87 2.174 5.995 3.359 11.528
88 2.174 5.997 3.354 11.526
89 2.174 5.998 3.349 11.521
90 2.174 5.997 3.352 11.522
91 2.188 6.070 4.083 12.341
92 2.173 5.987 3.348 11.509
93 2.172 5.993 3.361 11.525
94 2.155 5.964 3.325 11.444
95 2.174 5.994 3.352 11.520
96 2.173 5.996 3.362 11.531
97 2.143 5.871 3.404 11.418
98 2.157 5.878 3.443 11.477
99 2.174 5.997 3.356 11.527
100 2.174 5.996 3.357 11.527
101 2.174 5.998 3.351 11.523
102 2.174 5.997 3.350 11.521
103 2.147 5.941 3.328 11.416
104 2.173 5.987 3.348 11.508
105 2.172 5.993 3.360 11.525
106 2.155 5.970 3.312 11.437
107 2.172 5.989 3.358 11.519
108 2.173 5.997 3.361 11.530
109 1.158 2.481 11.099 14.738
--------------------------------------------------
tot 236.12 648.65 384.45 1269.21
total amount of memory used by VASP MPI-rank0 435989. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22836. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8193.567
User time (sec): 6981.148
System time (sec): 1212.419
Elapsed time (sec): 8215.002
Maximum memory used (kb): 923788.
Average memory used (kb): 0.
Minor page faults: 1251050
Major page faults: 0
Voluntary context switches: 104205