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 32 2.71 80 2.71 8 2.71
2 0.257 0.259 0.797- 55 2.44 19 2.65 43 2.68 7 2.70 38 3.03 10 3.08
3 0.082 0.084 0.527- 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71 76 2.71 4 2.71
4 0.249 0.251 0.472- 17 2.71 53 2.71 41 2.71 5 2.71 51 2.71 15 2.71 39 2.71 3 2.71
5 0.082 0.084 0.418- 100 2.71 28 2.71 76 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.249 0.251 0.581- 15 2.71 51 2.71 39 2.71 3 2.71 23 2.71 59 2.71 11 2.71 47 2.71
7 0.079 0.087 0.749- 2 2.70 98 2.70 82 2.76 106 2.79 10 2.79 74 2.80 34 2.82 79 3.11
19 3.12
8 0.249 0.251 0.255- 21 2.71 57 2.71 45 2.71 9 2.71 49 2.71 13 2.71 37 2.71 1 2.71
9 0.082 0.084 0.309- 108 2.71 36 2.71 84 2.71 12 2.71 104 2.71 32 2.71 80 2.71 8 2.71
10 0.249 0.251 0.690- 23 2.71 59 2.71 47 2.71 11 2.71 55 2.75 19 2.78 7 2.79 43 2.88
2 3.08
11 0.082 0.084 0.635- 106 2.71 34 2.71 82 2.71 10 2.71 102 2.71 30 2.71 78 2.71 6 2.71
12 0.249 0.251 0.364- 21 2.71 57 2.71 45 2.71 9 2.71 53 2.71 17 2.71 41 2.71 5 2.71
13 0.082 0.418 0.200- 92 2.71 20 2.71 80 2.71 8 2.71
14 0.248 0.608 0.804- 109 2.33 31 2.50 26 2.60 55 2.86 19 2.88 67 2.99 86 3.02
15 0.082 0.418 0.527- 90 2.71 18 2.71 78 2.71 6 2.71 88 2.71 16 2.71 76 2.71 4 2.71
16 0.249 0.584 0.472- 17 2.71 53 2.71 29 2.71 65 2.71 15 2.71 51 2.71 63 2.71 27 2.71
17 0.082 0.418 0.418- 88 2.71 16 2.71 76 2.71 4 2.71 96 2.71 24 2.71 84 2.71 12 2.71
18 0.249 0.584 0.581- 15 2.71 51 2.71 27 2.71 63 2.71 59 2.71 23 2.71 35 2.71 71 2.71
19 0.080 0.419 0.747- 86 2.61 2 2.65 74 2.67 94 2.74 82 2.76 22 2.76 10 2.78 14 2.88
55 3.10 91 3.11 31 3.11 7 3.12
20 0.249 0.584 0.255- 21 2.71 57 2.71 33 2.71 69 2.71 13 2.71 49 2.71 61 2.71 25 2.71
21 0.082 0.418 0.309- 96 2.71 24 2.71 84 2.71 12 2.71 92 2.71 20 2.71 80 2.71 8 2.71
22 0.249 0.584 0.690- 23 2.71 59 2.71 35 2.71 71 2.71 31 2.74 19 2.76 55 2.82
23 0.082 0.418 0.635- 94 2.71 22 2.71 82 2.71 10 2.71 90 2.71 18 2.71 78 2.71 6 2.71
24 0.249 0.584 0.364- 21 2.71 57 2.71 33 2.71 69 2.71 17 2.71 53 2.71 65 2.71 29 2.71
25 0.082 0.751 0.200- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.289 0.878 0.817- 109 0.79 67 1.22 14 2.60 62 2.60 43 2.91 31 2.92
27 0.082 0.751 0.527- 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71 16 2.71
28 0.249 0.918 0.472- 5 2.71 41 2.71 29 2.71 65 2.71 3 2.71 39 2.71 63 2.71 27 2.71
29 0.082 0.751 0.418- 100 2.71 88 2.71 28 2.71 16 2.71 108 2.71 96 2.71 36 2.71 24 2.71
30 0.249 0.918 0.581- 3 2.71 39 2.71 27 2.71 63 2.71 47 2.71 11 2.71 35 2.71 71 2.71
31 0.095 0.750 0.750- 14 2.50 86 2.61 109 2.66 98 2.69 22 2.74 34 2.75 94 2.87 106 2.88
26 2.92 19 3.11
32 0.249 0.918 0.255- 9 2.71 45 2.71 33 2.71 69 2.71 1 2.71 37 2.71 61 2.71 25 2.71
33 0.082 0.751 0.309- 108 2.71 96 2.71 36 2.71 24 2.71 104 2.71 92 2.71 32 2.71 20 2.71
34 0.249 0.918 0.690- 11 2.71 47 2.71 35 2.71 71 2.71 43 2.75 31 2.75 7 2.82 109 3.19
35 0.082 0.751 0.635- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
36 0.249 0.918 0.364- 9 2.71 45 2.71 33 2.71 69 2.71 5 2.71 41 2.71 65 2.71 29 2.71
37 0.416 0.084 0.200- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.579 0.240 0.799- 50 2.54 79 2.61 43 2.61 55 2.66 91 2.77 74 3.02 62 3.02 2 3.03
39 0.416 0.084 0.527- 66 2.71 30 2.71 42 2.71 6 2.71 64 2.71 28 2.71 40 2.71 4 2.71
40 0.582 0.251 0.472- 53 2.71 41 2.71 89 2.71 77 2.71 51 2.71 39 2.71 87 2.71 75 2.71
41 0.416 0.084 0.418- 64 2.71 28 2.71 40 2.71 4 2.71 72 2.71 36 2.71 48 2.71 12 2.71
42 0.582 0.251 0.581- 51 2.71 39 2.71 87 2.71 75 2.71 59 2.71 47 2.71 95 2.71 83 2.71
43 0.416 0.072 0.750- 62 2.50 38 2.61 109 2.66 2 2.68 70 2.74 34 2.75 46 2.87 10 2.88
26 2.91 79 3.12
44 0.582 0.251 0.255- 57 2.71 45 2.71 93 2.71 81 2.71 49 2.71 37 2.71 85 2.71 73 2.71
45 0.416 0.084 0.309- 72 2.71 36 2.71 48 2.71 12 2.71 68 2.71 32 2.71 44 2.71 8 2.71
46 0.582 0.251 0.690- 59 2.71 47 2.71 95 2.71 83 2.71 91 2.74 79 2.74 55 2.80 43 2.87
47 0.416 0.084 0.635- 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71 6 2.71
48 0.582 0.251 0.364- 57 2.71 45 2.71 93 2.71 81 2.71 53 2.71 41 2.71 89 2.71 77 2.71
49 0.416 0.418 0.200- 56 2.71 20 2.71 44 2.71 8 2.71
50 0.686 0.480 0.818- 91 2.25 38 2.54 86 2.54 74 2.88
51 0.416 0.418 0.527- 54 2.71 18 2.71 42 2.71 6 2.71 52 2.71 16 2.71 40 2.71 4 2.71
52 0.582 0.584 0.472- 53 2.71 89 2.71 65 2.71 101 2.71 51 2.71 87 2.71 63 2.71 99 2.71
53 0.416 0.418 0.418- 52 2.71 16 2.71 40 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.582 0.584 0.581- 51 2.71 87 2.71 63 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.410 0.411 0.750- 2 2.44 38 2.66 10 2.75 46 2.80 22 2.82 14 2.86 58 2.87 19 3.10
56 0.582 0.584 0.255- 57 2.71 93 2.71 69 2.71 105 2.71 49 2.71 85 2.71 61 2.71 97 2.71
57 0.416 0.418 0.309- 60 2.71 24 2.71 48 2.71 12 2.71 56 2.71 20 2.71 44 2.71 8 2.71
58 0.582 0.584 0.690- 59 2.71 95 2.71 71 2.71 107 2.71 91 2.75 55 2.87 103 2.87
59 0.416 0.418 0.635- 58 2.71 22 2.71 46 2.71 10 2.71 54 2.71 18 2.71 42 2.71 6 2.71
60 0.582 0.584 0.364- 57 2.71 93 2.71 69 2.71 105 2.71 53 2.71 89 2.71 65 2.71 101 2.71
61 0.416 0.751 0.200- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.559 0.919 0.803- 109 2.33 43 2.50 26 2.60 103 2.85 79 2.88 67 3.00 38 3.02
63 0.416 0.751 0.527- 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71 16 2.71
64 0.582 0.918 0.472- 41 2.71 77 2.71 65 2.71 101 2.71 39 2.71 75 2.71 63 2.71 99 2.71
65 0.416 0.751 0.418- 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71 24 2.71
66 0.582 0.918 0.581- 39 2.71 75 2.71 63 2.71 99 2.71 47 2.71 83 2.71 71 2.71 107 2.71
67 0.293 0.873 0.859- 26 1.22 109 1.89 14 2.99 62 3.00
68 0.582 0.918 0.255- 45 2.71 81 2.71 69 2.71 105 2.71 37 2.71 73 2.71 61 2.71 97 2.71
69 0.416 0.751 0.309- 72 2.71 60 2.71 36 2.71 24 2.71 68 2.71 56 2.71 32 2.71 20 2.71
70 0.582 0.918 0.690- 47 2.71 83 2.71 71 2.71 107 2.71 43 2.74 79 2.77 103 2.82
71 0.416 0.751 0.635- 70 2.71 58 2.71 34 2.71 22 2.71 66 2.71 54 2.71 30 2.71 18 2.71
72 0.582 0.918 0.364- 45 2.71 81 2.71 69 2.71 105 2.71 41 2.71 77 2.71 65 2.71 101 2.71
73 0.749 0.084 0.200- 68 2.71 104 2.71 80 2.71 44 2.71
74 0.899 0.268 0.799- 91 2.50 79 2.67 19 2.67 7 2.80 50 2.88 38 3.02 86 3.02
75 0.749 0.084 0.527- 66 2.71 102 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71 40 2.71
76 0.916 0.251 0.472- 17 2.71 5 2.71 89 2.71 77 2.71 15 2.71 3 2.71 87 2.71 75 2.71
77 0.749 0.084 0.418- 64 2.71 100 2.71 76 2.71 40 2.71 72 2.71 108 2.71 48 2.71 84 2.71
78 0.916 0.251 0.581- 15 2.71 3 2.71 87 2.71 75 2.71 23 2.71 11 2.71 95 2.71 83 2.71
79 0.748 0.087 0.747- 38 2.61 98 2.65 74 2.67 46 2.74 82 2.75 70 2.77 106 2.78 62 2.88
91 3.10 103 3.11 7 3.11 43 3.12
80 0.916 0.251 0.255- 21 2.71 9 2.71 93 2.71 81 2.71 13 2.71 1 2.71 85 2.71 73 2.71
81 0.749 0.084 0.309- 72 2.71 108 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71 44 2.71
82 0.916 0.251 0.690- 23 2.71 11 2.71 95 2.71 83 2.71 91 2.73 79 2.75 19 2.76 7 2.76
83 0.749 0.084 0.635- 70 2.71 106 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71 42 2.71
84 0.916 0.251 0.364- 21 2.71 9 2.71 93 2.71 81 2.71 17 2.71 5 2.71 89 2.71 77 2.71
85 0.749 0.418 0.200- 56 2.71 92 2.71 80 2.71 44 2.71
86 0.927 0.588 0.799- 50 2.54 19 2.61 31 2.61 103 2.66 91 2.77 74 3.02 14 3.02 98 3.04
87 0.749 0.418 0.527- 54 2.71 90 2.71 78 2.71 42 2.71 88 2.71 52 2.71 76 2.71 40 2.71
88 0.916 0.584 0.472- 17 2.71 89 2.71 29 2.71 101 2.71 15 2.71 87 2.71 27 2.71 99 2.71
89 0.749 0.418 0.418- 52 2.71 88 2.71 76 2.71 40 2.71 60 2.71 96 2.71 48 2.71 84 2.71
90 0.916 0.584 0.581- 15 2.71 87 2.71 27 2.71 99 2.71 23 2.71 95 2.71 35 2.71 107 2.71
91 0.750 0.417 0.746- 50 2.25 74 2.50 82 2.73 46 2.74 94 2.74 58 2.75 86 2.77 38 2.77
79 3.10 19 3.11
92 0.916 0.584 0.255- 21 2.71 93 2.71 33 2.71 105 2.71 13 2.71 85 2.71 25 2.71 97 2.71
93 0.749 0.418 0.309- 60 2.71 96 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71 44 2.71
94 0.916 0.584 0.690- 23 2.71 95 2.71 35 2.71 107 2.71 91 2.74 19 2.74 103 2.80 31 2.87
95 0.749 0.418 0.635- 58 2.71 94 2.71 82 2.71 46 2.71 90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 21 2.71 93 2.71 33 2.71 105 2.71 17 2.71 89 2.71 29 2.71 101 2.71
97 0.749 0.751 0.200- 68 2.71 104 2.71 92 2.71 56 2.71
98 0.907 0.910 0.797- 103 2.43 79 2.65 31 2.69 7 2.70 86 3.04 106 3.08
99 0.749 0.751 0.527- 66 2.71 102 2.71 90 2.71 54 2.71 100 2.71 64 2.71 88 2.71 52 2.71
100 0.916 0.918 0.472- 5 2.71 77 2.71 29 2.71 101 2.71 3 2.71 75 2.71 27 2.71 99 2.71
101 0.749 0.751 0.418- 64 2.71 100 2.71 88 2.71 52 2.71 72 2.71 108 2.71 60 2.71 96 2.71
102 0.916 0.918 0.581- 3 2.71 75 2.71 27 2.71 99 2.71 11 2.71 83 2.71 35 2.71 107 2.71
103 0.756 0.756 0.750- 98 2.43 86 2.66 106 2.75 94 2.80 70 2.82 62 2.85 58 2.87 79 3.11
104 0.916 0.918 0.255- 9 2.71 81 2.71 33 2.71 105 2.71 1 2.71 73 2.71 25 2.71 97 2.71
105 0.749 0.751 0.309- 72 2.71 108 2.71 96 2.71 60 2.71 104 2.71 68 2.71 92 2.71 56 2.71
106 0.916 0.918 0.690- 11 2.71 83 2.71 35 2.71 107 2.71 103 2.75 79 2.78 7 2.79 31 2.88
98 3.08
107 0.749 0.751 0.635- 70 2.71 106 2.71 94 2.71 58 2.71 102 2.71 66 2.71 90 2.71 54 2.71
108 0.916 0.918 0.364- 9 2.71 81 2.71 33 2.71 105 2.71 5 2.71 77 2.71 29 2.71 101 2.71
109 0.324 0.843 0.795- 26 0.79 67 1.89 14 2.33 62 2.33 43 2.66 31 2.66 34 3.19
-----------------------------------------------------------------------------
| |
| 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)
0.082184990 0.084466330 0.200334760
0.256527570 0.259271230 0.796652860
0.082184990 0.084466330 0.526687010
0.248851660 0.251133000 0.472295590
0.082184990 0.084466330 0.417904180
0.248851660 0.251133000 0.581078420
0.079426840 0.087100600 0.748636930
0.248851660 0.251133000 0.254729300
0.082184990 0.084466330 0.309121350
0.248851660 0.251133000 0.689861250
0.082184990 0.084466330 0.635469840
0.248851660 0.251133000 0.363512760
0.082184990 0.417799670 0.200334760
0.247531560 0.607966640 0.803607510
0.082184990 0.417799670 0.526687010
0.248851660 0.584466330 0.472295590
0.082184990 0.417799670 0.417904180
0.248851660 0.584466330 0.581078420
0.080192480 0.419022990 0.747055920
0.248851660 0.584466330 0.254729300
0.082184990 0.417799670 0.309121350
0.248851660 0.584466330 0.689861250
0.082184990 0.417799670 0.635469840
0.248851660 0.584466330 0.363512760
0.082184990 0.751133000 0.200334760
0.288552890 0.878029150 0.816950200
0.082184990 0.751133000 0.526687010
0.248851660 0.917799670 0.472295590
0.082184990 0.751133000 0.417904180
0.248851660 0.917799670 0.581078420
0.094993300 0.750037520 0.749740170
0.248851660 0.917799670 0.254729300
0.082184990 0.751133000 0.309121350
0.248851660 0.917799670 0.689861250
0.082184990 0.751133000 0.635469840
0.248851660 0.917799670 0.363512760
0.415518330 0.084466330 0.200334760
0.578850480 0.239858300 0.798892900
0.415518330 0.084466330 0.526687010
0.582184990 0.251133000 0.472295590
0.415518330 0.084466330 0.417904180
0.582184990 0.251133000 0.581078420
0.416435870 0.071568420 0.749740150
0.582184990 0.251133000 0.254729300
0.415518330 0.084466330 0.309121350
0.582184990 0.251133000 0.689861250
0.415518330 0.084466330 0.635469840
0.582184990 0.251133000 0.363512760
0.415518330 0.417799670 0.200334760
0.686077810 0.480389830 0.818492890
0.415518330 0.417799670 0.526687010
0.582184990 0.584466330 0.472295590
0.415518330 0.417799670 0.417904180
0.582184990 0.584466330 0.581078420
0.410349850 0.411012670 0.749900420
0.582184990 0.584466330 0.254729300
0.415518330 0.417799670 0.309121350
0.582184990 0.584466330 0.689861250
0.415518330 0.417799670 0.635469840
0.582184990 0.584466330 0.363512760
0.415518330 0.751133000 0.200334760
0.558887960 0.919267540 0.803486300
0.415518330 0.751133000 0.526687010
0.582184990 0.917799670 0.472295590
0.415518330 0.751133000 0.417904180
0.582184990 0.917799670 0.581078420
0.292675430 0.872670450 0.859107350
0.582184990 0.917799670 0.254729300
0.415518330 0.751133000 0.309121350
0.582184990 0.917799670 0.689861250
0.415518330 0.751133000 0.635469840
0.582184990 0.917799670 0.363512760
0.748851660 0.084466330 0.200334760
0.898774280 0.267779590 0.798684610
0.748851660 0.084466330 0.526687010
0.915518330 0.251133000 0.472295590
0.748851660 0.084466330 0.417904180
0.915518330 0.251133000 0.581078420
0.747969830 0.086599370 0.747016960
0.915518330 0.251133000 0.254729300
0.748851660 0.084466330 0.309121350
0.915518330 0.251133000 0.689861250
0.748851660 0.084466330 0.635469840
0.915518330 0.251133000 0.363512760
0.748851660 0.417799670 0.200334760
0.926667540 0.587746710 0.798885740
0.748851660 0.417799670 0.526687010
0.915518330 0.584466330 0.472295590
0.748851660 0.417799670 0.417904180
0.915518330 0.584466330 0.581078420
0.749710380 0.416902990 0.745929040
0.915518330 0.584466330 0.254729300
0.748851660 0.417799670 0.309121350
0.915518330 0.584466330 0.689861250
0.748851660 0.417799670 0.635469840
0.915518330 0.584466330 0.363512760
0.748851660 0.751133000 0.200334760
0.907020570 0.910150770 0.796673320
0.748851660 0.751133000 0.526687010
0.915518330 0.917799670 0.472295590
0.748851660 0.751133000 0.417904180
0.915518330 0.917799670 0.581078420
0.755773190 0.756254250 0.749903070
0.915518330 0.917799670 0.254729300
0.748851660 0.751133000 0.309121350
0.915518330 0.917799670 0.689861250
0.748851660 0.751133000 0.635469840
0.915518330 0.917799670 0.363512760
0.324196340 0.842606820 0.794967640
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)
0.08218499 0.08446633 0.20033476
0.25652757 0.25927123 0.79665286
0.08218499 0.08446633 0.52668701
0.24885166 0.25113300 0.47229559
0.08218499 0.08446633 0.41790418
0.24885166 0.25113300 0.58107842
0.07942684 0.08710060 0.74863693
0.24885166 0.25113300 0.25472930
0.08218499 0.08446633 0.30912135
0.24885166 0.25113300 0.68986125
0.08218499 0.08446633 0.63546984
0.24885166 0.25113300 0.36351276
0.08218499 0.41779967 0.20033476
0.24753156 0.60796664 0.80360751
0.08218499 0.41779967 0.52668701
0.24885166 0.58446633 0.47229559
0.08218499 0.41779967 0.41790418
0.24885166 0.58446633 0.58107842
0.08019248 0.41902299 0.74705592
0.24885166 0.58446633 0.25472930
0.08218499 0.41779967 0.30912135
0.24885166 0.58446633 0.68986125
0.08218499 0.41779967 0.63546984
0.24885166 0.58446633 0.36351276
0.08218499 0.75113300 0.20033476
0.28855289 0.87802915 0.81695020
0.08218499 0.75113300 0.52668701
0.24885166 0.91779967 0.47229559
0.08218499 0.75113300 0.41790418
0.24885166 0.91779967 0.58107842
0.09499330 0.75003752 0.74974017
0.24885166 0.91779967 0.25472930
0.08218499 0.75113300 0.30912135
0.24885166 0.91779967 0.68986125
0.08218499 0.75113300 0.63546984
0.24885166 0.91779967 0.36351276
0.41551833 0.08446633 0.20033476
0.57885048 0.23985830 0.79889290
0.41551833 0.08446633 0.52668701
0.58218499 0.25113300 0.47229559
0.41551833 0.08446633 0.41790418
0.58218499 0.25113300 0.58107842
0.41643587 0.07156842 0.74974015
0.58218499 0.25113300 0.25472930
0.41551833 0.08446633 0.30912135
0.58218499 0.25113300 0.68986125
0.41551833 0.08446633 0.63546984
0.58218499 0.25113300 0.36351276
0.41551833 0.41779967 0.20033476
0.68607781 0.48038983 0.81849289
0.41551833 0.41779967 0.52668701
0.58218499 0.58446633 0.47229559
0.41551833 0.41779967 0.41790418
0.58218499 0.58446633 0.58107842
0.41034985 0.41101267 0.74990042
0.58218499 0.58446633 0.25472930
0.41551833 0.41779967 0.30912135
0.58218499 0.58446633 0.68986125
0.41551833 0.41779967 0.63546984
0.58218499 0.58446633 0.36351276
0.41551833 0.75113300 0.20033476
0.55888796 0.91926754 0.80348630
0.41551833 0.75113300 0.52668701
0.58218499 0.91779967 0.47229559
0.41551833 0.75113300 0.41790418
0.58218499 0.91779967 0.58107842
0.29267543 0.87267045 0.85910735
0.58218499 0.91779967 0.25472930
0.41551833 0.75113300 0.30912135
0.58218499 0.91779967 0.68986125
0.41551833 0.75113300 0.63546984
0.58218499 0.91779967 0.36351276
0.74885166 0.08446633 0.20033476
0.89877428 0.26777959 0.79868461
0.74885166 0.08446633 0.52668701
0.91551833 0.25113300 0.47229559
0.74885166 0.08446633 0.41790418
0.91551833 0.25113300 0.58107842
0.74796983 0.08659937 0.74701696
0.91551833 0.25113300 0.25472930
0.74885166 0.08446633 0.30912135
0.91551833 0.25113300 0.68986125
0.74885166 0.08446633 0.63546984
0.91551833 0.25113300 0.36351276
0.74885166 0.41779967 0.20033476
0.92666754 0.58774671 0.79888574
0.74885166 0.41779967 0.52668701
0.91551833 0.58446633 0.47229559
0.74885166 0.41779967 0.41790418
0.91551833 0.58446633 0.58107842
0.74971038 0.41690299 0.74592904
0.91551833 0.58446633 0.25472930
0.74885166 0.41779967 0.30912135
0.91551833 0.58446633 0.68986125
0.74885166 0.41779967 0.63546984
0.91551833 0.58446633 0.36351276
0.74885166 0.75113300 0.20033476
0.90702057 0.91015077 0.79667332
0.74885166 0.75113300 0.52668701
0.91551833 0.91779967 0.47229559
0.74885166 0.75113300 0.41790418
0.91551833 0.91779967 0.58107842
0.75577319 0.75625425 0.74990307
0.91551833 0.91779967 0.25472930
0.74885166 0.75113300 0.30912135
0.91551833 0.91779967 0.68986125
0.74885166 0.75113300 0.63546984
0.91551833 0.91779967 0.36351276
0.32419634 0.84260682 0.79496764
position of ions in cartesian coordinates (Angst):
0.77226441 0.79370138 5.76829885
2.41050236 2.43628360 22.93826479
0.77226441 0.79370138 15.16505709
2.33837444 2.35981142 13.59894861
0.77226441 0.79370138 12.03284043
2.33837444 2.35981142 16.73116527
0.74634701 0.81845472 21.55572772
2.33837444 2.35981142 7.33449715
0.77226441 0.79370138 8.90062377
2.33837444 2.35981142 19.86338193
0.77226441 0.79370138 18.29727374
2.33837444 2.35981142 10.46673195
0.77226441 3.92592145 5.76829885
2.32596991 5.71285581 23.13851212
0.77226441 3.92592145 15.16505709
2.33837444 5.49203138 13.59894861
0.77226441 3.92592145 12.03284043
2.33837444 5.49203138 16.73116527
0.75354147 3.93741657 21.51020522
2.33837444 5.49203138 7.33449715
0.77226441 3.92592145 8.90062377
2.33837444 5.49203138 19.86338193
0.77226441 3.92592145 18.29727374
2.33837444 5.49203138 10.46673195
0.77226441 7.05814142 5.76829885
2.71143340 8.25054139 23.52269219
0.77226441 7.05814142 15.16505709
2.33837444 8.62425145 13.59894861
0.77226441 7.05814142 12.03284043
2.33837444 8.62425145 16.73116527
0.89261974 7.04784756 21.58749364
2.33837444 8.62425145 7.33449715
0.77226441 7.05814142 8.90062377
2.33837444 8.62425145 19.86338193
0.77226441 7.05814142 18.29727374
2.33837444 8.62425145 10.46673195
3.90448447 0.79370138 5.76829885
5.43926115 2.25386689 23.00276294
3.90448447 0.79370138 15.16505709
5.47059441 2.35981142 13.59894861
3.90448447 0.79370138 12.03284043
5.47059441 2.35981142 16.73116527
3.91310628 0.67250411 21.58749306
5.47059441 2.35981142 7.33449715
3.90448447 0.79370138 8.90062377
5.47059441 2.35981142 19.86338193
3.90448447 0.79370138 18.29727374
5.47059441 2.35981142 10.46673195
3.90448447 3.92592145 5.76829885
6.44683991 4.51405990 23.56711133
3.90448447 3.92592145 15.16505709
5.47059441 5.49203138 13.59894861
3.90448447 3.92592145 12.03284043
5.47059441 5.49203138 16.73116527
3.85591802 3.86214632 21.59210776
5.47059441 5.49203138 7.33449715
3.90448447 3.92592145 8.90062377
5.47059441 5.49203138 19.86338193
3.90448447 3.92592145 18.29727374
5.47059441 5.49203138 10.46673195
3.90448447 7.05814142 5.76829885
5.25168014 8.63804452 23.13502208
3.90448447 7.05814142 15.16505709
5.47059441 8.62425145 13.59894861
3.90448447 7.05814142 12.03284043
5.47059441 8.62425145 16.73116527
2.75017151 8.20018751 24.73653566
5.47059441 8.62425145 7.33449715
3.90448447 7.05814142 8.90062377
5.47059441 8.62425145 19.86338193
3.90448447 7.05814142 18.29727374
5.47059441 8.62425145 10.46673195
7.03670444 0.79370138 5.76829885
8.44547633 2.51623376 22.99676558
7.03670444 0.79370138 15.16505709
8.60281447 2.35981142 13.59894861
7.03670444 0.79370138 12.03284043
8.60281447 2.35981142 16.73116527
7.02841818 0.81374484 21.50908343
8.60281447 2.35981142 7.33449715
7.03670444 0.79370138 8.90062377
8.60281447 2.35981142 19.86338193
7.03670444 0.79370138 18.29727374
8.60281447 2.35981142 10.46673195
7.03670444 3.92592145 5.76829885
8.70757981 5.52285600 23.00255678
7.03670444 3.92592145 15.16505709
8.60281447 5.49203138 13.59894861
7.03670444 3.92592145 12.03284043
8.60281447 5.49203138 16.73116527
7.04477354 3.91749565 21.47775863
8.60281447 5.49203138 7.33449715
7.03670444 3.92592145 8.90062377
8.60281447 5.49203138 19.86338193
7.03670444 3.92592145 18.29727374
8.60281447 5.49203138 10.46673195
7.03670444 7.05814142 5.76829885
8.52296391 8.55237733 22.93885390
7.03670444 7.05814142 15.16505709
8.60281447 8.62425145 13.59894861
7.03670444 7.05814142 12.03284043
8.60281447 8.62425145 16.73116527
7.10174370 7.10626406 21.59218407
8.60281447 8.62425145 7.33449715
7.03670444 7.05814142 8.90062377
8.60281447 8.62425145 19.86338193
7.03670444 7.05814142 18.29727374
8.60281447 8.62425145 10.46673195
3.04636278 7.91768980 22.88974175
--------------------------------------------------------------------------------------------------------
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 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. 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 624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0239: real time 0.0239
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2698: real time 0.2697
SETDIJ: cpu time 0.1004: real time 0.1003
EDDAV: cpu time 142.4173: real time 142.4918
DOS: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 142.7951: real time 142.8694
eigenvalue-minimisations : 9088
total energy-change (2. order) : 0.1387840E+05 (-0.7086122E+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 = 475318.33006057
-Hartree energ DENC = -669282.04377531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.34405466
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.03436410
eigenvalues EBANDS = -12977.73275364
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13878.40392585 eV
energy without entropy = 13878.43828995 energy(sigma->0) = 13878.41538055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 125.9843: real time 126.0371
DOS: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 125.9881: real time 126.0409
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.1384205E+05 (-0.1334377E+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 = 475318.33006057
-Hartree energ DENC = -669282.04377531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.34405466
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00190002
eigenvalues EBANDS = -26819.81741908
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.35172449 eV
energy without entropy = 36.35362451 energy(sigma->0) = 36.35235783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 161.2973: real time 161.3750
DOS: cpu time 0.0696: real time 0.0696
--------------------------------------------
LOOP: cpu time 161.3673: real time 161.4450
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.7074539E+03 (-0.6711138E+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 = 475318.33006057
-Hartree energ DENC = -669282.04377531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.34405466
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21894876
eigenvalues EBANDS = -27527.05425886
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -671.10216403 eV
energy without entropy = -670.88321527 energy(sigma->0) = -671.02918111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 154.9710: real time 155.0757
DOS: cpu time 0.0053: real time 0.0053
--------------------------------------------
LOOP: cpu time 154.9774: real time 155.0821
eigenvalue-minimisations : 9272
total energy-change (2. order) :-0.3371222E+02 (-0.3241356E+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 = 475318.33006057
-Hartree energ DENC = -669282.04377531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.34405466
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.27268239
eigenvalues EBANDS = -27560.71274242
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704.81438122 eV
energy without entropy = -704.54169883 energy(sigma->0) = -704.72348709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 164.0414: real time 164.1012
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.9576: real time 0.9688
MIXING: cpu time 0.0165: real time 0.0165
--------------------------------------------
LOOP: cpu time 165.0221: real time 165.0931
eigenvalue-minimisations : 9976
total energy-change (2. order) :-0.1829068E+01 (-0.1794506E+01)
number of electron 1526.0003870 magnetization
augmentation part 258.4555774 magnetization
Broyden mixing:
rms(total) = 0.16539E+03 rms(broyden)= 0.16539E+03
rms(prec ) = 0.16543E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -669282.04377531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.34405466
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.27581773
eigenvalues EBANDS = -27562.53867486
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -706.64344899 eV
energy without entropy = -706.36763127 energy(sigma->0) = -706.55150975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2567: real time 0.2567
SETDIJ: cpu time 0.1110: real time 0.1110
EDDAV: cpu time 173.1320: real time 173.1937
DOS: cpu time 0.0076: real time 0.0076
CHARGE: cpu time 0.6872: real time 0.6974
MIXING: cpu time 0.0109: real time 0.0109
--------------------------------------------
LOOP: cpu time 174.2061: real time 174.2779
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.4467279E+03 (-0.2344097E+03)
number of electron 1526.0006202 magnetization
augmentation part 274.4218681 magnetization
Broyden mixing:
rms(total) = 0.66557E+02 rms(broyden)= 0.66555E+02
rms(prec ) = 0.71677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
1.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -670940.53484508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7198.61838803
PAW double counting = 1704529.42423036 -1702840.20596897
entropy T*S EENTRO = -0.04371932
eigenvalues EBANDS = -26005.43152634
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1153.37137021 eV
energy without entropy = -1153.32765088 energy(sigma->0) = -1153.35679710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2410: real time 0.2410
SETDIJ: cpu time 0.0971: real time 0.0971
EDDAV: cpu time 175.4131: real time 175.4815
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 1.0207: real time 1.0328
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 176.7892: real time 176.8696
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.4562408E+05 (-0.5144243E+05)
number of electron 1526.0006320 magnetization
augmentation part 289.6198745 magnetization
Broyden mixing:
rms(total) = 0.16690E+03 rms(broyden)= 0.16689E+03
rms(prec ) = 0.19963E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
1.3430 0.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -651773.05141486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.50386590
PAW double counting = 3312711.66503131 -3311062.31336699
entropy T*S EENTRO = -0.02484425
eigenvalues EBANDS = -90752.03242490
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46777.45108268 eV
energy without entropy = -46777.42623842 energy(sigma->0) = -46777.44280126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2420: real time 0.2420
SETDIJ: cpu time 0.1079: real time 0.1079
EDDAV: cpu time 165.6048: real time 165.6793
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7062: real time 0.7184
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 166.6793: real time 166.7658
eigenvalue-minimisations : 10020
total energy-change (2. order) : 0.2710223E+05 (-0.2740789E+04)
number of electron 1526.0007387 magnetization
augmentation part 307.7978775 magnetization
Broyden mixing:
rms(total) = 0.13851E+03 rms(broyden)= 0.13851E+03
rms(prec ) = 0.16679E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
1.3140 0.1472 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -653035.58072661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7162.01962687
PAW double counting = 3703916.61485886 -3702322.13555560
entropy T*S EENTRO = 0.00763489
eigenvalues EBANDS = -62300.95063433
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19675.22272480 eV
energy without entropy = -19675.23035969 energy(sigma->0) = -19675.22526977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2662: real time 0.2662
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 166.9766: real time 167.0421
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6938: real time 0.7032
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 168.0574: real time 168.1321
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.8212438E+04 (-0.9018912E+03)
number of electron 1526.0006454 magnetization
augmentation part 305.9427535 magnetization
Broyden mixing:
rms(total) = 0.74490E+02 rms(broyden)= 0.74487E+02
rms(prec ) = 0.10861E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.7214 0.4974 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -660334.85656112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7169.82311383
PAW double counting = 3551048.50851663 -3549425.12628680
entropy T*S EENTRO = -0.00151640
eigenvalues EBANDS = -46825.93389473
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11462.78455748 eV
energy without entropy = -11462.78304108 energy(sigma->0) = -11462.78405202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2622: real time 0.2622
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 200.6181: real time 200.6799
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.7156: real time 0.7250
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 201.7164: real time 201.7877
eigenvalue-minimisations : 13008
total energy-change (2. order) :-0.7090336E+03 (-0.3385455E+05)
number of electron 1526.0007554 magnetization
augmentation part 285.6765221 magnetization
Broyden mixing:
rms(total) = 0.11388E+03 rms(broyden)= 0.11387E+03
rms(prec ) = 0.14385E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5868
1.7687 0.6377 0.2268 0.2268 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -669571.12328379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7225.51168502
PAW double counting = 4105859.75933762 -4104059.30511611
entropy T*S EENTRO = -0.00837607
eigenvalues EBANDS = -38531.45445469
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12171.81813690 eV
energy without entropy = -12171.80976083 energy(sigma->0) = -12171.81534488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2492: real time 0.2491
SETDIJ: cpu time 0.0982: real time 0.0982
EDDAV: cpu time 148.2323: real time 148.2918
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6604: real time 0.6690
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 149.2571: real time 149.3251
eigenvalue-minimisations : 9256
total energy-change (2. order) :-0.1497765E+03 (-0.3581161E+04)
number of electron 1526.0007438 magnetization
augmentation part 294.8190157 magnetization
Broyden mixing:
rms(total) = 0.11324E+03 rms(broyden)= 0.11324E+03
rms(prec ) = 0.13835E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
1.7720 0.6407 0.2257 0.2257 0.0637 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -672447.07953223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7213.92601811
PAW double counting = 4244106.10807410 -4242293.07037718
entropy T*S EENTRO = -0.03990753
eigenvalues EBANDS = -35806.24100297
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12321.59465659 eV
energy without entropy = -12321.55474906 energy(sigma->0) = -12321.58135408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2129: real time 0.2129
SETDIJ: cpu time 0.0742: real time 0.0741
EDDAV: cpu time 137.3475: real time 137.4504
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7406: real time 0.7537
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 138.3988: real time 138.5148
eigenvalue-minimisations : 8272
total energy-change (2. order) :-0.3178553E+03 (-0.4086534E+03)
number of electron 1526.0007546 magnetization
augmentation part 294.1671553 magnetization
Broyden mixing:
rms(total) = 0.11488E+03 rms(broyden)= 0.11488E+03
rms(prec ) = 0.13694E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
1.7720 0.6410 0.2257 0.2257 0.0495 0.0495 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -672450.34375092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7212.16452427
PAW double counting = 4234750.30171878 -4232940.62019426
entropy T*S EENTRO = -0.04996262
eigenvalues EBANDS = -36115.70435221
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12639.44994586 eV
energy without entropy = -12639.39998324 energy(sigma->0) = -12639.43329165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4780: real time 0.4779
SETDIJ: cpu time 0.0892: real time 0.0892
EDDAV: cpu time 141.4215: real time 141.5112
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.6637: real time 0.6781
MIXING: cpu time 0.0128: real time 0.0128
--------------------------------------------
LOOP: cpu time 142.6706: real time 142.7745
eigenvalue-minimisations : 8400
total energy-change (2. order) : 0.2837515E+03 (-0.2384375E+02)
number of electron 1526.0007591 magnetization
augmentation part 294.4058531 magnetization
Broyden mixing:
rms(total) = 0.11501E+03 rms(broyden)= 0.11501E+03
rms(prec ) = 0.13662E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
1.7764 0.6011 0.3126 0.3126 0.2626 0.2626 0.1530 0.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -672227.45388757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7210.52065530
PAW double counting = 4233882.51773877 -4232073.56901115
entropy T*S EENTRO = 0.02726174
eigenvalues EBANDS = -36052.54331456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12355.69848637 eV
energy without entropy = -12355.72574811 energy(sigma->0) = -12355.70757362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1937: real time 0.1936
SETDIJ: cpu time 0.1043: real time 0.1043
EDDAV: cpu time 146.5577: real time 146.6328
DOS: cpu time 0.0219: real time 0.0219
CHARGE: cpu time 0.7048: real time 0.7128
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 147.5967: real time 147.6797
eigenvalue-minimisations : 8504
total energy-change (2. order) : 0.2396240E+04 (-0.1745413E+02)
number of electron 1526.0007627 magnetization
augmentation part 293.6840433 magnetization
Broyden mixing:
rms(total) = 0.11538E+03 rms(broyden)= 0.11538E+03
rms(prec ) = 0.13721E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
1.7449 0.9556 0.9556 0.5930 0.2647 0.2647 0.2608 0.2392 0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -671561.19417862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7204.30208867
PAW double counting = 4272564.53307166 -4270756.67061264
entropy T*S EENTRO = -0.05150912
eigenvalues EBANDS = -34315.17959031
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9959.45865925 eV
energy without entropy = -9959.40715014 energy(sigma->0) = -9959.44148955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.1974: real time 0.1973
SETDIJ: cpu time 0.0812: real time 0.0812
EDDAV: cpu time 189.0304: real time 189.0762
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6826: real time 0.6994
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 190.0131: real time 190.0756
eigenvalue-minimisations : 11760
total energy-change (2. order) : 0.8244146E+02 (-0.1506615E+05)
number of electron 1526.0006727 magnetization
augmentation part 274.3555694 magnetization
Broyden mixing:
rms(total) = 0.31666E+03 rms(broyden)= 0.31666E+03
rms(prec ) = 0.32044E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
1.7456 0.9552 0.9552 0.5932 0.2647 0.2647 0.2605 0.2393 0.1013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665268.32978546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7165.04295085
PAW double counting = 4378697.04886203 -4376944.35861318
entropy T*S EENTRO = -0.01588989
eigenvalues EBANDS = -40431.20679862
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9877.01720316 eV
energy without entropy = -9877.00131327 energy(sigma->0) = -9877.01190653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2192: real time 0.2192
SETDIJ: cpu time 0.0752: real time 0.0752
EDDAV: cpu time 150.3703: real time 150.4251
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7603: real time 0.7690
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 151.4496: real time 151.5131
eigenvalue-minimisations : 8960
total energy-change (2. order) :-0.2068322E+04 (-0.1940577E+04)
number of electron 1526.0005973 magnetization
augmentation part 272.0021002 magnetization
Broyden mixing:
rms(total) = 0.45466E+03 rms(broyden)= 0.45466E+03
rms(prec ) = 0.45888E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5108
1.7613 0.9493 0.9493 0.6111 0.2633 0.2633 0.2556 0.2556 0.1877 0.1014
0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665344.67973320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7166.92493011
PAW double counting = 4370363.21727506 -4368607.46787051
entropy T*S EENTRO = 0.01671575
eigenvalues EBANDS = -42428.15237011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11945.33898178 eV
energy without entropy = -11945.35569753 energy(sigma->0) = -11945.34455369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2195: real time 0.2194
SETDIJ: cpu time 0.0790: real time 0.0790
EDDAV: cpu time 173.7451: real time 173.7849
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.8735: real time 0.8818
MIXING: cpu time 0.0217: real time 0.0217
--------------------------------------------
LOOP: cpu time 174.9446: real time 174.9926
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.2002264E+03 (-0.4355587E+03)
number of electron 1526.0005947 magnetization
augmentation part 267.5725592 magnetization
Broyden mixing:
rms(total) = 0.52463E+03 rms(broyden)= 0.52463E+03
rms(prec ) = 0.52959E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4725
1.7577 0.9526 0.9526 0.6049 0.2624 0.2624 0.2471 0.2471 0.1012 0.1298
0.1298 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663137.81592740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.24816809
PAW double counting = 4417554.49732666 -4415866.48705880
entropy T*S EENTRO = 0.00927581
eigenvalues EBANDS = -44760.81927993
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12145.56542445 eV
energy without entropy = -12145.57470026 energy(sigma->0) = -12145.56851638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2119: real time 0.2118
SETDIJ: cpu time 0.0809: real time 0.0809
EDDAV: cpu time 166.3994: real time 166.4488
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.7733: real time 0.7822
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 167.4927: real time 167.5509
eigenvalue-minimisations : 10168
total energy-change (2. order) :-0.2032103E+03 (-0.8571983E+02)
number of electron 1526.0005683 magnetization
augmentation part 266.8007978 magnetization
Broyden mixing:
rms(total) = 0.53435E+03 rms(broyden)= 0.53435E+03
rms(prec ) = 0.53951E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
1.7539 0.9523 0.9523 0.6056 0.2623 0.2623 0.2464 0.2464 0.1013 0.1569
0.1569 0.0394 0.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663322.13818325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.33868647
PAW double counting = 4423506.64188939 -4421813.13895168
entropy T*S EENTRO = 0.02528477
eigenvalues EBANDS = -44786.30655590
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12348.77575910 eV
energy without entropy = -12348.80104387 energy(sigma->0) = -12348.78418736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2021: real time 0.2020
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 173.7689: real time 173.8319
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7112: real time 0.7197
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 174.7885: real time 174.8600
eigenvalue-minimisations : 10664
total energy-change (2. order) : 0.5219596E+02 (-0.7351424E+01)
number of electron 1526.0005784 magnetization
augmentation part 266.4817694 magnetization
Broyden mixing:
rms(total) = 0.53471E+03 rms(broyden)= 0.53471E+03
rms(prec ) = 0.53987E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4256
1.7546 0.9525 0.9525 0.6055 0.2621 0.2621 0.2474 0.2474 0.1490 0.1490
0.1015 0.1366 0.1149 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663319.44373666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.68802575
PAW double counting = 4417272.07082281 -4415576.79480181
entropy T*S EENTRO = 0.00480381
eigenvalues EBANDS = -44738.90698667
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12296.57980166 eV
energy without entropy = -12296.58460547 energy(sigma->0) = -12296.58140293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2183: real time 0.2182
SETDIJ: cpu time 0.0809: real time 0.0808
EDDAV: cpu time 166.8656: real time 166.9212
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7129: real time 0.7219
MIXING: cpu time 0.0179: real time 0.0179
--------------------------------------------
LOOP: cpu time 167.9007: real time 167.9652
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.3039092E+02 (-0.5382902E+00)
number of electron 1526.0005775 magnetization
augmentation part 266.3489320 magnetization
Broyden mixing:
rms(total) = 0.53472E+03 rms(broyden)= 0.53472E+03
rms(prec ) = 0.53988E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4438
1.7569 0.9485 0.9485 0.6059 0.2799 0.2799 0.2623 0.2623 0.2364 0.2364
0.2557 0.2557 0.2034 0.1014 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663300.37334578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7161.71601788
PAW double counting = 4417605.62491352 -4415910.02351786
entropy T*S EENTRO = -0.00071228
eigenvalues EBANDS = -44727.93430450
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12266.18887790 eV
energy without entropy = -12266.18816562 energy(sigma->0) = -12266.18864047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2041: real time 0.2040
SETDIJ: cpu time 0.0846: real time 0.0846
EDDAV: cpu time 157.5125: real time 157.5794
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6598: real time 0.6690
MIXING: cpu time 0.0246: real time 0.0246
--------------------------------------------
LOOP: cpu time 158.4905: real time 158.5666
eigenvalue-minimisations : 9336
total energy-change (2. order) :-0.8102414E+02 (-0.3287926E+00)
number of electron 1526.0005739 magnetization
augmentation part 266.6656975 magnetization
Broyden mixing:
rms(total) = 0.53522E+03 rms(broyden)= 0.53522E+03
rms(prec ) = 0.54040E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
1.7655 0.9428 0.9428 0.4913 0.4913 0.6064 0.2683 0.2683 0.2889 0.2889
0.2555 0.2555 0.2403 0.2403 0.1014 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663299.01101942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.87735585
PAW double counting = 4426492.38835621 -4424798.96489519
entropy T*S EENTRO = 0.01119235
eigenvalues EBANDS = -44807.31608304
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12347.21302214 eV
energy without entropy = -12347.22421448 energy(sigma->0) = -12347.21675292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.4939: real time 0.4939
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 156.2729: real time 156.3435
DOS: cpu time 0.0492: real time 0.0492
CHARGE: cpu time 0.7900: real time 0.7917
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 157.7147: real time 157.7869
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.8151969E+02 (-0.4392314E+00)
number of electron 1526.0005787 magnetization
augmentation part 266.4450562 magnetization
Broyden mixing:
rms(total) = 0.53537E+03 rms(broyden)= 0.53537E+03
rms(prec ) = 0.54053E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4763
1.7588 0.9444 0.9444 0.6372 0.6372 0.6065 0.3309 0.3309 0.2654 0.2654
0.2625 0.2625 0.2560 0.2560 0.1014 0.2134 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663037.98013704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7160.29268296
PAW double counting = 4444613.15415748 -4442922.48286610
entropy T*S EENTRO = 0.00965495
eigenvalues EBANDS = -44983.48889290
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12265.69332952 eV
energy without entropy = -12265.70298448 energy(sigma->0) = -12265.69654784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.1927: real time 0.1927
SETDIJ: cpu time 0.0851: real time 0.0851
EDDAV: cpu time 152.7354: real time 152.7960
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.7542: real time 0.7636
MIXING: cpu time 0.0218: real time 0.0218
--------------------------------------------
LOOP: cpu time 153.7959: real time 153.8660
eigenvalue-minimisations : 9168
total energy-change (2. order) :-0.2959275E+03 (-0.3006469E+01)
number of electron 1526.0005626 magnetization
augmentation part 267.5470566 magnetization
Broyden mixing:
rms(total) = 0.53390E+03 rms(broyden)= 0.53390E+03
rms(prec ) = 0.53915E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
1.6891 1.1818 1.1818 0.9768 0.9768 0.6183 0.4717 0.4717 0.2652 0.2652
0.3801 0.3801 0.2794 0.2794 0.2681 0.2225 0.1014 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663053.88951923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7159.16295765
PAW double counting = 4473506.98702220 -4471823.33353454
entropy T*S EENTRO = 0.00367878
eigenvalues EBANDS = -45255.35354752
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12561.62087155 eV
energy without entropy = -12561.62455033 energy(sigma->0) = -12561.62209781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.1895: real time 0.1895
SETDIJ: cpu time 0.2071: real time 0.2071
EDDAV: cpu time 159.8976: real time 159.9942
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.7658: real time 0.7744
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 161.0958: real time 161.2008
eigenvalue-minimisations : 9448
total energy-change (2. order) : 0.1347553E+04 (-0.1460289E+02)
number of electron 1526.0005880 magnetization
augmentation part 268.6556296 magnetization
Broyden mixing:
rms(total) = 0.50758E+03 rms(broyden)= 0.50758E+03
rms(prec ) = 0.51288E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.6288 1.6288 1.6246 1.0688 1.0688 0.8111 0.5469 0.5469 0.4870 0.4870
0.2652 0.2652 0.1014 0.3317 0.3041 0.3041 0.2218 0.2720 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -660990.92051648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7154.82450076
PAW double counting = 4499714.26674108 -4498062.81714337
entropy T*S EENTRO = -0.01226528
eigenvalues EBANDS = -45934.21098150
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11214.06759368 eV
energy without entropy = -11214.05532840 energy(sigma->0) = -11214.06350525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2890: real time 0.2890
SETDIJ: cpu time 0.0743: real time 0.0743
EDDAV: cpu time 157.1899: real time 157.2598
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.0639: real time 1.0736
MIXING: cpu time 0.0200: real time 0.0200
--------------------------------------------
LOOP: cpu time 158.6422: real time 158.7218
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.5078221E+03 (-0.8673161E+02)
number of electron 1526.0005338 magnetization
augmentation part 269.4983477 magnetization
Broyden mixing:
rms(total) = 0.45776E+03 rms(broyden)= 0.45776E+03
rms(prec ) = 0.46166E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
1.6788 1.6788 1.1787 1.1787 1.1299 0.8710 0.6273 0.6273 0.4867 0.4867
0.2652 0.2652 0.3654 0.3654 0.1014 0.2904 0.2904 0.2220 0.2665 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -654409.73619150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7155.49765706
PAW double counting = 4744894.86451810 -4743403.13324221
entropy T*S EENTRO = 0.01993480
eigenvalues EBANDS = -51848.56022605
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10706.24547869 eV
energy without entropy = -10706.26541349 energy(sigma->0) = -10706.25212362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.1772: real time 0.1771
SETDIJ: cpu time 0.0719: real time 0.0719
EDDAV: cpu time 171.1467: real time 171.2100
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6932: real time 0.7016
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 172.1202: real time 172.1918
eigenvalue-minimisations : 10352
total energy-change (2. order) :-0.1332343E+04 (-0.1309547E+03)
number of electron 1526.0005597 magnetization
augmentation part 276.0559015 magnetization
Broyden mixing:
rms(total) = 0.43842E+03 rms(broyden)= 0.43842E+03
rms(prec ) = 0.44562E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
1.6848 1.6848 1.2065 1.2065 1.1662 0.7851 0.6553 0.6553 0.4836 0.4836
0.2652 0.2652 0.3723 0.3723 0.2900 0.2900 0.2220 0.2679 0.1014 0.0235
0.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -654917.11794004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7142.43443150
PAW double counting = 4626136.56185249 -4624673.79704872
entropy T*S EENTRO = -0.02637914
eigenvalues EBANDS = -52631.44506381
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12038.58807660 eV
energy without entropy = -12038.56169746 energy(sigma->0) = -12038.57928356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.3067: real time 0.3067
SETDIJ: cpu time 0.0730: real time 0.0730
EDDAV: cpu time 161.3797: real time 161.4674
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 0.8061: real time 0.8160
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 162.6122: real time 162.7096
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2982894E+03 (-0.4414625E+02)
number of electron 1526.0005776 magnetization
augmentation part 277.4124301 magnetization
Broyden mixing:
rms(total) = 0.41233E+03 rms(broyden)= 0.41233E+03
rms(prec ) = 0.41982E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6079
1.7390 1.7390 1.5402 1.1156 1.1156 0.6084 0.6084 0.6398 0.4358 0.4358
0.4694 0.4694 0.2652 0.2652 0.3664 0.3664 0.1014 0.2898 0.2898 0.2220
0.2666 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -654651.81545267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.39419116
PAW double counting = 4615523.69790676 -4614073.62551549
entropy T*S EENTRO = 0.01875329
eigenvalues EBANDS = -52580.77061508
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11740.29866094 eV
energy without entropy = -11740.31741422 energy(sigma->0) = -11740.30491203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1837: real time 0.1837
SETDIJ: cpu time 0.0731: real time 0.0731
EDDAV: cpu time 167.3806: real time 167.4603
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.7008: real time 0.7135
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 168.3716: real time 168.4639
eigenvalue-minimisations : 10072
total energy-change (2. order) : 0.2846383E+04 (-0.3749882E+02)
number of electron 1526.0006599 magnetization
augmentation part 283.1278518 magnetization
Broyden mixing:
rms(total) = 0.33901E+03 rms(broyden)= 0.33901E+03
rms(prec ) = 0.34538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.7730 1.7730 1.7171 1.0547 1.0547 0.6228 0.6228 0.6966 0.5092 0.5092
0.4540 0.4540 0.2652 0.2652 0.3534 0.3534 0.1014 0.2850 0.2850 0.2636
0.2221 0.1984 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655496.34629826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7136.34245894
PAW double counting = 4692940.70584574 -4691458.59366332
entropy T*S EENTRO = -0.01544060
eigenvalues EBANDS = -48920.81021624
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8893.91524263 eV
energy without entropy = -8893.89980203 energy(sigma->0) = -8893.91009576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1916: real time 0.1916
SETDIJ: cpu time 0.0942: real time 0.0942
EDDAV: cpu time 157.6752: real time 157.7986
DOS: cpu time 0.0071: real time 0.0071
CHARGE: cpu time 0.7254: real time 0.7346
MIXING: cpu time 0.0367: real time 0.0367
--------------------------------------------
LOOP: cpu time 158.7308: real time 158.8634
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.9145906E+03 (-0.1742309E+02)
number of electron 1526.0005779 magnetization
augmentation part 282.4552150 magnetization
Broyden mixing:
rms(total) = 0.30300E+03 rms(broyden)= 0.30300E+03
rms(prec ) = 0.30916E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.7823 1.7823 1.9515 1.0412 1.0412 0.7404 0.7404 0.7281 0.4884 0.4884
0.3885 0.3885 0.2652 0.2652 0.4296 0.4296 0.1014 0.3580 0.3580 0.2220
0.2891 0.2891 0.2674 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655478.46502938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.08098407
PAW double counting = 4770583.13766932 -4769081.86272599
entropy T*S EENTRO = -0.01048516
eigenvalues EBANDS = -48045.00711550
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7979.32463154 eV
energy without entropy = -7979.31414638 energy(sigma->0) = -7979.32113648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.3060: real time 0.3060
SETDIJ: cpu time 0.0749: real time 0.0749
EDDAV: cpu time 154.5420: real time 154.6163
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7441: real time 0.7544
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 155.7010: real time 155.7856
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.1837374E+03 (-0.2419987E+02)
number of electron 1526.0005353 magnetization
augmentation part 287.9811666 magnetization
Broyden mixing:
rms(total) = 0.28234E+03 rms(broyden)= 0.28234E+03
rms(prec ) = 0.28971E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.1257 1.8246 1.8246 1.0508 1.0508 0.8708 0.7436 0.7436 0.5166 0.5166
0.4703 0.4703 0.3882 0.3882 0.2652 0.2652 0.1014 0.3453 0.3453 0.2219
0.2866 0.2866 0.2900 0.2721 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655587.99481821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7125.18360637
PAW double counting = 4928796.21860854 -4927315.73903661
entropy T*S EENTRO = 0.01008742
eigenvalues EBANDS = -47718.06772804
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7795.58720941 eV
energy without entropy = -7795.59729683 energy(sigma->0) = -7795.59057188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1949: real time 0.1949
SETDIJ: cpu time 0.0891: real time 0.0891
EDDAV: cpu time 160.6296: real time 160.6874
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.7090: real time 0.7176
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 161.6709: real time 161.7373
eigenvalue-minimisations : 9544
total energy-change (2. order) : 0.5625988E+03 (-0.1554362E+02)
number of electron 1526.0005391 magnetization
augmentation part 287.2266959 magnetization
Broyden mixing:
rms(total) = 0.25214E+03 rms(broyden)= 0.25214E+03
rms(prec ) = 0.25913E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.1005 1.7998 1.7998 1.0187 1.0187 0.9713 0.7185 0.7185 0.5990 0.5990
0.4353 0.4353 0.4451 0.4451 0.2652 0.2652 0.1014 0.3515 0.3515 0.3256
0.3256 0.2220 0.2882 0.2882 0.2663 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655462.35412216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.25039853
PAW double counting = 4946062.88428674 -4944587.38077303
entropy T*S EENTRO = 0.02039849
eigenvalues EBANDS = -47274.21066813
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7232.98840844 eV
energy without entropy = -7233.00880694 energy(sigma->0) = -7232.99520794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.4108: real time 0.4107
SETDIJ: cpu time 0.1152: real time 0.1152
EDDAV: cpu time 159.1003: real time 159.1750
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.8854: real time 0.8933
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 160.5541: real time 160.6366
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.2576016E+03 (-0.1413774E+02)
number of electron 1526.0005537 magnetization
augmentation part 289.4470042 magnetization
Broyden mixing:
rms(total) = 0.23056E+03 rms(broyden)= 0.23056E+03
rms(prec ) = 0.23810E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
2.0100 1.8065 1.8065 1.0128 1.0128 1.0323 0.7145 0.7145 0.6707 0.6707
0.4551 0.4551 0.4107 0.4107 0.2652 0.2652 0.3697 0.3697 0.1014 0.3449
0.3449 0.2220 0.2883 0.2883 0.2815 0.2721 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655580.81430256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7121.22685203
PAW double counting = 4929986.76847718 -4928523.63126661
entropy T*S EENTRO = 0.03445367
eigenvalues EBANDS = -46883.77304660
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6975.38676179 eV
energy without entropy = -6975.42121545 energy(sigma->0) = -6975.39824634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2357: real time 0.2357
SETDIJ: cpu time 0.2892: real time 0.2891
EDDAV: cpu time 158.9490: real time 159.0995
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.9173: real time 0.9260
MIXING: cpu time 0.0340: real time 0.0340
--------------------------------------------
LOOP: cpu time 160.4306: real time 160.5898
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.6638283E+01 (-0.4110462E+01)
number of electron 1526.0005668 magnetization
augmentation part 288.9298014 magnetization
Broyden mixing:
rms(total) = 0.22657E+03 rms(broyden)= 0.22657E+03
rms(prec ) = 0.23422E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.0028 1.7971 1.7971 0.9974 0.9974 1.0302 0.7363 0.7363 0.7049 0.7049
0.4702 0.4702 0.3912 0.3912 0.2652 0.2652 0.4234 0.4234 0.1014 0.3476
0.3476 0.2220 0.2894 0.2894 0.2889 0.2889 0.2639 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -655922.09263408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.41342278
PAW double counting = 4847191.24810616 -4845721.61837095
entropy T*S EENTRO = -0.02472039
eigenvalues EBANDS = -46554.75291956
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6982.02504493 eV
energy without entropy = -6982.00032454 energy(sigma->0) = -6982.01680480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1934: real time 0.1934
SETDIJ: cpu time 0.0781: real time 0.0781
EDDAV: cpu time 166.0325: real time 166.1293
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7213: real time 0.7320
MIXING: cpu time 0.0442: real time 0.0442
--------------------------------------------
LOOP: cpu time 167.0748: real time 167.1821
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.9890844E+02 (-0.1018378E+01)
number of electron 1526.0005847 magnetization
augmentation part 289.1276149 magnetization
Broyden mixing:
rms(total) = 0.22190E+03 rms(broyden)= 0.22190E+03
rms(prec ) = 0.22951E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.0233 1.7878 1.7878 0.9838 0.9838 1.0061 0.8454 0.8454 0.7059 0.7059
0.4875 0.4875 0.4139 0.4139 0.4427 0.4427 0.2652 0.2652 0.1014 0.3503
0.3503 0.3046 0.3046 0.2872 0.2872 0.2630 0.2219 0.2280 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -656000.92090702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.03153800
PAW double counting = 4832342.80814235 -4830872.67889261
entropy T*S EENTRO = -0.00840104
eigenvalues EBANDS = -46377.15015951
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6883.11660872 eV
energy without entropy = -6883.10820768 energy(sigma->0) = -6883.11380837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2330: real time 0.2330
SETDIJ: cpu time 0.0914: real time 0.0914
EDDAV: cpu time 159.0261: real time 159.0897
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.8639: real time 0.8725
MIXING: cpu time 0.0388: real time 0.0388
--------------------------------------------
LOOP: cpu time 160.2585: real time 160.3306
eigenvalue-minimisations : 9472
total energy-change (2. order) : 0.2281611E+03 (-0.7465880E+00)
number of electron 1526.0005605 magnetization
augmentation part 289.4912458 magnetization
Broyden mixing:
rms(total) = 0.21352E+03 rms(broyden)= 0.21352E+03
rms(prec ) = 0.22128E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.8355 1.8355 2.0352 1.1612 1.1612 0.9683 0.9683 1.0200 0.7130 0.7130
0.5244 0.5244 0.4359 0.4359 0.4562 0.4562 0.2652 0.2652 0.3720 0.3720
0.1014 0.3443 0.3443 0.2878 0.2878 0.2220 0.2707 0.2707 0.2566 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -656246.72798014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.51934100
PAW double counting = 4821665.55446593 -4820190.37984501
entropy T*S EENTRO = -0.00958956
eigenvalues EBANDS = -45908.71396400
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6654.95550067 eV
energy without entropy = -6654.94591111 energy(sigma->0) = -6654.95230415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1861: real time 0.1861
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 160.9907: real time 161.0767
DOS: cpu time 0.0122: real time 0.0122
CHARGE: cpu time 0.8195: real time 0.8265
MIXING: cpu time 0.0659: real time 0.0659
--------------------------------------------
LOOP: cpu time 162.1520: real time 162.2450
eigenvalue-minimisations : 9440
total energy-change (2. order) : 0.7235499E+03 (-0.4186600E+01)
number of electron 1526.0005045 magnetization
augmentation part 289.8604673 magnetization
Broyden mixing:
rms(total) = 0.19529E+03 rms(broyden)= 0.19529E+03
rms(prec ) = 0.20307E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.9840 1.9840 2.1128 1.3176 1.3176 1.0176 1.0176 0.9857 0.6981 0.6981
0.6585 0.6585 0.4416 0.4416 0.4553 0.4553 0.2652 0.2652 0.4238 0.4238
0.1014 0.3772 0.3772 0.3116 0.3116 0.2878 0.2878 0.2220 0.2661 0.2333
0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -657315.79894705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.75317564
PAW double counting = 4760852.98526555 -4759355.55845315
entropy T*S EENTRO = -0.01682636
eigenvalues EBANDS = -44138.57186868
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5931.40558294 eV
energy without entropy = -5931.38875658 energy(sigma->0) = -5931.39997416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2807: real time 0.2807
SETDIJ: cpu time 0.1332: real time 0.1332
EDDAV: cpu time 159.0029: real time 159.0729
DOS: cpu time 0.0082: real time 0.0082
CHARGE: cpu time 0.8123: real time 0.8214
MIXING: cpu time 0.0477: real time 0.0477
--------------------------------------------
LOOP: cpu time 160.2857: real time 160.3647
eigenvalue-minimisations : 9040
total energy-change (2. order) : 0.1027287E+04 (-0.1765069E+02)
number of electron 1526.0004634 magnetization
augmentation part 292.7834519 magnetization
Broyden mixing:
rms(total) = 0.16569E+03 rms(broyden)= 0.16569E+03
rms(prec ) = 0.17402E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.9860 1.9860 2.0568 1.3541 1.3541 1.0199 1.0199 0.9938 0.7018 0.7018
0.6918 0.6918 0.4606 0.4606 0.4373 0.4373 0.2652 0.2652 0.4140 0.4140
0.3783 0.3783 0.1014 0.3245 0.3245 0.2882 0.2882 0.2957 0.2676 0.2220
0.2281 0.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -658907.75672304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7120.56597476
PAW double counting = 4716434.55471967 -4714892.02178509
entropy T*S EENTRO = -0.03202704
eigenvalues EBANDS = -41564.23094991
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4904.11871953 eV
energy without entropy = -4904.08669249 energy(sigma->0) = -4904.10804385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2335: real time 0.2335
SETDIJ: cpu time 0.0849: real time 0.0849
EDDAV: cpu time 157.4480: real time 157.5200
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.9961: real time 1.0068
MIXING: cpu time 0.0412: real time 0.0412
--------------------------------------------
LOOP: cpu time 158.8095: real time 158.8920
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.4610666E+03 (-0.1526273E+02)
number of electron 1526.0005813 magnetization
augmentation part 292.5014248 magnetization
Broyden mixing:
rms(total) = 0.14979E+03 rms(broyden)= 0.14979E+03
rms(prec ) = 0.15877E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
1.9785 1.9785 2.0840 1.4201 1.4201 1.0336 1.0336 0.7658 0.7658 0.7090
0.7090 0.6460 0.4734 0.4734 0.4338 0.4338 0.2652 0.2652 0.4228 0.4228
0.3993 0.3993 0.3668 0.3668 0.1014 0.0235 0.2882 0.2882 0.2220 0.2799
0.2799 0.2601 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -659572.81287598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7123.38118092
PAW double counting = 4697401.21007596 -4695841.67316902
entropy T*S EENTRO = 0.02367410
eigenvalues EBANDS = -40457.98309376
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4443.05213666 eV
energy without entropy = -4443.07581076 energy(sigma->0) = -4443.06002803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1937: real time 0.1936
SETDIJ: cpu time 0.0901: real time 0.0901
EDDAV: cpu time 134.9813: real time 135.1097
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.7125: real time 0.7210
MIXING: cpu time 0.0475: real time 0.0475
--------------------------------------------
LOOP: cpu time 136.0298: real time 136.1668
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.5516790E+03 (-0.6463103E+01)
number of electron 1526.0006092 magnetization
augmentation part 291.2486043 magnetization
Broyden mixing:
rms(total) = 0.12801E+03 rms(broyden)= 0.12801E+03
rms(prec ) = 0.13629E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
2.0529 2.0529 2.1785 1.5007 1.5007 1.0478 1.0478 0.7759 0.7759 0.8278
0.7433 0.7433 0.5082 0.5082 0.4396 0.4396 0.4699 0.4699 0.2652 0.2652
0.4068 0.4068 0.1014 0.0235 0.3524 0.3524 0.2960 0.2960 0.2832 0.2832
0.2869 0.2679 0.2220 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -659589.45321705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7126.05165578
PAW double counting = 4781417.85341583 -4779854.14472457
entropy T*S EENTRO = 0.03514387
eigenvalues EBANDS = -39896.51749107
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3891.37314609 eV
energy without entropy = -3891.40828997 energy(sigma->0) = -3891.38486072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1909: real time 0.1909
SETDIJ: cpu time 0.0720: real time 0.0720
EDDAV: cpu time 114.9173: real time 114.9873
DOS: cpu time 0.0070: real time 0.0070
CHARGE: cpu time 0.7831: real time 0.7912
MIXING: cpu time 0.0490: real time 0.0490
--------------------------------------------
LOOP: cpu time 116.0198: real time 116.0979
eigenvalue-minimisations : 9160
total energy-change (2. order) : 0.1345809E+03 (-0.4625125E+01)
number of electron 1526.0006232 magnetization
augmentation part 292.6669336 magnetization
Broyden mixing:
rms(total) = 0.12407E+03 rms(broyden)= 0.12407E+03
rms(prec ) = 0.13377E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.2785 2.2785 2.1694 1.5617 1.5617 1.0853 1.0853 0.8704 0.8704 0.8974
0.7127 0.7127 0.5693 0.5693 0.4400 0.4400 0.4653 0.4653 0.2652 0.2652
0.4074 0.4074 0.3832 0.3832 0.1014 0.0235 0.3249 0.3249 0.2893 0.2893
0.2860 0.2667 0.2220 0.2349 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -660504.25699221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7127.15198216
PAW double counting = 4877474.48609715 -4875908.95140949
entropy T*S EENTRO = -0.06900521
eigenvalues EBANDS = -38849.95499020
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3756.79224669 eV
energy without entropy = -3756.72324148 energy(sigma->0) = -3756.76924496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1785: real time 0.1784
SETDIJ: cpu time 0.0737: real time 0.0737
EDDAV: cpu time 113.8683: real time 113.9555
DOS: cpu time 0.0262: real time 0.0262
CHARGE: cpu time 0.5808: real time 0.5823
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 114.7715: real time 114.8601
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.1088808E+04 (-0.1436413E+02)
number of electron 1526.0002743 magnetization
augmentation part 290.5295513 magnetization
Broyden mixing:
rms(total) = 0.95049E+02 rms(broyden)= 0.95049E+02
rms(prec ) = 0.10416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.3805 2.3805 2.2328 1.5708 1.5708 1.1014 1.1014 0.9061 0.9061 0.7171
0.7171 0.6753 0.5943 0.5943 0.4403 0.4403 0.4599 0.4599 0.2652 0.2652
0.4408 0.4408 0.3735 0.3735 0.1014 0.0235 0.3375 0.3375 0.2916 0.2916
0.2855 0.2855 0.2631 0.2631 0.2220 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -662241.41419053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7133.70546429
PAW double counting = 4908441.95512678 -4906842.56583739
entropy T*S EENTRO = 0.03105862
eigenvalues EBANDS = -36064.49747055
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2667.98377766 eV
energy without entropy = -2668.01483629 energy(sigma->0) = -2667.99413054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1493: real time 0.1493
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 109.0081: real time 109.0786
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5851: real time 0.5916
MIXING: cpu time 0.0421: real time 0.0421
--------------------------------------------
LOOP: cpu time 109.8363: real time 109.9132
eigenvalue-minimisations : 9104
total energy-change (2. order) : 0.4822497E+03 (-0.2112487E+02)
number of electron 1526.0005225 magnetization
augmentation part 290.0967496 magnetization
Broyden mixing:
rms(total) = 0.75458E+02 rms(broyden)= 0.75458E+02
rms(prec ) = 0.85930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
2.4738 2.4738 2.2544 1.5694 1.5694 1.1186 1.1186 0.9254 0.9254 0.6751
0.6751 0.6710 0.6710 0.6595 0.4705 0.4705 0.4379 0.4379 0.4653 0.4653
0.2652 0.2652 0.4015 0.4015 0.1014 0.0235 0.3565 0.3565 0.3169 0.3169
0.2896 0.2896 0.2805 0.2661 0.2220 0.2375 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663376.98469017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7137.33666627
PAW double counting = 5010612.70961894 -5008996.55544998
entropy T*S EENTRO = 0.00536366
eigenvalues EBANDS = -34467.04770725
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2185.73412742 eV
energy without entropy = -2185.73949108 energy(sigma->0) = -2185.73591531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1525: real time 0.1525
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 112.4490: real time 112.5049
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.6783: real time 0.6842
MIXING: cpu time 0.0525: real time 0.0525
--------------------------------------------
LOOP: cpu time 113.3923: real time 113.4540
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4433558E+03 (-0.1209162E+02)
number of electron 1526.0003862 magnetization
augmentation part 287.7256635 magnetization
Broyden mixing:
rms(total) = 0.62283E+02 rms(broyden)= 0.62283E+02
rms(prec ) = 0.70593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.5015 2.5015 2.2193 1.5716 1.5716 1.1227 1.1227 0.9216 0.9216 0.7419
0.6741 0.6741 0.6471 0.6471 0.4846 0.4846 0.4376 0.4376 0.4593 0.4593
0.2652 0.2652 0.4094 0.4094 0.3779 0.3779 0.1014 0.0235 0.3168 0.3168
0.2876 0.2876 0.2636 0.2636 0.2612 0.2220 0.2431 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -664172.93447548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7139.71908116
PAW double counting = 5031122.39497321 -5029494.56274405
entropy T*S EENTRO = 0.02454409
eigenvalues EBANDS = -33241.82173747
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1742.37828744 eV
energy without entropy = -1742.40283154 energy(sigma->0) = -1742.38646881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1888: real time 0.1887
SETDIJ: cpu time 0.0968: real time 0.0968
EDDAV: cpu time 120.4519: real time 120.5412
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6117: real time 0.6202
MIXING: cpu time 0.0661: real time 0.0661
--------------------------------------------
LOOP: cpu time 121.4202: real time 121.5178
eigenvalue-minimisations : 9864
total energy-change (2. order) :-0.1606654E+03 (-0.2108967E+02)
number of electron 1526.0009092 magnetization
augmentation part 290.2314805 magnetization
Broyden mixing:
rms(total) = 0.61157E+02 rms(broyden)= 0.61157E+02
rms(prec ) = 0.73363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.6456 2.6456 2.3218 1.6026 1.6026 1.1767 1.1767 0.9574 0.9574 0.7772
0.7772 0.7146 0.7146 0.5352 0.5352 0.4397 0.4397 0.4642 0.4642 0.5129
0.5129 0.2652 0.2652 0.3895 0.3895 0.0235 0.1014 0.3832 0.3832 0.3530
0.3530 0.2889 0.2889 0.2704 0.2615 0.2615 0.2220 0.2187 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -663978.55841316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7138.54438565
PAW double counting = 5004084.90109028 -5002450.56102460
entropy T*S EENTRO = -0.04038148
eigenvalues EBANDS = -33602.13144924
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1903.04372144 eV
energy without entropy = -1903.00333996 energy(sigma->0) = -1903.03026094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2175: real time 0.2174
SETDIJ: cpu time 0.0711: real time 0.0711
EDDAV: cpu time 111.0925: real time 111.1586
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6012: real time 0.6089
MIXING: cpu time 0.0601: real time 0.0601
--------------------------------------------
LOOP: cpu time 112.0480: real time 112.1217
eigenvalue-minimisations : 8680
total energy-change (2. order) : 0.5215561E+03 (-0.1360926E+02)
number of electron 1526.0003119 magnetization
augmentation part 286.3182758 magnetization
Broyden mixing:
rms(total) = 0.46618E+02 rms(broyden)= 0.46617E+02
rms(prec ) = 0.55478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.7557 2.7557 2.3651 1.6339 1.6339 1.2171 1.2171 0.9929 0.9929 0.7956
0.7956 0.7035 0.7035 0.5491 0.5491 0.4398 0.4398 0.4625 0.4625 0.5132
0.4853 0.4853 0.2652 0.2652 0.3855 0.3855 0.0235 0.1014 0.3557 0.3557
0.3081 0.3081 0.2897 0.2897 0.2677 0.2636 0.2220 0.2438 0.2202 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -664495.86402080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7141.40664601
PAW double counting = 5116781.41386965 -5115134.86274410
entropy T*S EENTRO = -0.04572725
eigenvalues EBANDS = -32578.33767504
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1381.48758042 eV
energy without entropy = -1381.44185316 energy(sigma->0) = -1381.47233800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1893: real time 0.1892
SETDIJ: cpu time 0.0797: real time 0.0797
EDDAV: cpu time 97.1411: real time 97.2189
DOS: cpu time 0.0096: real time 0.0096
CHARGE: cpu time 0.5838: real time 0.5860
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 98.0591: real time 98.1390
eigenvalue-minimisations : 8880
total energy-change (2. order) : 0.8410304E+02 (-0.1555390E+02)
number of electron 1526.0004105 magnetization
augmentation part 288.0289427 magnetization
Broyden mixing:
rms(total) = 0.39669E+02 rms(broyden)= 0.39668E+02
rms(prec ) = 0.52361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.8421 2.8421 2.3454 1.6649 1.6649 1.2451 1.2451 1.0092 1.0092 0.8152
0.8152 0.6912 0.6912 0.6268 0.5590 0.5590 0.4397 0.4397 0.4632 0.4632
0.2652 0.2652 0.4447 0.4447 0.3994 0.3994 0.3665 0.3665 0.1014 0.0235
0.3116 0.3116 0.2893 0.2893 0.2846 0.2846 0.2651 0.2445 0.2219 0.2210
0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665371.57542860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7143.56128524
PAW double counting = 5240004.45361454 -5238348.16184997
entropy T*S EENTRO = 0.00734530
eigenvalues EBANDS = -31630.47158158
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1297.38454396 eV
energy without entropy = -1297.39188926 energy(sigma->0) = -1297.38699240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1711: real time 0.1711
SETDIJ: cpu time 0.0649: real time 0.0648
EDDAV: cpu time 82.9968: real time 83.0572
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.5241: real time 0.5314
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 83.8179: real time 83.8856
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.2099357E+03 (-0.6887434E+01)
number of electron 1526.0002397 magnetization
augmentation part 285.5319593 magnetization
Broyden mixing:
rms(total) = 0.35037E+02 rms(broyden)= 0.35036E+02
rms(prec ) = 0.44957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.8799 2.8799 2.3671 1.6887 1.6887 1.2664 1.2664 1.0169 1.0169 0.8374
0.8374 0.6824 0.6824 0.5593 0.5593 0.5756 0.4386 0.4386 0.4665 0.4665
0.4383 0.4383 0.2652 0.2652 0.4541 0.4541 0.3786 0.3786 0.0235 0.1014
0.3451 0.3451 0.3305 0.2900 0.2900 0.2904 0.2666 0.2393 0.2393 0.2219
0.2252 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665826.16206384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.02571119
PAW double counting = 5287758.52865663 -5286094.07330407
entropy T*S EENTRO = -0.10414454
eigenvalues EBANDS = -30976.46578479
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1087.44885831 eV
energy without entropy = -1087.34471377 energy(sigma->0) = -1087.41414347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1505: real time 0.1505
SETDIJ: cpu time 0.0508: real time 0.0508
EDDAV: cpu time 82.5355: real time 82.6113
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.4974: real time 0.5049
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 83.2932: real time 83.3764
eigenvalue-minimisations : 8864
total energy-change (2. order) : 0.2063366E+02 (-0.3763768E+01)
number of electron 1526.0005159 magnetization
augmentation part 285.9963342 magnetization
Broyden mixing:
rms(total) = 0.33839E+02 rms(broyden)= 0.33839E+02
rms(prec ) = 0.45338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.9510 2.9510 2.3810 1.7260 1.7260 1.3059 1.3059 1.0372 1.0372 0.8550
0.8550 0.6697 0.6697 0.6014 0.6014 0.4390 0.4390 0.4904 0.4904 0.4698
0.4698 0.5336 0.4876 0.4876 0.2652 0.2652 0.3878 0.3878 0.0235 0.1014
0.3490 0.3490 0.3366 0.2907 0.2907 0.2787 0.2589 0.2589 0.2428 0.2428
0.2219 0.2195 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665836.49012648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7145.66995555
PAW double counting = 5339704.94856987 -5338045.22458419
entropy T*S EENTRO = 0.05733461
eigenvalues EBANDS = -30940.57841934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1066.81519886 eV
energy without entropy = -1066.87253348 energy(sigma->0) = -1066.83431040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1484: real time 0.1483
SETDIJ: cpu time 0.0610: real time 0.0610
EDDAV: cpu time 84.2118: real time 84.2609
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4941: real time 0.5019
MIXING: cpu time 0.0529: real time 0.0529
--------------------------------------------
LOOP: cpu time 84.9714: real time 85.0283
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.2278682E+02 (-0.1205702E+01)
number of electron 1526.0004976 magnetization
augmentation part 285.8135239 magnetization
Broyden mixing:
rms(total) = 0.32189E+02 rms(broyden)= 0.32189E+02
rms(prec ) = 0.43616E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
2.9928 2.9928 2.3847 1.7354 1.7354 1.3150 1.3150 1.0405 1.0405 0.8575
0.8575 0.6617 0.6617 0.6162 0.6162 0.5448 0.4391 0.4391 0.4994 0.4994
0.4675 0.4675 0.4854 0.4854 0.2652 0.2652 0.3882 0.3882 0.3486 0.3486
0.0235 0.1014 0.3362 0.2906 0.2906 0.2799 0.2617 0.2543 0.2219 0.2279
0.2279 0.2096 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665851.09917684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7145.58764300
PAW double counting = 5405448.41203997 -5403794.16458828
entropy T*S EENTRO = -0.09515186
eigenvalues EBANDS = -30897.47121436
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1044.02837726 eV
energy without entropy = -1043.93322539 energy(sigma->0) = -1043.99665997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1818: real time 0.1818
SETDIJ: cpu time 0.0467: real time 0.0467
EDDAV: cpu time 86.6696: real time 86.7150
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5118: real time 0.5172
MIXING: cpu time 0.0664: real time 0.0664
--------------------------------------------
LOOP: cpu time 87.4807: real time 87.5313
eigenvalue-minimisations : 9512
total energy-change (2. order) : 0.3670117E+02 (-0.4353230E+00)
number of electron 1526.0004310 magnetization
augmentation part 285.1966002 magnetization
Broyden mixing:
rms(total) = 0.31235E+02 rms(broyden)= 0.31235E+02
rms(prec ) = 0.42120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
2.7277 2.7277 1.6178 1.6178 1.2959 1.2959 1.1031 1.1031 1.0309 0.7031
0.7031 0.6457 0.6457 0.6812 0.6812 0.4697 0.4697 0.5593 0.5593 0.4615
0.4615 0.0271 0.3385 0.3385 0.3637 0.3637 0.0491 0.1093 0.1093 0.3604
0.3604 0.3475 0.2959 0.2959 0.2482 0.2482 0.2973 0.2357 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -665977.24813266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7146.28986579
PAW double counting = 5432124.28140952 -5430469.32538420
entropy T*S EENTRO = -0.10119218
eigenvalues EBANDS = -30736.02584711
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1007.32720972 eV
energy without entropy = -1007.22601754 energy(sigma->0) = -1007.29347900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.2792: real time 0.2791
SETDIJ: cpu time 0.0480: real time 0.0480
EDDAV: cpu time 97.4971: real time 97.5485
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.4560: real time 0.4709
MIXING: cpu time 0.0491: real time 0.0492
--------------------------------------------
LOOP: cpu time 98.3337: real time 98.3999
eigenvalue-minimisations : 11108
total energy-change (2. order) :-0.1727587E+04 (-0.2243393E+04)
number of electron 1524.5424127 magnetization
augmentation part 289.0676263 magnetization
Broyden mixing:
rms(total) = 0.22179E+02 rms(broyden)= 0.22174E+02
rms(prec ) = 0.46428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.6291 2.6291 1.5599 1.5599 1.2634 1.2634 1.0435 1.0435 0.9235 0.9235
0.7089 0.7089 0.5303 0.5303 0.6418 0.6418 0.5754 0.5754 0.4904 0.4904
0.0281 0.5012 0.0332 0.3323 0.3323 0.3705 0.3705 0.1164 0.1423 0.2528
0.2528 0.3572 0.3572 0.3400 0.2898 0.2898 0.2936 0.2936 0.2377 0.2377
0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -670443.89755239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7187.01823156
PAW double counting = 5792089.82546502 -5790405.24863945
entropy T*S EENTRO = 0.00046191
eigenvalues EBANDS = -28067.41447456
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2734.91443681 eV
energy without entropy = -2734.91489871 energy(sigma->0) = -2734.91459077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1525: real time 0.1524
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 89.8117: real time 89.8596
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5212: real time 0.5275
MIXING: cpu time 0.0470: real time 0.0469
--------------------------------------------
LOOP: cpu time 90.5928: real time 90.6467
eigenvalue-minimisations : 10008
total energy-change (2. order) :-0.4326191E+06 (-0.4315195E+06)
number of electron 1534.4193507 magnetization
augmentation part 293.0911293 magnetization
Broyden mixing:
rms(total) = 0.26223E+02 rms(broyden)= 0.26220E+02
rms(prec ) = 0.54741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.6931 2.6931 1.5610 1.5610 1.2440 1.2440 1.0518 1.0518 0.9343 0.9343
0.7183 0.7183 0.4903 0.4903 0.5929 0.5929 0.6436 0.6436 0.0870 0.4861
0.4861 0.0303 0.0270 0.3272 0.3272 0.3409 0.3409 0.3845 0.3845 0.4214
0.1170 0.1480 0.3329 0.3329 0.3339 0.3047 0.3047 0.2783 0.2783 0.2659
0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -670739.41394737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7205.05819274
PAW double counting = 5651258.64111606 -5649512.09908298
entropy T*S EENTRO = 0.02660743
eigenvalues EBANDS = -460471.05295579
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435354.03799879 eV
energy without entropy = -435354.06460622 energy(sigma->0) = -435354.04686793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1463: real time 0.1462
SETDIJ: cpu time 0.0463: real time 0.0463
EDDAV: cpu time 90.7033: real time 90.7535
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.6988: real time 0.7054
MIXING: cpu time 0.0514: real time 0.0514
--------------------------------------------
LOOP: cpu time 91.6502: real time 91.7069
eigenvalue-minimisations : 10084
total energy-change (2. order) : 0.4211617E+06 (-0.1565978E+04)
number of electron 1537.4287638 magnetization
augmentation part 294.1883378 magnetization
Broyden mixing:
rms(total) = 0.31217E+02 rms(broyden)= 0.31205E+02
rms(prec ) = 0.58775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.7060 2.7060 1.5608 1.5608 1.2403 1.2403 1.0535 1.0535 0.9309 0.9309
0.7186 0.7186 0.4881 0.4881 0.5943 0.5943 0.6459 0.6459 0.1197 0.4869
0.4869 0.0322 0.0084 0.3273 0.3273 0.0387 0.3399 0.3399 0.3859 0.3859
0.4220 0.1159 0.1521 0.3325 0.3325 0.3337 0.3049 0.3049 0.2772 0.2772
0.2654 0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -671278.94190538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7235.99979405
PAW double counting = 5692097.93423105 -5690349.57503546
entropy T*S EENTRO = -0.08050732
eigenvalues EBANDS = -38802.52626200
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14192.38761394 eV
energy without entropy = -14192.30710662 energy(sigma->0) = -14192.36077817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1527: real time 0.1527
SETDIJ: cpu time 0.0626: real time 0.0625
EDDAV: cpu time 87.6377: real time 87.6806
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.4682: real time 0.4766
MIXING: cpu time 0.0547: real time 0.0547
--------------------------------------------
LOOP: cpu time 88.3800: real time 88.4313
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.2509960E+06 (-0.1304008E+06)
number of electron 1520.4326694 magnetization
augmentation part 287.8969259 magnetization
Broyden mixing:
rms(total) = 0.38863E+02 rms(broyden)= 0.38858E+02
rms(prec ) = 0.61326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
2.6973 2.6973 1.5577 1.5577 1.2491 1.2491 1.0350 1.0350 0.9016 0.7158
0.7158 0.7584 0.7584 0.5026 0.5026 0.5971 0.5971 0.0933 0.0933 0.4853
0.4853 0.5144 0.5144 0.0254 0.0470 0.0470 0.3210 0.3210 0.3454 0.3454
0.3874 0.3874 0.1149 0.1529 0.3354 0.3354 0.3305 0.3067 0.3067 0.2730
0.2730 0.2668 0.2394 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -671403.44491895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7246.46269289
PAW double counting = 5708889.53097737 -5707140.98525185
entropy T*S EENTRO = -0.00932440
eigenvalues EBANDS = -289684.73345488
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265188.37720872 eV
energy without entropy = -265188.36788432 energy(sigma->0) = -265188.37410059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1468: real time 0.1468
SETDIJ: cpu time 0.0510: real time 0.0510
EDDAV: cpu time 84.0298: real time 84.0735
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4697: real time 0.4804
MIXING: cpu time 0.0518: real time 0.0518
--------------------------------------------
LOOP: cpu time 84.7524: real time 84.8068
eigenvalue-minimisations : 9220
total energy-change (2. order) :-0.1221339E+07 (-0.2567378E+06)
number of electron 1513.1669290 magnetization
augmentation part 283.7671798 magnetization
Broyden mixing:
rms(total) = 0.43320E+02 rms(broyden)= 0.43316E+02
rms(prec ) = 0.61340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5569
2.0420 2.0420 1.2722 1.2722 1.3732 1.0456 1.0456 1.1322 0.7677 0.7677
0.8176 0.8176 0.5358 0.5358 0.1186 0.3668 0.3668 0.2151 0.2151 0.5070
0.5070 0.4507 0.4507 0.3273 0.3273 0.0253 0.0068 0.0068 0.0523 0.1030
0.1151 0.3700 0.3700 0.3083 0.3083 0.3008 0.2595 0.2595 0.2172 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -671420.00700193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.86136303
PAW double counting = 5707814.71460283 -5706065.92658372
entropy T*S EENTRO = 0.02000380
eigenvalues EBANDS = -1510955.01428230
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486527.54982718 eV
energy without entropy = -1486527.56983098 energy(sigma->0) = -1486527.55649512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1371: real time 0.1370
SETDIJ: cpu time 0.0454: real time 0.0454
EDDAV: cpu time 82.0225: real time 82.0531
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.4495: real time 0.4560
MIXING: cpu time 0.0369: real time 0.0369
--------------------------------------------
LOOP: cpu time 82.6953: real time 82.7323
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.8890023E+06 (-0.3203209E+05)
number of electron 1501.7670226 magnetization
augmentation part 279.9054373 magnetization
Broyden mixing:
rms(total) = 0.32879E+02 rms(broyden)= 0.32868E+02
rms(prec ) = 0.36880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5422
1.9631 1.9631 1.2027 1.2027 1.0488 1.0488 1.0955 1.0955 0.8346 0.8346
0.7573 0.7573 0.6902 0.6902 0.5322 0.5322 0.2487 0.2487 0.0982 0.3125
0.3125 0.4876 0.3262 0.3262 0.4190 0.4190 0.0239 0.0026 0.0579 0.0579
0.0408 0.3264 0.3264 0.3411 0.1560 0.2014 0.2014 0.2552 0.2552 0.2553
0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -667904.64520917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7152.14094119
PAW double counting = 6452398.97246189 -6450753.10040403
entropy T*S EENTRO = 0.00867621
eigenvalues EBANDS = -625323.41591001
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -597525.23737281 eV
energy without entropy = -597525.24604901 energy(sigma->0) = -597525.24026488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1302: real time 0.1302
SETDIJ: cpu time 0.0494: real time 0.0493
EDDAV: cpu time 69.7870: real time 69.8328
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.3955: real time 0.4012
MIXING: cpu time 0.0550: real time 0.0549
--------------------------------------------
LOOP: cpu time 70.4205: real time 70.4719
eigenvalue-minimisations : 10500
total energy-change (2. order) :-0.3340860E+06 (-0.5229877E+06)
number of electron 1453.8397341 magnetization
augmentation part 262.1568238 magnetization
Broyden mixing:
rms(total) = 0.33366E+02 rms(broyden)= 0.33347E+02
rms(prec ) = 0.37192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
1.9628 1.9628 1.2091 1.2091 1.0541 1.0541 1.0053 1.0053 0.8498 0.8498
0.7637 0.7637 0.7268 0.7268 0.5322 0.5322 0.2429 0.2429 0.3366 0.3366
0.1025 0.1025 0.4992 0.3270 0.3270 0.4133 0.4133 0.0245 0.0031 0.0153
0.0587 0.0587 0.3303 0.3303 0.1419 0.3350 0.2536 0.2536 0.2273 0.2273
0.2753 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -667981.97294561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7131.10944688
PAW double counting = 6556572.89004394 -6554889.48265647
entropy T*S EENTRO = 0.00192300
eigenvalues EBANDS = -959348.59688577
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -931611.24900291 eV
energy without entropy = -931611.25092591 energy(sigma->0) = -931611.24964391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1644: real time 0.1643
SETDIJ: cpu time 0.0522: real time 0.0521
EDDAV: cpu time 53.0505: real time 53.1015
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3400: real time 0.3491
MIXING: cpu time 0.0416: real time 0.0416
--------------------------------------------
LOOP: cpu time 53.6517: real time 53.7116
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.3553533E+07 (-0.2935546E+07)
number of electron 1346.3397588 magnetization
augmentation part 224.4805956 magnetization
Broyden mixing:
rms(total) = 0.38401E+02 rms(broyden)= 0.38327E+02
rms(prec ) = 0.44260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5214
1.9609 1.9609 1.2073 1.2073 1.0503 1.0503 0.9984 0.9984 0.8463 0.8463
0.7629 0.7629 0.7424 0.7424 0.5332 0.5332 0.3414 0.3414 0.2224 0.2224
0.1134 0.1134 0.4992 0.0587 0.3231 0.3231 0.4150 0.4150 0.0223 0.0026
0.0486 0.0486 0.3299 0.3299 0.0791 0.1364 0.3355 0.2269 0.2269 0.2531
0.2531 0.2753 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -668253.17067174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6989.02287357
PAW double counting = 6558466.84555521 -6556807.02274309
entropy T*S EENTRO = 0.01171425
eigenvalues EBANDS = -4512444.66274973
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4485144.17395043 eV
energy without entropy = -4485144.18566467 energy(sigma->0) = -4485144.17785517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1289: real time 0.1288
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 40.0042: real time 40.0611
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 0.3362: real time 0.3426
MIXING: cpu time 0.0423: real time 0.0423
--------------------------------------------
LOOP: cpu time 40.5623: real time 40.6255
eigenvalue-minimisations : 9848
total energy-change (2. order) : 0.2714874E+07 (-0.2236236E+06)
number of electron 1310.0917349 magnetization
augmentation part 205.2123287 magnetization
Broyden mixing:
rms(total) = 0.41524E+02 rms(broyden)= 0.41508E+02
rms(prec ) = 0.48169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.9577 1.9577 1.2145 1.2145 1.0492 1.0492 0.9954 0.9954 0.8309 0.8309
0.7650 0.7650 0.7416 0.7416 0.5385 0.5385 0.5204 0.3399 0.3399 0.1345
0.1345 0.2187 0.2187 0.4175 0.4175 0.3234 0.3234 0.3292 0.3292 0.0360
0.0360 0.0249 0.0028 0.0498 0.0498 0.0894 0.1332 0.3339 0.2259 0.2259
0.2532 0.2532 0.2763 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -668097.50952296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6692.82666863
PAW double counting = 6557957.90820246 -6556299.79831039
entropy T*S EENTRO = -0.03661248
eigenvalues EBANDS = -1797428.74255672
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1770270.55006034 eV
energy without entropy = -1770270.51344786 energy(sigma->0) = -1770270.53785618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1215: real time 0.1215
SETDIJ: cpu time 0.0460: real time 0.0460
EDDAV: cpu time 32.5041: real time 32.5629
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 32.6744: real time 32.7332
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.1892146E+09 (-0.1799116E+09)
number of electron 1310.0917349 magnetization
augmentation part 205.2123287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 475318.33006057
-Hartree energ DENC = -668057.70533247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6598.15142764
PAW double counting = 6557128.01611782 -6555468.85207609
entropy T*S EENTRO = -0.01562637
eigenvalues EBANDS = ******************
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -72.0901 2 -73.7553 3 -75.1097 4 -65.6038 5 -73.5118
6 -75.5662 7 -77.0787 8 -78.9735 9 -76.8692 10 -77.4641
11 -71.3612 12 -79.0726 13 -71.1343 14 -75.5751 15 -75.7874
16 -69.6004 17 -73.3050 18 -76.6359 19 -79.1141 20 -79.7256
21 -76.3656 22 -79.0494 23 -75.9211 24 -78.3818 25 -64.7483
26 -95.9193 27 -80.9345 28 -64.6219 29 -74.0726 30 -76.7514
31 -76.2879 32 -81.8538 33 -77.4087 34 -74.0602 35 -69.6543
36 -78.9976 37 -71.4341 38 -78.2133 39 -75.0153 40 -62.5082
41 -73.6706 42 -73.2907 43 -75.4578 44 -80.2592 45 -77.8411
46 -78.7263 47 -77.6790 48 -78.9281 49 -76.4663 50 -77.0941
51 -74.5333 52 -61.7642 53 -72.8575 54 -74.9124 55 -75.8209
56 -79.1397 57 -77.2050 58 -81.2128 59 -73.9845 60 -78.2590
61 -71.7516 62 -76.2499 63 -74.5241 64 -65.4277 65 -73.1044
66 -75.0547 67 -71.1909 68 -78.0963 69 -75.9671 70 -78.9107
71 -72.8540 72 -80.4274 73 -63.9263 74 -76.4490 75 -75.3046
76 -63.0916 77 -74.5403 78 -74.2588 79 -75.4857 80 -79.7600
81 -81.4387 82 -77.7257 83 -71.2653 84 -78.8241 85 -72.2068
86 -77.8148 87 -75.8037 88 -64.1264 89 -73.1777 90 -75.1162
91 -79.7270 92 -81.1587 93 -76.0509 94 -73.0828 95 -78.2900
96 -78.3443 97 -65.4256 98 -71.7376 99 -74.0132 100 -67.4768
101 -74.1678 102 -76.2536 103 -74.7895 104 -81.7222 105 -74.8033
106 -74.9455 107 -77.6272 108 -80.5791 109-112.8573
E-fermi : 5.7368 XC(G=0): -8.1024 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
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11 ********** 2.00000
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14 ********** 2.00000
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--------------------------------------------------------------------------------------------------------
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total charge-density along one line
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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 0.2552: real time 0.2638
FORLOC: cpu time 0.1233: real time 0.1232
FORNL : cpu time 1.7496: real time 1.7647
STRESS: cpu time 5.4169: real time 5.4366
FORCOR: cpu time 0.2493: real time 0.2492
FORHAR: cpu time 0.1460: real time 0.1460
MIXING: cpu time 0.0329: real time 0.0329
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 8581.08345 8581.08345 8581.08345
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Hartree441095.54565440699.06446************ 506.86438 83.41290 572.19244
E(xc) -6846.42804 -6846.91578 -6848.31712 1.20494 -0.48342 0.41032
Local ************************************ -1659.70167 -199.61163 243.33427
n-local************************************791413.74704************-15366.89941
augment 2691.24675 2684.36774 2575.24425 29.66721 -54.22697 48.43707
Kinetic 23940.26845 23924.96521 23997.03988 -16.34980 44.75267 -0.37810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ********************************************* 791118.90315852774503.2998964 -15426.2789258
in kB ********************************************* 498555.91805791748466.6771481 -9721.5002971
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 242.68
volume of cell : 2542.37
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.872E+02 0.795E+03 -.415E+05 0.614E-11 0.909E-12 -.443E-10 -.757E+07 -.272E+07 0.683E+07 -.221E+03 -.389E+03 0.417E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77226 0.79370 5.76830 -464670.447580 -5529.680059 296786.071793
2.41050 2.43628 22.93826 -4888.819052 -89255.844006-129262.033470
0.77226 0.79370 15.16506 134491.922579 -79318.645642 67525.525568
2.33837 2.35981 13.59895 337809.480802 426098.710432 534078.295671
0.77226 0.79370 12.03284 -220530.336584 481495.281796-356100.033376
2.33837 2.35981 16.73117 221314.603199-300247.598203 76128.924928
0.74635 0.81845 21.55573 ************** 343143.457108 234628.815565
2.33837 2.35981 7.33450 -555060.862195 250718.027071 180751.689886
0.77226 0.79370 8.90062 165557.441069 512966.875615**************
2.33837 2.35981 19.86338 268756.582977-438581.025192 388785.824868
0.77226 0.79370 18.29727 -492358.508236****************************
2.33837 2.35981 10.46673 471432.731477 60437.536835 452705.743905
0.77226 3.92592 5.76830 189926.513251-559655.932269-472119.337460
2.32597 5.71286 23.13851 346645.897263 709.195024 -87516.202283
0.77226 3.92592 15.16506 358661.804581 109921.934872 229250.762884
2.33837 5.49203 13.59895 388907.953056 386990.996538-187550.668902
0.77226 3.92592 12.03284 128466.357295 226342.278204 97997.604720
2.33837 5.49203 16.73117 180043.391311 201465.781930 158069.226174
0.75354 3.93742 21.51021 210816.832812 -41847.137510-327525.212476
2.33837 5.49203 7.33450 -441219.204762 324386.483225-152372.921781
0.77226 3.92592 8.90062 -156316.9169891084742.600218 307294.413486
2.33837 5.49203 19.86338 -247442.080466-434883.358976 -40083.826758
0.77226 3.92592 18.29727 -337632.626002 215372.783358 103126.431850
2.33837 5.49203 10.46673 429703.019582-110251.561531-510183.546394
0.77226 7.05814 5.76830 -93311.438161-126799.151111 -89082.616906
2.71143 8.25054 23.52269 **************1040935.294163 563932.192795
0.77226 7.05814 15.16506 -278971.703887-106683.405217 112451.144697
2.33837 8.62425 13.59895 -202255.737961 165555.121057 189871.717920
0.77226 7.05814 12.03284 -774520.693198-397200.141263 276226.347316
2.33837 8.62425 16.73117 23518.419883 383264.157957 193949.230828
0.89262 7.04785 21.58749 -57064.793824 495669.758004 86670.650242
2.33837 8.62425 7.33450 59164.185962 687982.524211-614509.695770
0.77226 7.05814 8.90062 -684063.415435-821883.666750 236326.873830
2.33837 8.62425 19.86338 -222561.496774-492642.792879-682642.625128
0.77226 7.05814 18.29727 -103862.721275-412439.339795-704139.054912
2.33837 8.62425 10.46673 -387253.830913 117581.636782 108813.329693
3.90448 0.79370 5.76830 **************1694540.667564 664153.364585
5.43926 2.25387 23.00276 -345374.653524 97504.540925-131500.858860
3.90448 0.79370 15.16506 673728.895115-252328.661833-108059.848935
5.47059 2.35981 13.59895 -202915.057171 -52001.785177 55619.666503
3.90448 0.79370 12.03284 -548975.778011 809767.964642 578903.997947
5.47059 2.35981 16.73117 -97047.400306-125868.979867 380681.214214
3.91311 0.67250 21.58749 -476508.284447-326430.662873-240430.291981
5.47059 2.35981 7.33450 -114529.618030-155992.679118 915101.788524
3.90448 0.79370 8.90062 54388.195625 25194.747668 241706.475796
5.47059 2.35981 19.86338 143847.650055-473673.567199 75828.685099
3.90448 0.79370 18.29727 -234510.646497 -73865.147442-517868.858481
5.47059 2.35981 10.46673 -531046.344918 538644.164358 346865.867838
3.90448 3.92592 5.76830 287422.335808-931603.8509301102438.903315
6.44684 4.51406 23.56711 -233921.066440 252930.599406-303607.630143
3.90448 3.92592 15.16506 354939.388113 417598.024671 62890.304945
5.47059 5.49203 13.59895 471918.879863 426263.308361 161099.305936
3.90448 3.92592 12.03284 194221.292256 -38070.520523 319549.238164
5.47059 5.49203 16.73117 454373.914426-649674.133951-317279.189342
3.85592 3.86215 21.59211 ******************************************
5.47059 5.49203 7.33450 165963.975202-370229.384391-402998.913523
3.90448 3.92592 8.90062 240256.130769 70137.512762-304151.039531
5.47059 5.49203 19.86338 -357786.223565 139860.986607 -48858.685723
3.90448 3.92592 18.29727 869741.307735-291081.458939 -23141.830895
5.47059 5.49203 10.46673 376539.223238 8873.476626-268073.911600
3.90448 7.05814 5.76830 628856.292049-170184.965161-278867.212718
5.25168 8.63804 23.13502 110963.108711-453294.926868 87138.567963
3.90448 7.05814 15.16506 249915.163197 374132.919410-290504.075108
5.47059 8.62425 13.59895 332264.032933 14869.552652-420985.303972
3.90448 7.05814 12.03284 -47929.747834 332203.447265 447506.757289
5.47059 8.62425 16.73117 229568.841610 97040.552796 52175.228890
2.75017 8.20019 24.73654 -787628.417833 -60762.395243-673649.728867
5.47059 8.62425 7.33450 -493477.699524-581718.314720-301087.238259
3.90448 7.05814 8.90062 -151750.759898-651023.8428321066188.425898
5.47059 8.62425 19.86338 166555.104333 113157.060633 -16633.823419
3.90448 7.05814 18.29727 613733.908313-219786.922432 171526.793145
5.47059 8.62425 10.46673 -103941.551770-284469.501721 17413.266539
7.03670 0.79370 5.76830 543206.877206-238399.320354-546795.595498
8.44548 2.51623 22.99677 493980.186301 122587.0447191389310.681482
7.03670 0.79370 15.16506 166554.896228-143828.630831-169017.827843
8.60281 2.35981 13.59895 36236.837287 133759.805756-342610.440310
7.03670 0.79370 12.03284 47934.978991 2783.761540 6642.195300
8.60281 2.35981 16.73117 301231.453339 347006.131536-455526.699873
7.02842 0.81374 21.50908 775001.124224 154368.077019 54870.054387
8.60281 2.35981 7.33450 -517335.263766 506725.815185 133939.666251
7.03670 0.79370 8.90062 793004.878346 592383.596302 881448.017251
8.60281 2.35981 19.86338 51332.975397-298062.520277 87930.963326
7.03670 0.79370 18.29727 1382624.7877831778397.801272-281951.088513
8.60281 2.35981 10.46673 441941.637483 35991.446230 5341.981847
7.03670 3.92592 5.76830 909257.874485-644537.215777**************
8.70758 5.52286 23.00256 9760.156446 67621.244401-492104.626099
7.03670 3.92592 15.16506 -178137.131641 192104.550511 40699.503109
8.60281 5.49203 13.59895 182585.913620 292000.799064 -3138.001178
7.03670 3.92592 12.03284 271334.615605 -16341.521101 478167.095916
8.60281 5.49203 16.73117 47463.250288 294836.935435 935954.866655
7.04477 3.91750 21.47776 458070.1756501047550.205131-805114.170370
8.60281 5.49203 7.33450 91939.495394-616405.042817-181955.823107
7.03670 3.92592 8.90062 132897.834151 141109.297729 92338.671978
8.60281 5.49203 19.86338 182343.097144 672190.241034 429744.720216
7.03670 3.92592 18.29727 336374.869720-205323.073511 74641.021691
8.60281 5.49203 10.46673 49839.673747 98921.082806 443548.506800
7.03670 7.05814 5.76830 77750.837399 397288.948087 231514.251005
8.52296 8.55238 22.93885 102752.929519-103305.999375-247525.096030
7.03670 7.05814 15.16506 284012.936284-273587.308629-609802.640338
8.60281 8.62425 13.59895 99013.201398-237871.293656-237397.422459
7.03670 7.05814 12.03284 439913.016621 626781.074228 51592.902212
8.60281 8.62425 16.73117 -170914.250431-448346.080328-329342.312766
7.10174 7.10626 21.59218 -19023.409392 1334.063571-361834.728165
8.60281 8.62425 7.33450 -578073.2489421415651.779591-812906.047905
7.03670 7.05814 8.90062 -167809.665526-662175.586853**************
8.60281 8.62425 19.86338 119622.679757-386545.789367 187287.651542
7.03670 7.05814 18.29727 -59050.190228 -89264.498528-317024.929997
8.60281 8.62425 10.46673 -48378.685111************** 341692.108202
3.04636 7.91769 22.88974 -894247.214133**************6127680.358285
-----------------------------------------------------------------------------------
total drift: ****************************6829828.270056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1515: real time 0.1515
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8143.6728: real time 8148.3482
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 2.239 3.577 0.583 6.399
2 2.341 3.244 1.025 6.611
3 3.083 3.292 1.516 7.891
4 2.195 3.238 0.201 5.633
5 2.197 3.176 0.940 6.313
6 2.725 3.607 2.234 8.567
7 5.395 3.486 2.650 11.531
8 5.875 3.469 3.186 12.531
9 8.925 3.717 2.662 15.304
10 2.336 4.494 2.815 9.646
11 3.407 4.150 0.815 8.372
12 2.289 3.685 3.325 9.299
13 13.119 4.567 0.587 18.273
14 2.482 3.378 1.726 7.586
15 3.366 3.397 1.953 8.716
16 2.299 3.323 0.408 6.030
17 2.173 3.402 1.072 6.647
18 7.316 3.429 2.528 13.273
19 3.028 3.448 3.222 9.698
20 9.508 3.526 3.354 16.389
21 4.206 3.303 2.191 9.701
22 6.543 3.665 3.328 13.536
23 6.129 4.431 1.777 12.337
24 9.005 3.650 3.166 15.821
25 3.288 3.566 0.228 7.083
26 3.676 7.751 5.553 16.981
27 7.297 3.838 3.932 15.067
28 1.730 3.342 0.185 5.257
29 2.223 3.169 1.268 6.660
30 2.988 3.507 2.756 9.251
31 5.161 3.351 2.362 10.874
32 3.042 3.992 4.062 11.096
33 7.237 3.413 2.915 13.565
34 2.491 4.082 1.538 8.111
35 5.704 4.019 0.792 10.515
36 7.306 3.459 3.471 14.235
37 6.968 3.712 0.608 11.288
38 2.556 3.428 2.935 8.919
39 3.028 3.797 1.324 8.149
40 1.898 3.172 0.129 5.200
41 4.722 3.231 1.043 8.996
42 8.654 3.715 1.683 14.052
43 4.636 3.527 2.010 10.172
44 7.062 3.579 3.658 14.299
45 5.636 3.527 2.808 11.971
46 2.220 3.690 3.054 8.964
47 3.011 3.450 2.632 9.093
48 3.784 3.620 3.334 10.738
49 2.812 3.588 1.617 8.018
50 2.472 3.791 2.205 8.468
51 3.108 3.615 1.278 8.001
52 1.677 3.640 0.125 5.442
53 2.146 3.179 0.936 6.260
54 2.484 4.119 1.918 8.520
55 3.927 4.281 2.292 10.500
56 10.100 3.898 3.150 17.147
57 3.356 3.329 2.418 9.103
58 2.401 3.949 4.227 10.577
59 3.180 6.192 1.754 11.125
60 2.444 3.492 3.056 8.992
61 9.806 4.235 0.583 14.624
62 2.500 3.372 2.025 7.897
63 3.738 3.278 1.349 8.365
64 2.403 3.200 0.230 5.834
65 2.880 3.478 1.163 7.521
66 3.041 3.835 2.119 8.994
67 3.108 5.195 2.233 10.536
68 14.145 4.026 2.857 21.028
69 6.488 3.422 2.026 11.935
70 2.669 4.176 3.269 10.114
71 2.324 4.469 1.236 8.029
72 12.073 3.567 3.768 19.408
73 3.743 3.503 0.233 7.480
74 3.965 3.356 2.112 9.433
75 3.297 3.571 1.657 8.525
76 3.597 3.152 0.156 6.905
77 2.336 3.220 1.343 6.899
78 2.891 3.733 1.758 8.382
79 2.444 3.533 2.004 7.980
80 2.532 3.762 3.507 9.801
81 13.732 4.368 4.001 22.101
82 2.426 3.787 2.711 8.924
83 15.040 3.441 0.993 19.473
84 5.370 3.824 3.266 12.459
85 17.678 5.045 0.724 23.448
86 2.210 3.462 2.832 8.504
87 2.927 3.732 1.435 8.094
88 2.566 3.697 0.191 6.454
89 2.083 3.186 0.851 6.120
90 5.388 3.627 2.079 11.095
91 3.698 3.755 3.276 10.730
92 3.686 4.314 3.953 11.952
93 7.021 3.294 1.952 12.267
94 2.391 3.977 1.123 7.491
95 3.040 4.039 2.901 9.980
96 12.468 3.695 3.081 19.244
97 4.506 3.360 0.244 8.110
98 2.404 3.568 0.620 6.592
99 4.248 3.369 1.132 8.750
100 3.603 3.320 0.316 7.239
101 2.261 3.296 1.164 6.721
102 5.868 3.479 2.483 11.829
103 2.363 3.289 1.746 7.397
104 3.609 6.193 4.385 14.187
105 8.772 4.514 1.835 15.121
106 3.865 3.914 1.741 9.520
107 3.785 3.969 2.234 9.988
108 7.215 3.575 3.742 14.532
109 1.085 2.663 9.780 13.527
--------------------------------------------------
tot 503.90 407.50 228.94 1140.33
total amount of memory used by VASP MPI-rank0 436001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22848. 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): 8223.673
User time (sec): 7060.279
System time (sec): 1163.394
Elapsed time (sec): 8245.559
Maximum memory used (kb): 908796.
Average memory used (kb): 0.
Minor page faults: 1111263
Major page faults: 0
Voluntary context switches: 105283