vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.28 00:22:08
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Mo_sv 02Feb2006
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE Mo_sv 02Feb2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.72 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 7.861 3.559 0.65E-04 0.14E-03 0.33E-07
0 8 7.861 20.730 0.74E-04 0.15E-03 0.30E-07
1 8 7.861 3.279 0.66E-04 0.55E-04 0.41E-07
1 8 7.861 4.693 0.27E-03 0.19E-03 0.35E-06
2 7 7.861 67.616 0.24E-03 0.54E-03 0.98E-07
2 7 7.861 62.420 0.24E-03 0.53E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 7.86, 15.87] = [ 17.31, 70.56] Ry
Optimized for a Real-space Cutoff 1.57 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 6 7.861 5.880 0.76E-04 0.23E-03 0.84E-07
2 6 7.861 7.804 0.81E-04 0.48E-03 0.11E-06
0 7 7.861 20.557 0.54E-04 0.19E-03 0.35E-07
0 7 7.861 9.400 0.71E-04 0.24E-03 0.45E-07
1 7 7.861 94.178 0.32E-03 0.49E-03 0.11E-06
1 7 7.861 56.401 0.31E-03 0.47E-03 0.11E-06
PAW_PBE Mo_sv 02Feb2006 :
energy of atom 1 EATOM=-1862.2866
kinetic energy error for atom= 0.1354 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0452 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.084 0.200- 104 2.71 32 2.71 80 2.71 8 2.71
2 0.256 0.258 0.798- 55 2.41 19 2.67 7 2.68 43 2.69 38 3.01 10 3.10
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 0.082 0.085 0.750- 2 2.68 98 2.68 82 2.82 106 2.82 10 2.82 34 2.82 74 2.83
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 2.78 19 2.80 7 2.82 43 2.97
2 3.10
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 0.263 0.633 0.806- 26 2.17 31 2.41 55 2.94 67 3.03 109 3.06 86 3.07 19 3.08
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 0.083 0.424 0.748- 86 2.59 2 2.67 74 2.68 22 2.73 94 2.74 10 2.80 82 2.81 31 3.07
55 3.08 14 3.08 91 3.11
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 19 2.73 31 2.75 55 2.87
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 0.321 0.846 0.829- 67 1.23 109 1.27 14 2.17 62 2.18
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 0.102 0.750 0.753- 14 2.41 86 2.55 98 2.70 22 2.75 34 2.77 94 2.96 106 2.97 19 3.07
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 2.77 31 2.77 7 2.82
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 0.574 0.228 0.801- 43 2.55 79 2.59 55 2.70 50 2.72 91 2.81 2 3.01 74 3.04 62 3.07
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 0.065 0.753- 62 2.41 38 2.55 2 2.69 70 2.76 34 2.77 46 2.96 10 2.97 79 3.08
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 79 2.74 55 2.84 91 2.85 43 2.96
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 0.663 0.503 0.806- 91 1.95 38 2.72 86 2.73 55 2.97 103 2.97 74 3.09
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 0.410 0.752- 2 2.41 38 2.70 10 2.78 46 2.84 22 2.87 58 2.93 14 2.94 50 2.97
19 3.08
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 2.88 55 2.93 103 2.93
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 0.534 0.904 0.805- 26 2.18 43 2.41 103 2.94 67 3.05 109 3.06 38 3.07 79 3.08
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 0.241 0.924 0.851- 109 0.29 26 1.23 14 3.03 62 3.05
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 79 2.74 43 2.76 103 2.87
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 0.895 0.272 0.797- 91 2.30 79 2.68 19 2.68 7 2.83 38 3.04 86 3.04 50 3.09 82 3.10
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 0.743 0.084 0.748- 38 2.59 98 2.67 74 2.68 70 2.74 46 2.74 106 2.80 82 2.80 43 3.08
103 3.08 62 3.08 91 3.11
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 79 2.80 19 2.81 91 2.81 7 2.82
74 3.10
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 0.939 0.592 0.801- 31 2.55 19 2.59 103 2.70 50 2.73 91 2.81 98 3.01 74 3.04 14 3.07
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 0.752 0.415 0.752- 50 1.95 74 2.30 38 2.81 86 2.81 82 2.81 46 2.85 94 2.85 58 2.88
79 3.11 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 19 2.74 103 2.84 91 2.85 31 2.96
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 0.908 0.911 0.798- 103 2.41 79 2.67 7 2.68 31 2.70 86 3.01 106 3.11
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 0.757 0.757 0.752- 98 2.41 86 2.70 106 2.78 94 2.84 70 2.87 58 2.93 62 2.94 50 2.97
79 3.08
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 2.78 79 2.80 7 2.82 31 2.97
98 3.11
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 0.230 0.937 0.842- 67 0.29 26 1.27 14 3.06 62 3.06
-----------------------------------------------------------------------------
| |
| 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
0.255569590 0.257881900 0.797573540
0.082184990 0.084466330 0.526687010
0.248851660 0.251133000 0.472295590
0.082184990 0.084466330 0.417904180
0.248851660 0.251133000 0.581078420
0.081868050 0.084527490 0.750417450
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
0.262849970 0.633424960 0.805624700
0.082184990 0.417799670 0.526687010
0.248851660 0.584466330 0.472295590
0.082184990 0.417799670 0.417904180
0.248851660 0.584466330 0.581078420
0.082778030 0.424112050 0.747689420
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
0.320724000 0.845824240 0.828690270
0.082184990 0.751133000 0.526687010
0.248851660 0.917799670 0.472295590
0.082184990 0.751133000 0.417904180
0.248851660 0.917799670 0.581078420
0.101831810 0.749770610 0.752591770
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
0.574267940 0.227893920 0.801119700
0.415518330 0.084466330 0.526687010
0.582184990 0.251133000 0.472295590
0.415518330 0.084466330 0.417904180
0.582184990 0.251133000 0.581078420
0.416494310 0.064706760 0.752625960
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
0.663034190 0.503424100 0.805883430
0.415518330 0.417799670 0.526687010
0.582184990 0.584466330 0.472295590
0.415518330 0.417799670 0.417904180
0.582184990 0.584466330 0.581078420
0.409552540 0.409690060 0.752389140
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
0.533615290 0.904156070 0.805407590
0.415518330 0.751133000 0.526687010
0.582184990 0.917799670 0.472295590
0.415518330 0.751133000 0.417904180
0.582184990 0.917799670 0.581078420
0.240605100 0.924061840 0.850873940
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
0.894661830 0.271690970 0.797098910
0.748851660 0.084466330 0.526687010
0.915518330 0.251133000 0.472295590
0.748851660 0.084466330 0.417904180
0.915518330 0.251133000 0.581078420
0.743273240 0.084215900 0.747614910
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
0.938667860 0.592389630 0.801107550
0.748851660 0.417799670 0.526687010
0.915518330 0.584466330 0.472295590
0.748851660 0.417799670 0.417904180
0.915518330 0.584466330 0.581078420
0.751910850 0.414678520 0.751903570
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
0.908187460 0.911159390 0.797655880
0.748851660 0.751133000 0.526687010
0.915518330 0.917799670 0.472295590
0.748851660 0.751133000 0.417904180
0.915518330 0.917799670 0.581078420
0.757309560 0.757020920 0.752379280
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
0.230092370 0.936727530 0.842379930
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
0.25556959 0.25788190 0.79757354
0.08218499 0.08446633 0.52668701
0.24885166 0.25113300 0.47229559
0.08218499 0.08446633 0.41790418
0.24885166 0.25113300 0.58107842
0.08186805 0.08452749 0.75041745
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
0.26284997 0.63342496 0.80562470
0.08218499 0.41779967 0.52668701
0.24885166 0.58446633 0.47229559
0.08218499 0.41779967 0.41790418
0.24885166 0.58446633 0.58107842
0.08277803 0.42411205 0.74768942
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
0.32072400 0.84582424 0.82869027
0.08218499 0.75113300 0.52668701
0.24885166 0.91779967 0.47229559
0.08218499 0.75113300 0.41790418
0.24885166 0.91779967 0.58107842
0.10183181 0.74977061 0.75259177
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
0.57426794 0.22789392 0.80111970
0.41551833 0.08446633 0.52668701
0.58218499 0.25113300 0.47229559
0.41551833 0.08446633 0.41790418
0.58218499 0.25113300 0.58107842
0.41649431 0.06470676 0.75262596
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
0.66303419 0.50342410 0.80588343
0.41551833 0.41779967 0.52668701
0.58218499 0.58446633 0.47229559
0.41551833 0.41779967 0.41790418
0.58218499 0.58446633 0.58107842
0.40955254 0.40969006 0.75238914
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
0.53361529 0.90415607 0.80540759
0.41551833 0.75113300 0.52668701
0.58218499 0.91779967 0.47229559
0.41551833 0.75113300 0.41790418
0.58218499 0.91779967 0.58107842
0.24060510 0.92406184 0.85087394
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
0.89466183 0.27169097 0.79709891
0.74885166 0.08446633 0.52668701
0.91551833 0.25113300 0.47229559
0.74885166 0.08446633 0.41790418
0.91551833 0.25113300 0.58107842
0.74327324 0.08421590 0.74761491
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
0.93866786 0.59238963 0.80110755
0.74885166 0.41779967 0.52668701
0.91551833 0.58446633 0.47229559
0.74885166 0.41779967 0.41790418
0.91551833 0.58446633 0.58107842
0.75191085 0.41467852 0.75190357
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
0.90818746 0.91115939 0.79765588
0.74885166 0.75113300 0.52668701
0.91551833 0.91779967 0.47229559
0.74885166 0.75113300 0.41790418
0.91551833 0.91779967 0.58107842
0.75730956 0.75702092 0.75237928
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
0.23009237 0.93672753 0.84237993
position of ions in cartesian coordinates (Angst):
0.77226441 0.79370138 5.76829885
2.40150054 2.42322853 22.96477421
0.77226441 0.79370138 15.16505709
2.33837444 2.35981142 13.59894861
0.77226441 0.79370138 12.03284043
2.33837444 2.35981142 16.73116527
0.76928623 0.79427608 21.60699476
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
2.46991180 5.95207898 23.19659367
0.77226441 3.92592145 15.16505709
2.33837444 5.49203138 13.59894861
0.77226441 3.92592145 12.03284043
2.33837444 5.49203138 16.73116527
0.77783700 3.98523674 21.52844578
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
3.01373438 7.94792280 23.86072755
0.77226441 7.05814142 15.16505709
2.33837444 8.62425145 13.59894861
0.77226441 7.05814142 12.03284043
2.33837444 8.62425145 16.73116527
0.95687890 7.04533950 21.66960061
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
5.39620058 2.14144168 23.06687986
3.90448447 0.79370138 15.16505709
5.47059441 2.35981142 13.59894861
3.90448447 0.79370138 12.03284043
5.47059441 2.35981142 16.73116527
3.91365542 0.60802742 21.67058505
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
6.23030685 4.73050510 23.20404337
3.90448447 3.92592145 15.16505709
5.47059441 5.49203138 13.59894861
3.90448447 3.92592145 12.03284043
5.47059441 5.49203138 16.73116527
3.84842597 3.84971820 21.66376622
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
5.01420145 8.49604718 23.19034236
3.90448447 7.05814142 15.16505709
5.47059441 8.62425145 13.59894861
3.90448447 7.05814142 12.03284043
5.47059441 8.62425145 16.73116527
2.26088432 8.68309493 24.49946862
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
8.40683303 2.55298767 22.95110805
7.03670444 0.79370138 15.16505709
8.60281447 2.35981142 13.59894861
7.03670444 0.79370138 12.03284043
8.60281447 2.35981142 16.73116527
6.98428592 0.79134818 21.52630039
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
8.82034273 5.56648394 23.06653002
7.03670444 3.92592145 15.16505709
8.60281447 5.49203138 13.59894861
7.03670444 3.92592145 12.03284043
8.60281447 5.49203138 16.73116527
7.06545061 3.89659306 21.64978506
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
8.53392878 8.56185499 22.96714505
7.03670444 7.05814142 15.16505709
8.60281447 8.62425145 13.59894861
7.03670444 7.05814142 12.03284043
8.60281447 8.62425145 16.73116527
7.11618045 7.11346820 21.66348232
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
2.16209977 8.80211011 24.25489804
--------------------------------------------------------------------------------------------------------
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 436002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22849. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0000
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 635 (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 0.0345: real time 0.0345
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4560: real time 0.4559
SETDIJ: cpu time 0.1374: real time 0.1374
EDDAV: cpu time 133.6882: real time 133.7688
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 134.2879: real time 134.3684
eigenvalue-minimisations : 9176
total energy-change (2. order) : 0.1912612E+05 (-0.7107089E+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 = 471255.33413235
-Hartree energ DENC = -659396.54315113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.81453972
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.00341145
eigenvalues EBANDS = -13565.03264355
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19126.11699251 eV
energy without entropy = 19126.11358106 energy(sigma->0) = 19126.11585536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 113.9972: real time 114.0630
DOS: cpu time 0.0050: real time 0.0050
--------------------------------------------
LOOP: cpu time 114.0026: real time 114.0684
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.1392601E+05 (-0.1339307E+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 = 471255.33413235
-Hartree energ DENC = -659396.54315113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.81453972
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.04619128
eigenvalues EBANDS = -27491.08617584
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5200.10624005 eV
energy without entropy = 5200.06004877 energy(sigma->0) = 5200.09084296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 139.0385: real time 139.1244
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 139.0423: real time 139.1282
eigenvalue-minimisations : 10084
total energy-change (2. order) :-0.7749024E+03 (-0.7327601E+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 = 471255.33413235
-Hartree energ DENC = -659396.54315113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.81453972
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.21408822
eigenvalues EBANDS = -28265.72831123
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4425.20382516 eV
energy without entropy = 4425.41791338 energy(sigma->0) = 4425.27518790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 135.3035: real time 135.3754
DOS: cpu time 0.0044: real time 0.0044
--------------------------------------------
LOOP: cpu time 135.3084: real time 135.3803
eigenvalue-minimisations : 9176
total energy-change (2. order) :-0.3790129E+02 (-0.3630311E+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 = 471255.33413235
-Hartree energ DENC = -659396.54315113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.81453972
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.27102920
eigenvalues EBANDS = -28303.57266080
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4387.30253461 eV
energy without entropy = 4387.57356382 energy(sigma->0) = 4387.39287768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 143.9129: real time 143.9681
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6596: real time 0.6689
MIXING: cpu time 0.0088: real time 0.0088
--------------------------------------------
LOOP: cpu time 144.5863: real time 144.6507
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.2383748E+01 (-0.2339289E+01)
number of electron 1526.0002681 magnetization
augmentation part 260.3006141 magnetization
Broyden mixing:
rms(total) = 0.31207E+03 rms(broyden)= 0.31207E+03
rms(prec ) = 0.31209E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -659396.54315113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7286.81453972
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.27057920
eigenvalues EBANDS = -28305.95685913
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4384.91878628 eV
energy without entropy = 4385.18936548 energy(sigma->0) = 4385.00897935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1984: real time 0.1983
SETDIJ: cpu time 0.0826: real time 0.0825
EDDAV: cpu time 151.1386: real time 151.1862
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6953: real time 0.7030
MIXING: cpu time 0.0100: real time 0.0100
--------------------------------------------
LOOP: cpu time 152.1312: real time 152.1865
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.2889665E+03 (-0.2141453E+03)
number of electron 1526.0004877 magnetization
augmentation part 276.1016997 magnetization
Broyden mixing:
rms(total) = 0.15767E+03 rms(broyden)= 0.15767E+03
rms(prec ) = 0.15962E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
1.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661152.19121124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7217.26060795
PAW double counting = 6638709.88200939 -6637017.28693825
entropy T*S EENTRO = -0.11758669
eigenvalues EBANDS = -26503.40069916
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4095.95232490 eV
energy without entropy = 4096.06991159 energy(sigma->0) = 4095.99152047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1951: real time 0.1950
SETDIJ: cpu time 0.0768: real time 0.0768
EDDAV: cpu time 154.5715: real time 154.6256
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5980: real time 0.6067
MIXING: cpu time 0.0103: real time 0.0103
--------------------------------------------
LOOP: cpu time 155.4560: real time 155.5187
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.7041815E+05 (-0.7792983E+05)
number of electron 1526.0005256 magnetization
augmentation part 291.6377512 magnetization
Broyden mixing:
rms(total) = 0.19719E+03 rms(broyden)= 0.19718E+03
rms(prec ) = 0.22748E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.8902 0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -633369.88493037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7220.83627511
PAW double counting = 24526146.42055180-24524489.67423647
entropy T*S EENTRO = -0.01507190
eigenvalues EBANDS = -124671.68494302
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66322.19621196 eV
energy without entropy = -66322.18114006 energy(sigma->0) = -66322.19118799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1974: real time 0.1974
SETDIJ: cpu time 0.0831: real time 0.0831
EDDAV: cpu time 148.5499: real time 148.6180
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.7145: real time 0.7226
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 149.5677: real time 149.6438
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.3817392E+05 (-0.3661929E+04)
number of electron 1526.0006848 magnetization
augmentation part 309.2933906 magnetization
Broyden mixing:
rms(total) = 0.20311E+03 rms(broyden)= 0.20311E+03
rms(prec ) = 0.22788E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.8872 0.0583 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -636539.94046113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7174.93704260
PAW double counting = 25699647.84858206-25698075.25454157
entropy T*S EENTRO = -0.01446840
eigenvalues EBANDS = -83197.65579701
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28148.27350056 eV
energy without entropy = -28148.25903216 energy(sigma->0) = -28148.26867776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2045: real time 0.2045
SETDIJ: cpu time 0.0794: real time 0.0794
EDDAV: cpu time 155.9516: real time 156.0006
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6448: real time 0.6580
MIXING: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 156.8996: real time 156.9618
eigenvalue-minimisations : 10232
total energy-change (2. order) : 0.2066752E+04 (-0.8812017E+03)
number of electron 1526.0006610 magnetization
augmentation part 307.6133786 magnetization
Broyden mixing:
rms(total) = 0.18128E+03 rms(broyden)= 0.18128E+03
rms(prec ) = 0.20695E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
1.9069 0.2365 0.2061 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -638608.68634415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.61729299
PAW double counting = 25459286.47885364-25457709.38033539
entropy T*S EENTRO = 0.01110903
eigenvalues EBANDS = -79068.36843968
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26081.52172067 eV
energy without entropy = -26081.53282969 energy(sigma->0) = -26081.52542368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2019: real time 0.2019
SETDIJ: cpu time 0.0830: real time 0.0830
EDDAV: cpu time 148.3390: real time 148.3931
DOS: cpu time 0.0058: real time 0.0058
CHARGE: cpu time 0.6357: real time 0.6475
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 149.2780: real time 149.3439
eigenvalue-minimisations : 9800
total energy-change (2. order) : 0.1572883E+05 (-0.5914237E+03)
number of electron 1526.0006755 magnetization
augmentation part 308.7472796 magnetization
Broyden mixing:
rms(total) = 0.12113E+03 rms(broyden)= 0.12113E+03
rms(prec ) = 0.14592E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
1.9745 0.4682 0.2939 0.2939 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -643640.52083253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7207.24211446
PAW double counting = 26195026.86022139-26193353.61949353
entropy T*S EENTRO = -0.01567590
eigenvalues EBANDS = -58434.44074659
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10352.68826980 eV
energy without entropy = -10352.67259391 energy(sigma->0) = -10352.68304450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.1955: real time 0.1955
SETDIJ: cpu time 0.0753: real time 0.0753
EDDAV: cpu time 165.9749: real time 166.0294
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6503: real time 0.6601
MIXING: cpu time 0.0119: real time 0.0119
--------------------------------------------
LOOP: cpu time 166.9126: real time 166.9770
eigenvalue-minimisations : 11960
total energy-change (2. order) : 0.1597105E+05 (-0.8170281E+04)
number of electron 1526.0005308 magnetization
augmentation part 295.3976850 magnetization
Broyden mixing:
rms(total) = 0.27626E+02 rms(broyden)= 0.27589E+02
rms(prec ) = 0.32320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.1814 0.9847 0.2936 0.2936 0.3342 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657556.51774218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7226.09487587
PAW double counting = 27270253.81580524-27268485.35440724
entropy T*S EENTRO = 0.01050158
eigenvalues EBANDS = -28661.49679530
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5618.35838086 eV
energy without entropy = 5618.34787928 energy(sigma->0) = 5618.35488033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2054: real time 0.2054
SETDIJ: cpu time 0.0801: real time 0.0801
EDDAV: cpu time 155.7841: real time 155.8468
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.6590: real time 0.6685
MIXING: cpu time 0.0145: real time 0.0145
--------------------------------------------
LOOP: cpu time 156.7482: real time 156.8204
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.6214998E+04 (-0.9388137E+04)
number of electron 1526.0005296 magnetization
augmentation part 270.4581699 magnetization
Broyden mixing:
rms(total) = 0.90374E+02 rms(broyden)= 0.90373E+02
rms(prec ) = 0.10841E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
2.2261 1.1564 0.2908 0.2908 0.2615 0.2615 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -664307.01689631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7245.36970217
PAW double counting = 29781305.67139213-29779579.00797750
entropy T*S EENTRO = -0.01784749
eigenvalues EBANDS = -28103.44447592
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -596.63996004 eV
energy without entropy = -596.62211255 energy(sigma->0) = -596.63401087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2100: real time 0.2100
SETDIJ: cpu time 0.0883: real time 0.0883
EDDAV: cpu time 138.7355: real time 138.7884
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.8516: real time 0.8602
MIXING: cpu time 0.0134: real time 0.0134
--------------------------------------------
LOOP: cpu time 139.9044: real time 139.9658
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.3400942E+03 (-0.8603109E+03)
number of electron 1526.0004963 magnetization
augmentation part 273.3492293 magnetization
Broyden mixing:
rms(total) = 0.10328E+03 rms(broyden)= 0.10328E+03
rms(prec ) = 0.12123E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6083
2.2656 1.1459 0.2868 0.2868 0.3064 0.2325 0.1713 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -664559.18143120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7242.96652436
PAW double counting = 30088000.78405682-30086271.29460030
entropy T*S EENTRO = 0.07571123
eigenvalues EBANDS = -27511.70220233
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.54579853 eV
energy without entropy = -256.62150976 energy(sigma->0) = -256.57103561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1970: real time 0.1969
SETDIJ: cpu time 0.0769: real time 0.0769
EDDAV: cpu time 144.6028: real time 144.6832
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.6693: real time 0.6773
MIXING: cpu time 0.0144: real time 0.0144
--------------------------------------------
LOOP: cpu time 145.5667: real time 145.6552
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3083998E+03 (-0.8951426E+02)
number of electron 1526.0005529 magnetization
augmentation part 274.3664634 magnetization
Broyden mixing:
rms(total) = 0.11341E+03 rms(broyden)= 0.11341E+03
rms(prec ) = 0.13221E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
2.2673 1.1561 0.2875 0.2875 0.3057 0.2317 0.1752 0.1752 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -663500.29556149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7244.28123503
PAW double counting = 30197583.10223543-30195849.43635475
entropy T*S EENTRO = 0.10330435
eigenvalues EBANDS = -28884.50662764
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564.94562616 eV
energy without entropy = -565.04893051 energy(sigma->0) = -564.98006094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.3069: real time 0.3068
SETDIJ: cpu time 0.1999: real time 0.1999
EDDAV: cpu time 142.2281: real time 142.2763
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6930: real time 0.7010
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 143.4501: real time 143.5061
eigenvalue-minimisations : 8864
total energy-change (2. order) :-0.9166782E+03 (-0.3709139E+02)
number of electron 1526.0006129 magnetization
augmentation part 278.0536627 magnetization
Broyden mixing:
rms(total) = 0.12633E+03 rms(broyden)= 0.12633E+03
rms(prec ) = 0.14640E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
2.2654 1.1100 0.2980 0.2980 0.3058 0.3058 0.2848 0.2848 0.2144 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661895.31086347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7242.18522638
PAW double counting = 30163663.50096535-30161939.48818585
entropy T*S EENTRO = -0.13610382
eigenvalues EBANDS = -31394.18099107
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1481.62380959 eV
energy without entropy = -1481.48770577 energy(sigma->0) = -1481.57844165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.3337: real time 0.3336
SETDIJ: cpu time 0.0723: real time 0.0723
EDDAV: cpu time 146.9304: real time 146.9782
DOS: cpu time 0.0220: real time 0.0220
CHARGE: cpu time 0.7184: real time 0.7202
MIXING: cpu time 0.0161: real time 0.0161
--------------------------------------------
LOOP: cpu time 148.0934: real time 148.1429
eigenvalue-minimisations : 9360
total energy-change (2. order) : 0.2473241E+04 (-0.1236321E+03)
number of electron 1526.0005326 magnetization
augmentation part 286.4829705 magnetization
Broyden mixing:
rms(total) = 0.83417E+02 rms(broyden)= 0.83416E+02
rms(prec ) = 0.10083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5680
2.2848 1.0410 0.4586 0.4586 0.2975 0.2975 0.3456 0.3456 0.3679 0.2259
0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661054.46414553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.58261688
PAW double counting = 30448059.54288117-30446332.75933903
entropy T*S EENTRO = -0.01227700
eigenvalues EBANDS = -29759.07866180
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.61721758 eV
energy without entropy = 991.62949458 energy(sigma->0) = 991.62130992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2001: real time 0.2001
SETDIJ: cpu time 0.0755: real time 0.0755
EDDAV: cpu time 154.9611: real time 155.0338
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.8462: real time 0.8545
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 156.1061: real time 156.1871
eigenvalue-minimisations : 9828
total energy-change (2. order) : 0.2357804E+04 (-0.4700034E+03)
number of electron 1526.0004377 magnetization
augmentation part 280.1394788 magnetization
Broyden mixing:
rms(total) = 0.28998E+02 rms(broyden)= 0.28996E+02
rms(prec ) = 0.40613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
2.2340 1.1658 0.4914 0.4914 0.2978 0.2978 0.4483 0.4483 0.3736 0.3736
0.2229 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661743.88121890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7251.88274668
PAW double counting = 30904460.48187310-30902686.12884559
entropy T*S EENTRO = -0.01638477
eigenvalues EBANDS = -26774.72269472
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3349.42161869 eV
energy without entropy = 3349.43800347 energy(sigma->0) = 3349.42708029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.1817: real time 0.1817
SETDIJ: cpu time 0.0736: real time 0.0736
EDDAV: cpu time 148.2011: real time 148.2693
DOS: cpu time 0.0085: real time 0.0085
CHARGE: cpu time 0.6565: real time 0.6661
MIXING: cpu time 0.0194: real time 0.0194
--------------------------------------------
LOOP: cpu time 149.1413: real time 149.2191
eigenvalue-minimisations : 9460
total energy-change (2. order) : 0.7916598E+03 (-0.4661042E+03)
number of electron 1526.0003895 magnetization
augmentation part 269.5571344 magnetization
Broyden mixing:
rms(total) = 0.26073E+02 rms(broyden)= 0.26070E+02
rms(prec ) = 0.29365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
2.2340 1.1477 0.4823 0.4823 0.2981 0.2981 0.5114 0.5114 0.3785 0.3785
0.2948 0.2248 0.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660717.00048090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.37703926
PAW double counting = 30641139.12094373-30639324.58824918
entropy T*S EENTRO = 0.01707983
eigenvalues EBANDS = -27058.65101866
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4141.08145698 eV
energy without entropy = 4141.06437715 energy(sigma->0) = 4141.07576370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2038: real time 0.2037
SETDIJ: cpu time 0.0841: real time 0.0841
EDDAV: cpu time 155.6077: real time 155.6737
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 0.8214: real time 0.8295
MIXING: cpu time 0.0160: real time 0.0160
--------------------------------------------
LOOP: cpu time 156.7397: real time 156.8138
eigenvalue-minimisations : 10136
total energy-change (2. order) :-0.6881313E+03 (-0.5754619E+03)
number of electron 1526.0006412 magnetization
augmentation part 283.8819553 magnetization
Broyden mixing:
rms(total) = 0.30241E+02 rms(broyden)= 0.30239E+02
rms(prec ) = 0.45612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
2.2212 1.1190 0.4798 0.4798 0.2981 0.2981 0.5194 0.5194 0.3730 0.3730
0.2928 0.2252 0.1252 0.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658787.65969749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7244.89220729
PAW double counting = 30633601.81280519-30631815.91231388
entropy T*S EENTRO = -0.00766907
eigenvalues EBANDS = -29631.98127413
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3452.95020080 eV
energy without entropy = 3452.95786987 energy(sigma->0) = 3452.95275716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.1939: real time 0.1939
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 143.3145: real time 143.3661
DOS: cpu time 0.0099: real time 0.0099
CHARGE: cpu time 0.6846: real time 0.6938
MIXING: cpu time 0.0224: real time 0.0224
--------------------------------------------
LOOP: cpu time 144.3137: real time 144.3746
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.5900886E+02 (-0.1779120E+03)
number of electron 1526.0004970 magnetization
augmentation part 288.8684182 magnetization
Broyden mixing:
rms(total) = 0.32592E+02 rms(broyden)= 0.32591E+02
rms(prec ) = 0.49346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5066
2.2404 0.9557 0.4790 0.4790 0.6754 0.2981 0.2981 0.3783 0.3783 0.4087
0.2925 0.2925 0.2235 0.1243 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658890.36045892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7244.89217612
PAW double counting = 30606986.11738382-30605201.04881458
entropy T*S EENTRO = -0.00244921
eigenvalues EBANDS = -29587.46263685
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3393.94134328 eV
energy without entropy = 3393.94379249 energy(sigma->0) = 3393.94215968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2660: real time 0.2660
SETDIJ: cpu time 0.0802: real time 0.0802
EDDAV: cpu time 144.0216: real time 144.0655
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.7688: real time 0.7767
MIXING: cpu time 0.0216: real time 0.0216
--------------------------------------------
LOOP: cpu time 145.1632: real time 145.2149
eigenvalue-minimisations : 9192
total energy-change (2. order) : 0.1647447E+02 (-0.1393756E+02)
number of electron 1526.0004538 magnetization
augmentation part 290.3777951 magnetization
Broyden mixing:
rms(total) = 0.32800E+02 rms(broyden)= 0.32800E+02
rms(prec ) = 0.49410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
2.2336 1.0204 0.4792 0.4792 0.5254 0.5254 0.2981 0.2981 0.3773 0.3773
0.2708 0.2251 0.2070 0.2070 0.1243 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658672.85593770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7242.19165221
PAW double counting = 30665585.17093829-30663810.28583086
entropy T*S EENTRO = 0.05135758
eigenvalues EBANDS = -29775.66250468
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3410.41581775 eV
energy without entropy = 3410.36446017 energy(sigma->0) = 3410.39869856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.1871: real time 0.1870
SETDIJ: cpu time 0.0800: real time 0.0800
EDDAV: cpu time 142.6632: real time 142.7218
DOS: cpu time 0.0108: real time 0.0108
CHARGE: cpu time 0.7078: real time 0.7164
MIXING: cpu time 0.0227: real time 0.0227
--------------------------------------------
LOOP: cpu time 143.6721: real time 143.7392
eigenvalue-minimisations : 8952
total energy-change (2. order) : 0.1180352E+02 (-0.1857414E+01)
number of electron 1526.0004883 magnetization
augmentation part 290.8269195 magnetization
Broyden mixing:
rms(total) = 0.33104E+02 rms(broyden)= 0.33104E+02
rms(prec ) = 0.49860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4761
2.2324 1.0434 0.4782 0.4782 0.5148 0.5148 0.2980 0.2980 0.3782 0.3782
0.2344 0.2686 0.2686 0.2232 0.1243 0.1806 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658538.01811698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.49846834
PAW double counting = 30609366.10267930-30607599.66747858
entropy T*S EENTRO = 0.02068027
eigenvalues EBANDS = -29887.52303963
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3422.21933562 eV
energy without entropy = 3422.19865535 energy(sigma->0) = 3422.21244220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4602: real time 0.4601
SETDIJ: cpu time 0.0777: real time 0.0777
EDDAV: cpu time 148.1403: real time 148.2005
DOS: cpu time 0.0072: real time 0.0072
CHARGE: cpu time 0.8328: real time 0.8418
MIXING: cpu time 0.0236: real time 0.0236
--------------------------------------------
LOOP: cpu time 149.5424: real time 149.6115
eigenvalue-minimisations : 9248
total energy-change (2. order) :-0.3148436E+01 (-0.1835962E+00)
number of electron 1526.0004957 magnetization
augmentation part 291.0596567 magnetization
Broyden mixing:
rms(total) = 0.33159E+02 rms(broyden)= 0.33159E+02
rms(prec ) = 0.49895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
2.2331 1.0702 0.4724 0.4724 0.3831 0.5639 0.4892 0.2982 0.2982 0.2809
0.2809 0.3784 0.3784 0.2950 0.2950 0.2830 0.2242 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658514.54988978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.18958815
PAW double counting = 30597330.70949689-30595565.32669613
entropy T*S EENTRO = 0.03579400
eigenvalues EBANDS = -29912.79353626
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3419.07089977 eV
energy without entropy = 3419.03510577 energy(sigma->0) = 3419.05896843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2004: real time 0.2004
SETDIJ: cpu time 0.0718: real time 0.0719
EDDAV: cpu time 142.0448: real time 142.1222
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6438: real time 0.6517
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 142.9917: real time 143.0770
eigenvalue-minimisations : 8688
total energy-change (2. order) :-0.3390262E+02 (-0.2728614E+00)
number of electron 1526.0004917 magnetization
augmentation part 291.3276093 magnetization
Broyden mixing:
rms(total) = 0.33385E+02 rms(broyden)= 0.33385E+02
rms(prec ) = 0.50365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
2.2349 1.0716 0.5187 0.4620 0.4620 0.3560 0.3560 0.2983 0.2983 0.5380
0.5380 0.3756 0.3756 0.3102 0.3102 0.2845 0.1243 0.2245 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658445.81407533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.95835710
PAW double counting = 30587378.54048169-30585614.56047316
entropy T*S EENTRO = -0.01012146
eigenvalues EBANDS = -30013.75203655
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3385.16827519 eV
energy without entropy = 3385.17839665 energy(sigma->0) = 3385.17164901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5075: real time 0.5074
SETDIJ: cpu time 0.0716: real time 0.0716
EDDAV: cpu time 139.8505: real time 139.9093
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6945: real time 0.7017
MIXING: cpu time 0.0259: real time 0.0259
--------------------------------------------
LOOP: cpu time 141.1551: real time 141.2209
eigenvalue-minimisations : 8728
total energy-change (2. order) :-0.3796705E+02 (-0.7217069E+00)
number of electron 1526.0004832 magnetization
augmentation part 291.8159863 magnetization
Broyden mixing:
rms(total) = 0.33693E+02 rms(broyden)= 0.33693E+02
rms(prec ) = 0.50514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5156
2.2392 0.8034 1.0278 0.4450 0.4450 0.4832 0.4832 0.2981 0.2981 0.5403
0.5403 0.3903 0.3903 0.3745 0.3745 0.2999 0.2999 0.1243 0.2245 0.2300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658310.58474969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.73417855
PAW double counting = 30568837.77308020-30567076.00465141
entropy T*S EENTRO = -0.05409705
eigenvalues EBANDS = -30184.46867481
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3347.20122868 eV
energy without entropy = 3347.25532573 energy(sigma->0) = 3347.21926103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.3262: real time 0.3261
SETDIJ: cpu time 0.1621: real time 0.1621
EDDAV: cpu time 139.0735: real time 139.1574
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6315: real time 0.6508
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 140.2312: real time 140.3341
eigenvalue-minimisations : 8800
total energy-change (2. order) :-0.9709055E+02 (-0.4891243E+01)
number of electron 1526.0005276 magnetization
augmentation part 292.3787891 magnetization
Broyden mixing:
rms(total) = 0.34471E+02 rms(broyden)= 0.34471E+02
rms(prec ) = 0.50102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5028
2.2405 0.8766 1.0128 0.4462 0.4462 0.5054 0.5054 0.2981 0.2981 0.5393
0.5393 0.3801 0.3801 0.3891 0.3891 0.2871 0.2871 0.2243 0.2469 0.1243
0.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657870.07466556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7237.98272851
PAW double counting = 30500101.72573305-30498346.78461569
entropy T*S EENTRO = -0.04937514
eigenvalues EBANDS = -30714.49526664
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3250.11068142 eV
energy without entropy = 3250.16005657 energy(sigma->0) = 3250.12713980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2411: real time 0.2410
SETDIJ: cpu time 0.0790: real time 0.0790
EDDAV: cpu time 143.0008: real time 143.0490
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6496: real time 0.6623
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 144.0064: real time 144.0673
eigenvalue-minimisations : 9720
total energy-change (2. order) :-0.1131407E+03 (-0.1864372E+01)
number of electron 1526.0005209 magnetization
augmentation part 293.7450919 magnetization
Broyden mixing:
rms(total) = 0.35516E+02 rms(broyden)= 0.35516E+02
rms(prec ) = 0.51317E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5712
2.2483 1.1021 1.1021 0.9519 0.4581 0.4581 0.5210 0.5210 0.7027 0.2981
0.2981 0.5768 0.5768 0.3863 0.3863 0.3948 0.3948 0.3412 0.2857 0.1243
0.2240 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657517.73211247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.47171920
PAW double counting = 30478802.07496234-30477053.89245670
entropy T*S EENTRO = -0.00252643
eigenvalues EBANDS = -31171.75578187
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3136.96994696 eV
energy without entropy = 3136.97247339 energy(sigma->0) = 3136.97078910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2137: real time 0.2137
SETDIJ: cpu time 0.2016: real time 0.2016
EDDAV: cpu time 126.3550: real time 126.4104
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.8511: real time 0.8593
MIXING: cpu time 0.1163: real time 0.1162
--------------------------------------------
LOOP: cpu time 127.7438: real time 127.8072
eigenvalue-minimisations : 8248
total energy-change (2. order) : 0.1081723E+03 (-0.7389157E+01)
number of electron 1526.0005385 magnetization
augmentation part 294.4188086 magnetization
Broyden mixing:
rms(total) = 0.34993E+02 rms(broyden)= 0.34993E+02
rms(prec ) = 0.51835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
2.2353 1.4716 1.4716 1.2517 0.7505 0.7505 0.4578 0.4578 0.5346 0.5346
0.2981 0.2981 0.5207 0.3858 0.3858 0.3842 0.3842 0.3681 0.1243 0.2857
0.2544 0.2239 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657986.90361292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7238.84703989
PAW double counting = 30560002.61865664-30558246.87672560
entropy T*S EENTRO = 0.02690316
eigenvalues EBANDS = -30604.37619968
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3245.14220438 eV
energy without entropy = 3245.11530122 energy(sigma->0) = 3245.13323666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2623: real time 0.2622
SETDIJ: cpu time 0.0803: real time 0.0803
EDDAV: cpu time 130.2320: real time 130.2903
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 0.6983: real time 0.7056
MIXING: cpu time 0.0251: real time 0.0251
--------------------------------------------
LOOP: cpu time 131.3030: real time 131.3685
eigenvalue-minimisations : 8744
total energy-change (2. order) : 0.2475194E+03 (-0.1307114E+02)
number of electron 1526.0004630 magnetization
augmentation part 289.9629008 magnetization
Broyden mixing:
rms(total) = 0.34693E+02 rms(broyden)= 0.34693E+02
rms(prec ) = 0.51475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.2347 1.7444 1.7444 1.4164 0.8629 0.8629 0.4579 0.4579 0.5364 0.5364
0.2981 0.2981 0.3840 0.3840 0.4335 0.4335 0.3797 0.3797 0.1243 0.3156
0.3012 0.2766 0.2240 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -659061.19946195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7248.17895322
PAW double counting = 30620010.19192367-30618232.21857584
entropy T*S EENTRO = -0.07495906
eigenvalues EBANDS = -29314.02245885
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3492.66156408 eV
energy without entropy = 3492.73652314 energy(sigma->0) = 3492.68655044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1584: real time 0.1584
SETDIJ: cpu time 0.0622: real time 0.0622
EDDAV: cpu time 135.3372: real time 135.4021
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.6721: real time 0.6792
MIXING: cpu time 0.0349: real time 0.0349
--------------------------------------------
LOOP: cpu time 136.2701: real time 136.3419
eigenvalue-minimisations : 9368
total energy-change (2. order) : 0.2540611E+03 (-0.9711591E+01)
number of electron 1526.0004615 magnetization
augmentation part 282.8915286 magnetization
Broyden mixing:
rms(total) = 0.35490E+02 rms(broyden)= 0.35489E+02
rms(prec ) = 0.49745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.2481 1.9268 1.9268 1.4449 0.9418 0.9418 0.4579 0.4579 0.5349 0.5349
0.2981 0.2981 0.3814 0.3814 0.4376 0.4376 0.3811 0.3811 0.3427 0.3427
0.1243 0.2904 0.2304 0.2235 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660055.25718532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.71746882
PAW double counting = 30685341.96932089-30683544.88222212
entropy T*S EENTRO = 0.10685006
eigenvalues EBANDS = -28094.73766371
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3746.72271152 eV
energy without entropy = 3746.61586146 energy(sigma->0) = 3746.68709484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2160: real time 0.2160
SETDIJ: cpu time 0.0879: real time 0.0879
EDDAV: cpu time 135.9694: real time 136.0220
DOS: cpu time 0.0520: real time 0.0519
CHARGE: cpu time 0.8555: real time 0.8590
MIXING: cpu time 0.0518: real time 0.0518
--------------------------------------------
LOOP: cpu time 137.2333: real time 137.2892
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.1913929E+03 (-0.1975846E+02)
number of electron 1526.0003802 magnetization
augmentation part 275.6744354 magnetization
Broyden mixing:
rms(total) = 0.40116E+02 rms(broyden)= 0.40113E+02
rms(prec ) = 0.48514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
2.2478 1.9213 1.9213 1.4477 0.9415 0.9415 0.4579 0.4579 0.5349 0.5349
0.2981 0.2981 0.3818 0.3818 0.4430 0.4430 0.3825 0.3825 0.3386 0.3386
0.1243 0.2912 0.2236 0.2315 0.2163 0.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661279.84478201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.26848282
PAW double counting = 30839925.23378899-30838107.45616191
entropy T*S EENTRO = 0.10177744
eigenvalues EBANDS = -26710.99359395
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3938.11565428 eV
energy without entropy = 3938.01387684 energy(sigma->0) = 3938.08172847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.1965: real time 0.1965
SETDIJ: cpu time 0.0707: real time 0.0707
EDDAV: cpu time 136.0545: real time 136.0926
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 0.7225: real time 0.7329
MIXING: cpu time 0.0411: real time 0.0411
--------------------------------------------
LOOP: cpu time 137.0907: real time 137.1391
eigenvalue-minimisations : 9256
total energy-change (2. order) :-0.7288820E+01 (-0.3297289E+01)
number of electron 1526.0003708 magnetization
augmentation part 275.9244091 magnetization
Broyden mixing:
rms(total) = 0.39710E+02 rms(broyden)= 0.39710E+02
rms(prec ) = 0.48348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.2485 1.9159 1.9159 1.4547 0.9377 0.9377 0.4579 0.4579 0.5350 0.5350
0.2981 0.2981 0.3818 0.3818 0.4420 0.4420 0.3825 0.3825 0.3344 0.3344
0.2919 0.1243 0.2236 0.2317 0.2163 0.0802 0.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661183.14029832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7268.28440631
PAW double counting = 30824884.64040923-30823069.39895302
entropy T*S EENTRO = 0.05824535
eigenvalues EBANDS = -26811.42311840
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3930.82683405 eV
energy without entropy = 3930.76858870 energy(sigma->0) = 3930.80741893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1811: real time 0.1811
SETDIJ: cpu time 0.0779: real time 0.0779
EDDAV: cpu time 144.5083: real time 144.5559
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.6610: real time 0.6675
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 145.4677: real time 145.5217
eigenvalue-minimisations : 9848
total energy-change (2. order) :-0.1327246E+00 (-0.1896898E+00)
number of electron 1526.0003780 magnetization
augmentation part 276.2381597 magnetization
Broyden mixing:
rms(total) = 0.39379E+02 rms(broyden)= 0.39379E+02
rms(prec ) = 0.48192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
2.2608 1.8961 1.8961 1.4801 0.9066 0.9066 0.4579 0.4579 0.5360 0.5360
0.2981 0.2981 0.3392 0.3392 0.4527 0.4527 0.3816 0.3816 0.3811 0.3811
0.3510 0.3510 0.2891 0.1243 0.2393 0.2238 0.2156 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661108.15906668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7267.82081889
PAW double counting = 30817094.15849492-30815279.65825761
entropy T*S EENTRO = 0.05323455
eigenvalues EBANDS = -26885.32725751
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3930.69410945 eV
energy without entropy = 3930.64087490 energy(sigma->0) = 3930.67636460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1917: real time 0.1916
SETDIJ: cpu time 0.0851: real time 0.0851
EDDAV: cpu time 133.5701: real time 133.6274
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7205: real time 0.7285
MIXING: cpu time 0.0642: real time 0.0642
--------------------------------------------
LOOP: cpu time 134.6372: real time 134.7024
eigenvalue-minimisations : 8864
total energy-change (2. order) : 0.2376905E+02 (-0.7687501E+00)
number of electron 1526.0003633 magnetization
augmentation part 276.0013409 magnetization
Broyden mixing:
rms(total) = 0.38623E+02 rms(broyden)= 0.38623E+02
rms(prec ) = 0.47948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
2.2501 1.9309 1.9309 1.4290 0.8219 0.8219 0.4579 0.4579 0.6065 0.6065
0.5312 0.5312 0.2981 0.2981 0.4581 0.4581 0.3866 0.3866 0.3878 0.3878
0.3972 0.3972 0.1243 0.2935 0.2854 0.2239 0.2410 0.2150 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661006.15112516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7265.89865860
PAW double counting = 30817778.39915325-30815968.63840517
entropy T*S EENTRO = 0.01803910
eigenvalues EBANDS = -26956.86930324
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3954.46316028 eV
energy without entropy = 3954.44512117 energy(sigma->0) = 3954.45714724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.3739: real time 0.3741
SETDIJ: cpu time 0.0902: real time 0.0902
EDDAV: cpu time 137.2062: real time 137.2617
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6758: real time 0.6860
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 138.3919: real time 138.4578
eigenvalue-minimisations : 9144
total energy-change (2. order) : 0.5125990E+02 (-0.2354771E+01)
number of electron 1526.0003896 magnetization
augmentation part 275.7526072 magnetization
Broyden mixing:
rms(total) = 0.40073E+02 rms(broyden)= 0.40073E+02
rms(prec ) = 0.47944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.2692 1.9824 1.9824 1.3031 1.1085 1.1085 0.8749 0.8749 0.4579 0.4579
0.5335 0.5335 0.2981 0.2981 0.3826 0.3826 0.3847 0.3847 0.4549 0.4549
0.3875 0.3875 0.1243 0.3146 0.2925 0.2925 0.2236 0.2276 0.2155 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661094.22836631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7262.44215399
PAW double counting = 30836018.12038065-30834217.41044485
entropy T*S EENTRO = 0.05591090
eigenvalues EBANDS = -26805.06271244
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4005.72306484 eV
energy without entropy = 4005.66715394 energy(sigma->0) = 4005.70442787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1816: real time 0.1816
SETDIJ: cpu time 0.0813: real time 0.0813
EDDAV: cpu time 139.1132: real time 139.1649
DOS: cpu time 0.0067: real time 0.0067
CHARGE: cpu time 0.7224: real time 0.7319
MIXING: cpu time 0.0410: real time 0.0412
--------------------------------------------
LOOP: cpu time 140.1468: real time 140.2081
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.9433734E+02 (-0.2561066E+02)
number of electron 1526.0004746 magnetization
augmentation part 271.9749368 magnetization
Broyden mixing:
rms(total) = 0.50120E+02 rms(broyden)= 0.50119E+02
rms(prec ) = 0.53787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.3288 1.9838 1.9838 1.3318 1.3318 1.1597 0.9106 0.9106 0.4579 0.4579
0.5336 0.5336 0.2981 0.2981 0.3551 0.3551 0.3836 0.3836 0.4468 0.4468
0.3809 0.3809 0.3582 0.3582 0.1243 0.2952 0.2613 0.2239 0.2255 0.2141
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661778.52298354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7263.05421260
PAW double counting = 31002131.28123445-31000337.84550868
entropy T*S EENTRO = 0.04965672
eigenvalues EBANDS = -26019.76234897
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4100.06040549 eV
energy without entropy = 4100.01074877 energy(sigma->0) = 4100.04385325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1834: real time 0.1834
SETDIJ: cpu time 0.0718: real time 0.0719
EDDAV: cpu time 140.9372: real time 141.0283
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 0.7276: real time 0.7357
MIXING: cpu time 0.0390: real time 0.0390
--------------------------------------------
LOOP: cpu time 141.9648: real time 142.0642
eigenvalue-minimisations : 9480
total energy-change (2. order) :-0.9172973E+01 (-0.1343213E+02)
number of electron 1526.0003655 magnetization
augmentation part 271.8401018 magnetization
Broyden mixing:
rms(total) = 0.54559E+02 rms(broyden)= 0.54559E+02
rms(prec ) = 0.56692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.3366 1.9797 1.9797 1.3519 1.3519 1.0728 0.8855 0.8855 0.4579 0.4579
0.5337 0.5337 0.2981 0.2981 0.3487 0.3487 0.3821 0.3821 0.4199 0.4199
0.3905 0.3905 0.4165 0.4165 0.1243 0.2942 0.2795 0.2795 0.2253 0.2227
0.2160 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661772.54743591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7270.43078888
PAW double counting = 31146775.34248910-31144960.85630773
entropy T*S EENTRO = 0.00470620
eigenvalues EBANDS = -26063.29295113
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4090.88743231 eV
energy without entropy = 4090.88272611 energy(sigma->0) = 4090.88586357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1832: real time 0.1833
SETDIJ: cpu time 0.0697: real time 0.0697
EDDAV: cpu time 137.1839: real time 137.2658
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6498: real time 0.6569
MIXING: cpu time 0.0465: real time 0.0465
--------------------------------------------
LOOP: cpu time 138.1376: real time 138.2268
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2426134E+02 (-0.2149826E+01)
number of electron 1526.0003103 magnetization
augmentation part 270.8390168 magnetization
Broyden mixing:
rms(total) = 0.53432E+02 rms(broyden)= 0.53432E+02
rms(prec ) = 0.55726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.3548 1.9814 1.9814 1.3930 1.3930 0.9618 0.9618 0.4579 0.4579 0.5337
0.5337 0.6669 0.2981 0.2981 0.5356 0.5356 0.3937 0.3937 0.5264 0.5264
0.3849 0.3849 0.3860 0.3860 0.1243 0.3108 0.2957 0.2957 0.2431 0.2239
0.2180 0.2128 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661674.63190062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7273.50891969
PAW double counting = 31146749.89062168-31144922.05827667
entropy T*S EENTRO = -0.06197063
eigenvalues EBANDS = -26153.30476360
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4115.14877276 eV
energy without entropy = 4115.21074339 energy(sigma->0) = 4115.16942963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2232: real time 0.2232
SETDIJ: cpu time 0.2411: real time 0.2411
EDDAV: cpu time 124.0407: real time 124.1124
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.8212: real time 0.8345
MIXING: cpu time 0.0799: real time 0.0800
--------------------------------------------
LOOP: cpu time 125.4134: real time 125.4982
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.6251948E+02 (-0.2846982E+01)
number of electron 1526.0003641 magnetization
augmentation part 269.3541475 magnetization
Broyden mixing:
rms(total) = 0.51171E+02 rms(broyden)= 0.51171E+02
rms(prec ) = 0.52703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
2.4046 1.9978 1.9978 1.4437 1.4437 1.2171 1.2171 0.8464 0.4579 0.4579
0.5337 0.5337 0.6455 0.6455 0.2981 0.2981 0.3894 0.3894 0.4675 0.4675
0.3841 0.3841 0.3805 0.3805 0.3445 0.3445 0.1243 0.2922 0.2749 0.2454
0.2241 0.2158 0.2158 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661618.38106635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7276.81960641
PAW double counting = 31162441.76332426-31160598.39551279
entropy T*S EENTRO = -0.24374104
eigenvalues EBANDS = -26165.70050311
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4177.66825026 eV
energy without entropy = 4177.91199130 energy(sigma->0) = 4177.74949727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2422: real time 0.2421
SETDIJ: cpu time 0.0901: real time 0.0901
EDDAV: cpu time 118.6108: real time 118.6797
DOS: cpu time 0.0064: real time 0.0064
CHARGE: cpu time 0.6100: real time 0.6176
MIXING: cpu time 0.0476: real time 0.0475
--------------------------------------------
LOOP: cpu time 119.6075: real time 119.6839
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.1574590E+02 (-0.1492545E+02)
number of electron 1526.0003093 magnetization
augmentation part 268.0401767 magnetization
Broyden mixing:
rms(total) = 0.49964E+02 rms(broyden)= 0.49964E+02
rms(prec ) = 0.51043E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.4176 2.0105 2.0105 1.4384 1.4384 1.2372 1.2372 0.8725 0.4579 0.4579
0.7169 0.7169 0.5338 0.5338 0.2981 0.2981 0.3830 0.3830 0.4600 0.4600
0.3839 0.3839 0.3775 0.3775 0.3679 0.3679 0.1243 0.2908 0.2614 0.2614
0.2280 0.2228 0.2193 0.2105 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -661265.28216667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7284.41986974
PAW double counting = 31194038.25121799-31192165.90169396
entropy T*S EENTRO = 0.02681717
eigenvalues EBANDS = -26539.90603534
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4193.41415183 eV
energy without entropy = 4193.38733466 energy(sigma->0) = 4193.40521277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1899: real time 0.1899
SETDIJ: cpu time 0.0806: real time 0.0805
EDDAV: cpu time 116.0870: real time 116.1713
DOS: cpu time 0.0056: real time 0.0056
CHARGE: cpu time 0.5670: real time 0.5773
MIXING: cpu time 0.0586: real time 0.0585
--------------------------------------------
LOOP: cpu time 116.9892: real time 117.0836
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.8417577E+02 (-0.6591609E+01)
number of electron 1526.0003349 magnetization
augmentation part 266.9546461 magnetization
Broyden mixing:
rms(total) = 0.48362E+02 rms(broyden)= 0.48362E+02
rms(prec ) = 0.49076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
2.4535 2.0078 2.0078 1.3694 1.3694 1.2181 1.2181 0.8778 0.7966 0.7966
0.4579 0.4579 0.5338 0.5338 0.2981 0.2981 0.3802 0.3802 0.3843 0.3843
0.4329 0.4329 0.4045 0.4045 0.4020 0.4020 0.1243 0.2998 0.2998 0.3003
0.2623 0.2400 0.2241 0.2153 0.2153 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660686.52627761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7280.71078267
PAW double counting = 31110947.36898369-31109083.05885644
entropy T*S EENTRO = -0.15294126
eigenvalues EBANDS = -27022.55791648
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4277.58991745 eV
energy without entropy = 4277.74285871 energy(sigma->0) = 4277.64089787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2120: real time 0.2120
SETDIJ: cpu time 0.0842: real time 0.0842
EDDAV: cpu time 105.2504: real time 105.3219
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5088: real time 0.5148
MIXING: cpu time 0.0412: real time 0.0412
--------------------------------------------
LOOP: cpu time 106.1006: real time 106.1780
eigenvalue-minimisations : 9392
total energy-change (2. order) :-0.3570906E-01 (-0.2658399E+01)
number of electron 1526.0002919 magnetization
augmentation part 267.8138214 magnetization
Broyden mixing:
rms(total) = 0.48292E+02 rms(broyden)= 0.48292E+02
rms(prec ) = 0.48978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.4758 2.0240 2.0240 1.4024 1.4024 1.1435 1.1435 0.9505 0.9505 0.8122
0.4579 0.4579 0.5338 0.5338 0.2981 0.2981 0.5018 0.5018 0.3845 0.3845
0.4627 0.4627 0.3842 0.3842 0.3827 0.3827 0.3488 0.3488 0.1243 0.2900
0.2716 0.2515 0.2242 0.2206 0.2206 0.2125 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660367.55891572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7278.03787756
PAW double counting = 31094087.50252201-31092228.21127568
entropy T*S EENTRO = -0.17779901
eigenvalues EBANDS = -27333.84434366
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4277.55420840 eV
energy without entropy = 4277.73200740 energy(sigma->0) = 4277.61347473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1510: real time 0.1510
SETDIJ: cpu time 0.0524: real time 0.0524
EDDAV: cpu time 96.4959: real time 96.5470
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5622: real time 0.5724
MIXING: cpu time 0.0524: real time 0.0524
--------------------------------------------
LOOP: cpu time 97.3175: real time 97.3788
eigenvalue-minimisations : 9128
total energy-change (2. order) : 0.6966895E+02 (-0.3520286E+01)
number of electron 1526.0002689 magnetization
augmentation part 266.9176192 magnetization
Broyden mixing:
rms(total) = 0.45428E+02 rms(broyden)= 0.45428E+02
rms(prec ) = 0.46020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
2.4852 2.0395 2.0395 1.4034 1.4034 1.1727 1.1727 1.0621 1.0621 0.4579
0.4579 0.7693 0.5338 0.5338 0.5830 0.5830 0.2981 0.2981 0.3853 0.3853
0.4803 0.4803 0.3841 0.3841 0.3811 0.3811 0.3532 0.3532 0.1243 0.2966
0.2631 0.2631 0.2311 0.2311 0.2245 0.2154 0.2191 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -659636.94442492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7268.47270157
PAW double counting = 31054514.28853514-31052678.37286072
entropy T*S EENTRO = -0.04202875
eigenvalues EBANDS = -27961.98491103
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4347.22315419 eV
energy without entropy = 4347.26518294 energy(sigma->0) = 4347.23716377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1442: real time 0.1442
SETDIJ: cpu time 0.0504: real time 0.0503
EDDAV: cpu time 99.8561: real time 99.9080
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5259: real time 0.5338
MIXING: cpu time 0.0408: real time 0.0408
--------------------------------------------
LOOP: cpu time 100.6218: real time 100.6815
eigenvalue-minimisations : 9472
total energy-change (2. order) : 0.2705583E+02 (-0.2526547E+01)
number of electron 1526.0002636 magnetization
augmentation part 267.5241730 magnetization
Broyden mixing:
rms(total) = 0.42777E+02 rms(broyden)= 0.42777E+02
rms(prec ) = 0.43315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
2.4611 2.0452 2.0452 1.3158 1.3158 1.1868 1.1868 1.1675 1.1675 0.7779
0.4579 0.4579 0.5338 0.5338 0.6452 0.6452 0.2981 0.2981 0.3843 0.3843
0.4663 0.4663 0.3840 0.3840 0.3641 0.3641 0.3611 0.3611 0.3450 0.3450
0.1243 0.2876 0.2645 0.2645 0.2241 0.2323 0.2179 0.2139 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -659075.73660914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.44196116
PAW double counting = 31027308.46285631-31025492.87246035
entropy T*S EENTRO = -0.02216137
eigenvalues EBANDS = -28467.80074826
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4374.27898124 eV
energy without entropy = 4374.30114261 energy(sigma->0) = 4374.28636836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1422: real time 0.1421
SETDIJ: cpu time 0.0492: real time 0.0492
EDDAV: cpu time 102.4990: real time 102.5648
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5440: real time 0.5521
MIXING: cpu time 0.0514: real time 0.0514
--------------------------------------------
LOOP: cpu time 103.2900: real time 103.3639
eigenvalue-minimisations : 9688
total energy-change (2. order) : 0.2110511E+02 (-0.1420504E+01)
number of electron 1526.0002810 magnetization
augmentation part 267.6525804 magnetization
Broyden mixing:
rms(total) = 0.41512E+02 rms(broyden)= 0.41512E+02
rms(prec ) = 0.42011E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
2.4563 2.0414 2.0414 1.2877 1.2877 1.2358 1.2358 1.1732 1.1732 0.4579
0.4579 0.7761 0.5338 0.5338 0.6574 0.6574 0.2981 0.2981 0.3838 0.3838
0.4588 0.4588 0.3837 0.3837 0.3766 0.3766 0.3649 0.3649 0.3475 0.3475
0.1243 0.2907 0.2646 0.2646 0.2341 0.2239 0.2169 0.2125 0.1690 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658828.40045603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7256.30981886
PAW double counting = 30966744.96382179-30964942.32650796
entropy T*S EENTRO = 0.11319593
eigenvalues EBANDS = -28677.08192299
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4395.38409251 eV
energy without entropy = 4395.27089658 energy(sigma->0) = 4395.34636053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1501: real time 0.1500
SETDIJ: cpu time 0.0516: real time 0.0516
EDDAV: cpu time 99.4937: real time 99.5826
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5653: real time 0.5736
MIXING: cpu time 0.0580: real time 0.0580
--------------------------------------------
LOOP: cpu time 100.3227: real time 100.4199
eigenvalue-minimisations : 9184
total energy-change (2. order) : 0.6818072E+01 (-0.4092509E+00)
number of electron 1526.0002908 magnetization
augmentation part 267.4999771 magnetization
Broyden mixing:
rms(total) = 0.41637E+02 rms(broyden)= 0.41637E+02
rms(prec ) = 0.42159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.4598 2.0249 2.0249 1.3499 1.3499 1.3335 1.3335 1.1921 1.1921 0.4579
0.4579 0.7768 0.7103 0.7103 0.5338 0.5338 0.2981 0.2981 0.3840 0.3840
0.4683 0.4683 0.4666 0.4666 0.3842 0.3842 0.3808 0.3808 0.3512 0.3512
0.1243 0.3029 0.2667 0.2667 0.2599 0.2373 0.2247 0.2193 0.2153 0.1690
0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658855.49054320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7255.34088258
PAW double counting = 30950359.20443017-30948559.81124545
entropy T*S EENTRO = 0.07257758
eigenvalues EBANDS = -28638.92008016
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4402.20216441 eV
energy without entropy = 4402.12958683 energy(sigma->0) = 4402.17797188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.1674: real time 0.1674
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 98.6523: real time 98.7128
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5366: real time 0.5428
MIXING: cpu time 0.0518: real time 0.0518
--------------------------------------------
LOOP: cpu time 99.4606: real time 99.5272
eigenvalue-minimisations : 9232
total energy-change (2. order) : 0.7102385E+01 (-0.1674608E+01)
number of electron 1526.0003063 magnetization
augmentation part 267.8271477 magnetization
Broyden mixing:
rms(total) = 0.41995E+02 rms(broyden)= 0.41995E+02
rms(prec ) = 0.42499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
2.4713 2.0226 2.0226 1.6542 1.6542 1.4839 1.4839 1.1031 1.1031 0.8680
0.7966 0.7966 0.4579 0.4579 0.5338 0.5338 0.2981 0.2981 0.5007 0.5007
0.3844 0.3844 0.4753 0.4753 0.3841 0.3841 0.3792 0.3792 0.3649 0.3649
0.1243 0.3215 0.3215 0.2882 0.2606 0.2606 0.2242 0.2288 0.2185 0.2139
0.1689 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658914.41805260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7252.66602280
PAW double counting = 30951228.55752064-30949437.71813297
entropy T*S EENTRO = -0.08340427
eigenvalues EBANDS = -28561.50554713
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4409.30454937 eV
energy without entropy = 4409.38795364 energy(sigma->0) = 4409.33235079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.1519: real time 0.1518
SETDIJ: cpu time 0.0607: real time 0.0607
EDDAV: cpu time 100.8345: real time 100.8835
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5319: real time 0.5385
MIXING: cpu time 0.0548: real time 0.0548
--------------------------------------------
LOOP: cpu time 101.6377: real time 101.6931
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.3895427E+02 (-0.2611371E+01)
number of electron 1526.0002702 magnetization
augmentation part 268.9876199 magnetization
Broyden mixing:
rms(total) = 0.39365E+02 rms(broyden)= 0.39365E+02
rms(prec ) = 0.39850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.4735 2.0200 2.0200 1.6437 1.6437 1.4741 1.4741 1.1160 1.1160 0.8665
0.7931 0.7931 0.4579 0.4579 0.5338 0.5338 0.2981 0.2981 0.5015 0.5015
0.3844 0.3844 0.4755 0.4755 0.3841 0.3841 0.3796 0.3796 0.3655 0.3655
0.0382 0.3220 0.3220 0.1243 0.2876 0.2610 0.2610 0.2242 0.2290 0.2140
0.2184 0.1689 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658414.19497056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7239.47410661
PAW double counting = 30937997.94348058-30936247.22325251
entropy T*S EENTRO = -0.01098157
eigenvalues EBANDS = -28969.53570453
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4448.25882091 eV
energy without entropy = 4448.26980249 energy(sigma->0) = 4448.26248144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.1651: real time 0.1651
SETDIJ: cpu time 0.0471: real time 0.0471
EDDAV: cpu time 98.6407: real time 98.6870
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.5058: real time 0.5185
MIXING: cpu time 0.0583: real time 0.0583
--------------------------------------------
LOOP: cpu time 99.4236: real time 99.4826
eigenvalue-minimisations : 9400
total energy-change (2. order) : 0.1192561E+02 (-0.4331346E+00)
number of electron 1526.0002789 magnetization
augmentation part 269.0620722 magnetization
Broyden mixing:
rms(total) = 0.38398E+02 rms(broyden)= 0.38398E+02
rms(prec ) = 0.38876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.4742 2.0199 2.0199 1.6383 1.6383 1.4680 1.4680 1.1230 1.1230 0.8642
0.7918 0.7918 0.4579 0.4579 0.5338 0.5338 0.2981 0.2981 0.5029 0.5029
0.3844 0.3844 0.4748 0.4748 0.3841 0.3841 0.1626 0.3794 0.3794 0.3651
0.3651 0.3223 0.3223 0.1243 0.2880 0.2606 0.2606 0.2242 0.2285 0.2185
0.2139 0.0995 0.1689 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658255.33277313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7236.66389425
PAW double counting = 30917755.20760532-30916012.97107120
entropy T*S EENTRO = 0.01860770
eigenvalues EBANDS = -29105.20797216
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4460.18443369 eV
energy without entropy = 4460.16582598 energy(sigma->0) = 4460.17823112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.1719: real time 0.1718
SETDIJ: cpu time 0.0698: real time 0.0698
EDDAV: cpu time 102.4958: real time 102.5809
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5328: real time 0.5477
MIXING: cpu time 0.0517: real time 0.0517
--------------------------------------------
LOOP: cpu time 103.3262: real time 103.4260
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.2652841E+01 (-0.4654241E-01)
number of electron 1526.0002821 magnetization
augmentation part 269.1429375 magnetization
Broyden mixing:
rms(total) = 0.38190E+02 rms(broyden)= 0.38190E+02
rms(prec ) = 0.38655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6064
1.4962 1.8878 1.3496 1.3496 1.4957 1.4957 1.2103 1.2103 1.0068 1.0068
0.4860 0.4860 0.6962 0.6962 0.3876 0.3876 0.5863 0.5863 0.2355 0.2355
0.4029 0.4029 0.4469 0.4469 0.3890 0.3890 0.0637 0.4346 0.3127 0.3127
0.3320 0.1600 0.1700 0.2698 0.2698 0.2513 0.2513 0.2289 0.2231 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -658225.55131042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7235.89613277
PAW double counting = 30913230.21734150-30911490.49786159
entropy T*S EENTRO = -0.00720920
eigenvalues EBANDS = -29129.02596108
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4462.83727487 eV
energy without entropy = 4462.84448407 energy(sigma->0) = 4462.83967793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1513: real time 0.1513
SETDIJ: cpu time 0.0513: real time 0.0512
EDDAV: cpu time 100.2365: real time 100.2876
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5357: real time 0.5424
MIXING: cpu time 0.0509: real time 0.0509
--------------------------------------------
LOOP: cpu time 101.0297: real time 101.0875
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.3351916E+03 (-0.3962523E+02)
number of electron 1526.0008916 magnetization
augmentation part 277.5685044 magnetization
Broyden mixing:
rms(total) = 0.42874E+02 rms(broyden)= 0.42872E+02
rms(prec ) = 0.47042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.7984 1.8950 1.3885 1.3885 1.4848 1.4848 1.2059 1.2059 1.0010 1.0010
0.4885 0.4885 0.6473 0.6473 0.5772 0.5772 0.3683 0.3683 0.4434 0.4434
0.4456 0.4456 0.0217 0.2267 0.2267 0.4124 0.4124 0.4269 0.0983 0.3375
0.3375 0.3184 0.1580 0.1700 0.2714 0.2714 0.2536 0.2536 0.2457 0.2197
0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660152.82913847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.22990890
PAW double counting = 30647720.32749264-30645915.24421392
entropy T*S EENTRO = 0.11910883
eigenvalues EBANDS = -27626.76360658
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4127.64569430 eV
energy without entropy = 4127.52658547 energy(sigma->0) = 4127.60599136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1621: real time 0.1620
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 101.2974: real time 101.3374
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5122: real time 0.5228
MIXING: cpu time 0.0529: real time 0.0529
--------------------------------------------
LOOP: cpu time 102.0950: real time 102.1454
eigenvalue-minimisations : 9776
total energy-change (2. order) : 0.4672910E+02 (-0.1476593E+02)
number of electron 1526.0003440 magnetization
augmentation part 275.0370029 magnetization
Broyden mixing:
rms(total) = 0.45385E+02 rms(broyden)= 0.45385E+02
rms(prec ) = 0.48023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
2.0897 1.9297 1.4909 1.4909 1.3443 1.3443 1.2171 1.2171 1.0382 1.0382
0.4493 0.4493 0.7037 0.7037 0.3614 0.3614 0.5532 0.5532 0.4438 0.4438
0.4984 0.4984 0.4314 0.4314 0.0863 0.0863 0.2852 0.2852 0.4249 0.0811
0.3189 0.3189 0.3278 0.1689 0.1718 0.2673 0.2673 0.2505 0.2387 0.2387
0.2046 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660363.92974826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.32644680
PAW double counting = 30650823.02600465-30648988.75213002
entropy T*S EENTRO = -0.18349991
eigenvalues EBANDS = -27406.91841906
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4174.37479709 eV
energy without entropy = 4174.55829700 energy(sigma->0) = 4174.43596373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.1715: real time 0.1714
SETDIJ: cpu time 0.0562: real time 0.0562
EDDAV: cpu time 99.5784: real time 99.6394
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5793: real time 0.5971
MIXING: cpu time 0.0975: real time 0.0975
--------------------------------------------
LOOP: cpu time 100.4868: real time 100.5653
eigenvalue-minimisations : 9456
total energy-change (2. order) : 0.3062646E+01 (-0.1123223E+01)
number of electron 1526.0003665 magnetization
augmentation part 274.4847631 magnetization
Broyden mixing:
rms(total) = 0.45837E+02 rms(broyden)= 0.45837E+02
rms(prec ) = 0.48277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.1520 1.9811 1.5286 1.5286 1.3847 1.2365 1.2365 1.0744 1.0744 0.9705
0.9705 0.4067 0.4067 0.3828 0.3828 0.5579 0.5579 0.5212 0.5212 0.4523
0.4523 0.5015 0.4395 0.4395 0.3372 0.3372 0.0088 0.4455 0.1199 0.1199
0.3540 0.3540 0.1555 0.1555 0.3200 0.1698 0.2670 0.2611 0.2611 0.2431
0.2431 0.2177 0.2177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660329.03332597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7270.90185196
PAW double counting = 30599715.60535083-30597875.92873456
entropy T*S EENTRO = -0.25977794
eigenvalues EBANDS = -27445.65406455
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4177.43744267 eV
energy without entropy = 4177.69722060 energy(sigma->0) = 4177.52403531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1579: real time 0.1579
SETDIJ: cpu time 0.0476: real time 0.0476
EDDAV: cpu time 103.7123: real time 103.7589
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5284: real time 0.5353
MIXING: cpu time 0.0539: real time 0.0539
--------------------------------------------
LOOP: cpu time 104.5042: real time 104.5576
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.2628827E+01 (-0.1529778E+00)
number of electron 1526.0003694 magnetization
augmentation part 274.1154272 magnetization
Broyden mixing:
rms(total) = 0.46143E+02 rms(broyden)= 0.46143E+02
rms(prec ) = 0.48408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
2.8264 2.0185 1.6732 1.6732 1.2663 1.2663 1.3775 1.2237 1.2237 1.0140
1.0140 0.4379 0.4379 0.3601 0.3601 0.4535 0.4535 0.5712 0.5712 0.4848
0.4848 0.5048 0.5048 0.4438 0.4438 0.2229 0.2229 0.4790 0.0526 0.3745
0.3745 0.3367 0.1620 0.1620 0.3001 0.3001 0.1697 0.2477 0.2477 0.2629
0.2629 0.2390 0.2163 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660344.73022068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7271.83955298
PAW double counting = 30591469.77573262-30589627.14183332
entropy T*S EENTRO = -0.28252894
eigenvalues EBANDS = -27431.20057611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4180.06626944 eV
energy without entropy = 4180.34879839 energy(sigma->0) = 4180.16044576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.2698: real time 0.2701
SETDIJ: cpu time 0.0489: real time 0.0489
EDDAV: cpu time 98.3046: real time 98.3615
DOS: cpu time 0.0057: real time 0.0057
CHARGE: cpu time 0.5134: real time 0.5223
MIXING: cpu time 0.0494: real time 0.0494
--------------------------------------------
LOOP: cpu time 99.1923: real time 99.2584
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.2804618E+01 (-0.4533598E+01)
number of electron 1526.0004596 magnetization
augmentation part 271.7678415 magnetization
Broyden mixing:
rms(total) = 0.50403E+02 rms(broyden)= 0.50402E+02
rms(prec ) = 0.51572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5884
2.3770 1.7803 1.7803 1.4387 1.4387 1.0357 1.0357 1.0224 1.0224 0.8680
0.2301 0.5217 0.5217 0.5693 0.5693 0.5073 0.5073 0.5562 0.1365 0.1365
0.3056 0.3056 0.4295 0.4295 0.0609 0.2889 0.2889 0.3281 0.3281 0.3522
0.3522 0.1747 0.1747 0.1669 0.2761 0.2761 0.2509 0.2509 0.2158 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -660347.34590771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7280.46044682
PAW double counting = 30456549.48354172-30454680.77660653
entropy T*S EENTRO = -0.00260962
eigenvalues EBANDS = -27460.75412039
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4182.87088718 eV
energy without entropy = 4182.87349680 energy(sigma->0) = 4182.87175705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1429: real time 0.1429
SETDIJ: cpu time 0.0482: real time 0.0482
EDDAV: cpu time 96.6334: real time 96.6871
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 0.5584: real time 0.5718
MIXING: cpu time 0.0551: real time 0.0551
--------------------------------------------
LOOP: cpu time 97.4423: real time 97.5093
eigenvalue-minimisations : 9032
total energy-change (2. order) : 0.2165211E+03 (-0.5644137E+02)
number of electron 1526.0003988 magnetization
augmentation part 279.6358117 magnetization
Broyden mixing:
rms(total) = 0.28593E+02 rms(broyden)= 0.28589E+02
rms(prec ) = 0.33605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5842
2.2973 1.7933 1.7933 1.4351 1.4351 1.0342 1.0342 1.0046 1.0046 0.9564
0.3654 0.5110 0.5110 0.5685 0.5685 0.5683 0.5683 0.5018 0.5018 0.3397
0.3397 0.1399 0.1399 0.1126 0.1126 0.2963 0.2963 0.3787 0.3787 0.3493
0.3493 0.2171 0.2171 0.1650 0.1650 0.2767 0.2767 0.2691 0.2487 0.2150
0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657825.97237107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7206.94715860
PAW double counting = 30134329.40597610-30132695.86067074
entropy T*S EENTRO = 0.09140060
eigenvalues EBANDS = -29457.02560702
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4399.39202936 eV
energy without entropy = 4399.30062876 energy(sigma->0) = 4399.36156249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.2084: real time 0.2084
SETDIJ: cpu time 0.0728: real time 0.0728
EDDAV: cpu time 101.8460: real time 101.9057
DOS: cpu time 0.0392: real time 0.0394
CHARGE: cpu time 0.5656: real time 0.5680
MIXING: cpu time 0.0476: real time 0.0477
--------------------------------------------
LOOP: cpu time 102.7801: real time 102.8425
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.1270804E+03 (-0.1470761E+02)
number of electron 1526.0005164 magnetization
augmentation part 276.1617577 magnetization
Broyden mixing:
rms(total) = 0.28214E+02 rms(broyden)= 0.28211E+02
rms(prec ) = 0.28805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5845
2.3043 1.7395 1.7395 1.4255 1.4255 1.0009 1.0009 1.0678 1.0678 0.3762
0.9262 0.5593 0.5593 0.6394 0.6394 0.5754 0.5754 0.5217 0.5217 0.0846
0.0846 0.3635 0.3635 0.1956 0.1956 0.3178 0.3178 0.4228 0.3296 0.3296
0.3492 0.3492 0.1339 0.1689 0.1845 0.1845 0.2719 0.2719 0.2783 0.2351
0.2351 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657290.51576137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7193.58068123
PAW double counting = 30062975.47016885-30061377.45513903
entropy T*S EENTRO = -0.04970737
eigenvalues EBANDS = -29816.36393831
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4526.47244689 eV
energy without entropy = 4526.52215426 energy(sigma->0) = 4526.48901602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1577: real time 0.1578
SETDIJ: cpu time 0.0599: real time 0.0600
EDDAV: cpu time 103.6436: real time 103.6967
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.4971: real time 0.5041
MIXING: cpu time 0.0522: real time 0.0522
--------------------------------------------
LOOP: cpu time 104.4154: real time 104.4758
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.2903466E+02 (-0.4401664E+01)
number of electron 1526.0003376 magnetization
augmentation part 276.2552624 magnetization
Broyden mixing:
rms(total) = 0.27787E+02 rms(broyden)= 0.27787E+02
rms(prec ) = 0.28388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
2.2953 1.4333 1.4333 1.6875 1.6875 1.1472 1.1472 0.9853 0.9853 0.8120
0.8120 0.2809 0.5623 0.5623 0.6930 0.5882 0.5882 0.5189 0.5189 0.5214
0.3133 0.3133 0.0306 0.1208 0.1208 0.3650 0.3650 0.2323 0.2323 0.3863
0.3031 0.3031 0.3506 0.3506 0.1585 0.1729 0.1729 0.2700 0.2700 0.2758
0.2455 0.2152 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -657164.07604072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7188.40095047
PAW double counting = 30073710.76981834-30072129.81837429
entropy T*S EENTRO = -0.10695603
eigenvalues EBANDS = -29891.46842978
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4555.50711088 eV
energy without entropy = 4555.61406692 energy(sigma->0) = 4555.54276289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1747: real time 0.1747
SETDIJ: cpu time 0.2151: real time 0.2151
EDDAV: cpu time 96.3877: real time 96.4382
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5031: real time 0.5098
MIXING: cpu time 0.0538: real time 0.0538
--------------------------------------------
LOOP: cpu time 97.3380: real time 97.3951
eigenvalue-minimisations : 10080
total energy-change (2. order) : 0.3817537E+01 (-0.1937881E+01)
number of electron 1526.0002793 magnetization
augmentation part 276.5939026 magnetization
Broyden mixing:
rms(total) = 0.27863E+02 rms(broyden)= 0.27863E+02
rms(prec ) = 0.28204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
2.3071 1.4606 1.4606 1.6585 1.6585 1.2186 1.2186 1.0203 1.0203 0.8915
0.8915 0.2962 0.7660 0.5573 0.5573 0.5894 0.5894 0.0880 0.0880 0.5008
0.5008 0.4349 0.4349 0.3300 0.3300 0.4218 0.4218 0.3368 0.3368 0.2111
0.2111 0.3563 0.3563 0.1478 0.1478 0.1675 0.1675 0.3080 0.2699 0.2699
0.2835 0.2222 0.2222 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -656908.48237712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7183.91835494
PAW double counting = 30048383.43874457-30046816.47603936
entropy T*S EENTRO = -0.16958761
eigenvalues EBANDS = -30124.71059071
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4559.32464761 eV
energy without entropy = 4559.49423523 energy(sigma->0) = 4559.38117682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1605: real time 0.1604
SETDIJ: cpu time 0.0521: real time 0.0521
EDDAV: cpu time 64.0856: real time 64.1718
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 64.3028: real time 64.3890
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.6514913E+01 (-0.1541884E+01)
number of electron 1526.0002793 magnetization
augmentation part 276.5939026 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 471255.33413235
-Hartree energ DENC = -656534.97532273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7176.91024364
PAW double counting = 30003047.60475647-30001501.98709796
entropy T*S EENTRO = 0.04637559
eigenvalues EBANDS = -30463.56553687
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4565.83956104 eV
energy without entropy = 4565.79318545 energy(sigma->0) = 4565.82410251
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
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6 -77.2583 7 -77.0743 8 -76.3683 9 -78.3592 10 -76.3291
11 -77.1265 12 -77.1076 13 -76.4047 14 -75.1117 15 -76.8285
16 -76.0276 17 -74.9429 18 -77.4016 19 -75.6977 20 -76.4574
21 -78.9593 22 -76.1123 23 -76.8653 24 -76.8445 25 -76.6035
26 -84.0894 27 -76.3894 28 -76.1836 29 -75.4168 30 -78.1145
31 -75.1409 32 -76.2606 33 -78.6068 34 -75.5451 35 -76.9051
36 -76.8943 37 -76.3633 38 -77.1055 39 -76.6287 40 -76.5080
41 -75.7620 42 -76.9553 43 -74.6258 44 -76.1877 45 -78.2439
46 -75.9515 47 -77.1933 48 -76.7839 49 -75.8685 50 -76.6237
51 -77.8986 52 -76.2876 53 -75.5539 54 -76.8990 55 -77.5482
56 -76.0487 57 -78.2783 58 -76.2538 59 -77.2298 60 -76.8728
61 -76.5747 62 -74.8308 63 -77.3375 64 -75.8272 65 -75.4893
66 -77.3672 67-126.1020 68 -76.2069 69 -78.4036 70 -76.0867
71 -77.1295 72 -76.6066 73 -76.3215 74 -75.5464 75 -76.4571
76 -75.7333 77 -75.0529 78 -76.5511 79 -76.3931 80 -76.4410
81 -77.9898 82 -75.6454 83 -76.8710 84 -76.7849 85 -75.8184
86 -77.5579 87 -77.1083 88 -75.5979 89 -75.0034 90 -76.0731
91 -75.8348 92 -76.3021 93 -78.6981 94 -75.6066 95 -76.7142
96 -76.7306 97 -76.4426 98 -76.1905 99 -76.6490 100 -76.1652
101 -75.1261 102 -76.5997 103 -77.3962 104 -76.3113 105 -78.2695
106 -76.2859 107 -76.4571 108 -76.5765 109-119.7526
E-fermi : 5.3120 XC(G=0): -9.9206 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -58.1456 2.00000
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260 -29.9970 2.00000
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.4071: real time 0.4175
FORLOC: cpu time 0.1915: real time 0.1915
FORNL : cpu time 4.2144: real time 4.2140
STRESS: cpu time 13.2547: real time 13.2563
FORCOR: cpu time 0.4526: real time 0.4524
FORHAR: cpu time 0.2367: real time 0.2366
MIXING: cpu time 0.1054: real time 0.1054
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--------------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.137E+02 -.586E+02 0.532E+03 0.182E-11 0.546E-11 -.291E-10 -.122E+03 0.160E+03 -.420E+03 0.110E+03 -.102E+03 -.143E+03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77226 0.79370 5.76830 0.060410 0.007683 -1.324314
2.40150 2.42323 22.96477 -0.306507 0.903804 0.859002
0.77226 0.79370 15.16506 0.324299 -0.082208 1.444104
2.33837 2.35981 13.59895 0.215596 -0.030060 0.911720
0.77226 0.79370 12.03284 0.319378 -0.080832 -0.341214
2.33837 2.35981 16.73117 -0.028796 -0.050565 -0.091138
0.76929 0.79428 21.60699 -0.870154 0.657844 0.681066
2.33837 2.35981 7.33450 -0.414860 -0.479218 2.176559
0.77226 0.79370 8.90062 0.186309 0.378236 -0.534479
2.33837 2.35981 19.86338 0.269586 0.089407 0.553736
0.77226 0.79370 18.29727 0.230982 -0.233703 -1.066465
2.33837 2.35981 10.46673 0.081228 -0.208548 -2.040766
0.77226 3.92592 5.76830 0.000398 -0.026776 -1.960129
2.46991 5.95208 23.19659 -0.333562 -7.777106 -1.132988
0.77226 3.92592 15.16506 0.369459 -0.306707 1.345960
2.33837 5.49203 13.59895 0.440639 -0.020824 1.106963
0.77226 3.92592 12.03284 0.316150 -0.152229 -0.841943
2.33837 5.49203 16.73117 0.378888 0.114853 -0.082639
0.77784 3.98524 21.52845 -0.470829 -0.389493 2.100173
2.33837 5.49203 7.33450 -0.394672 0.490893 2.271468
0.77226 3.92592 8.90062 -0.084123 0.093773 -0.438825
2.33837 5.49203 19.86338 1.251994 -0.068838 0.155713
0.77226 3.92592 18.29727 0.876432 -0.229046 -1.311854
2.33837 5.49203 10.46673 0.029722 0.179120 -2.422212
0.77226 7.05814 5.76830 0.079230 0.030169 -1.591631
3.01373 7.94792 23.86073 336.891721 -333.536274 -222.573316
0.77226 7.05814 15.16506 0.585858 0.366133 1.196881
2.33837 8.62425 13.59895 -0.087978 0.172339 0.834837
0.77226 7.05814 12.03284 0.228981 0.247281 -0.539629
2.33837 8.62425 16.73117 0.061348 -0.072669 -0.118495
0.95688 7.04534 21.66960 -2.783128 1.156631 0.288563
2.33837 8.62425 7.33450 -0.120959 -0.004928 1.587252
0.77226 7.05814 8.90062 0.225165 -0.422508 -0.519068
2.33837 8.62425 19.86338 0.276744 -0.308522 -0.861427
0.77226 7.05814 18.29727 0.504500 0.571973 -1.449263
2.33837 8.62425 10.46673 0.090923 0.044582 -1.928948
3.90448 0.79370 5.76830 -0.239992 -0.145199 -2.056362
5.39620 2.14144 23.06688 0.613378 0.777797 0.632334
3.90448 0.79370 15.16506 -0.200508 0.026305 1.421996
5.47059 2.35981 13.59895 -0.435593 0.307560 0.909985
3.90448 0.79370 12.03284 -0.256278 0.250947 -0.413950
5.47059 2.35981 16.73117 -0.297382 0.243860 -0.194638
3.91366 0.60803 21.67059 -1.355561 2.967595 -0.639897
5.47059 2.35981 7.33450 0.048876 -0.516457 2.634672
3.90448 0.79370 8.90062 -0.260957 0.123435 -0.331224
5.47059 2.35981 19.86338 -0.739095 0.219028 0.250940
3.90448 0.79370 18.29727 -0.309502 -0.224657 -1.482872
5.47059 2.35981 10.46673 -0.433232 0.012645 -2.038137
3.90448 3.92592 5.76830 -0.307882 0.041016 -3.097744
6.23031 4.73051 23.20404 -4.554538 5.147402 9.250284
3.90448 3.92592 15.16506 0.143658 0.136476 1.266932
5.47059 5.49203 13.59895 -0.429683 -0.227867 1.147179
3.90448 3.92592 12.03284 0.090577 -0.176818 -0.160775
5.47059 5.49203 16.73117 -0.518667 -0.023779 -0.196892
3.84843 3.84972 21.66377 1.732802 -0.547686 0.292016
5.47059 5.49203 7.33450 -0.076931 0.593134 2.584193
3.90448 3.92592 8.90062 -0.098847 0.061649 -0.162659
5.47059 5.49203 19.86338 -0.630497 0.251021 0.679422
3.90448 3.92592 18.29727 -0.132589 0.407536 -0.636067
5.47059 5.49203 10.46673 -0.329635 0.000477 -2.050981
3.90448 7.05814 5.76830 -0.200727 0.132863 -1.682110
5.01420 8.49605 23.19034 8.297393 -0.586264 -0.731868
3.90448 7.05814 15.16506 -0.102600 -0.083841 1.591395
5.47059 8.62425 13.59895 -0.341684 -0.055990 1.054161
3.90448 7.05814 12.03284 -0.130235 -0.043188 -0.426048
5.47059 8.62425 16.73117 -0.444376 -0.112265 0.010577
2.26088 8.68309 24.49947 10957.897966 -13241.313295 27722.359639
5.47059 8.62425 7.33450 -0.173859 -0.001360 1.792269
3.90448 7.05814 8.90062 -0.248272 -0.152083 -0.304280
5.47059 8.62425 19.86338 0.222267 -0.917777 0.213197
3.90448 7.05814 18.29727 0.216993 -0.222512 -1.841569
5.47059 8.62425 10.46673 -0.597416 0.011278 -1.942435
7.03670 0.79370 5.76830 0.151819 -0.035789 -2.161306
8.40683 2.55299 22.95111 1.412219 -1.334328 2.645437
7.03670 0.79370 15.16506 -0.113096 0.154743 1.273055
8.60281 2.35981 13.59895 0.115592 -0.200813 1.186330
7.03670 0.79370 12.03284 -0.149502 0.133916 -0.214060
8.60281 2.35981 16.73117 0.242310 -0.133911 -0.132297
6.98429 0.79135 21.52630 0.458652 0.577699 1.649898
8.60281 2.35981 7.33450 0.313498 -0.316688 2.222408
7.03670 0.79370 8.90062 -0.022533 0.508448 -0.563831
8.60281 2.35981 19.86338 0.533987 -0.912745 0.471965
7.03670 0.79370 18.29727 -0.110933 -0.566145 -0.961917
8.60281 2.35981 10.46673 0.263991 0.014713 -2.535286
7.03670 3.92592 5.76830 0.257393 -0.055241 -3.153847
8.82034 5.56648 23.06653 -0.595483 -0.715523 2.474091
7.03670 3.92592 15.16506 -0.487206 -0.113632 1.207838
8.60281 5.49203 13.59895 -0.068489 0.063273 1.103929
7.03670 3.92592 12.03284 -0.424758 -0.073562 -0.438234
8.60281 5.49203 16.73117 -0.017755 -0.131442 0.085022
7.06545 3.89659 21.64979 1.763320 -1.833488 -8.623886
8.60281 5.49203 7.33450 0.361572 0.218113 2.348003
7.03670 3.92592 8.90062 0.155066 0.020825 -0.457681
8.60281 5.49203 19.86338 -0.212608 0.776247 0.482246
7.03670 3.92592 18.29727 -0.815407 0.275289 -0.841151
8.60281 5.49203 10.46673 0.234210 0.045967 -2.653883
7.03670 7.05814 5.76830 0.075357 0.117065 -2.169740
8.53393 8.56185 22.96715 -0.759229 0.095199 0.759626
7.03670 7.05814 15.16506 -0.467108 0.035351 1.181443
8.60281 8.62425 13.59895 0.314532 0.160507 0.842214
7.03670 7.05814 12.03284 -0.140896 -0.094544 -0.371077
8.60281 8.62425 16.73117 0.312148 0.257440 0.205695
7.11618 7.11347 21.66348 0.649465 -1.717476 0.302914
8.60281 8.62425 7.33450 0.231955 0.121237 1.478783
7.03670 7.05814 8.90062 -0.016634 -0.547521 -0.555621
8.60281 8.62425 19.86338 -0.131689 0.083426 0.945319
7.03670 7.05814 18.29727 -0.677665 0.304011 -0.479595
8.60281 8.62425 10.46673 0.436920 -0.035804 -1.954541
2.16210 8.80211 24.25490 -11296.890756 13577.470532 -27496.642194
-----------------------------------------------------------------------------------
total drift: 2.089922 -0.759594 -31.291231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 4565.8395610356 eV
energy without entropy= 4565.7931854476 energy(sigma->0) = 4565.82410251
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.3038: real time 0.3038
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7719.0509: real time 7723.2266
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 2.109 5.879 2.846 10.834
2 2.156 5.898 3.296 11.351
3 2.184 6.018 3.862 12.065
4 2.170 5.987 3.205 11.362
5 2.166 5.979 2.872 11.016
6 2.179 6.008 3.680 11.868
7 2.158 5.955 3.744 11.858
8 2.181 6.010 3.653 11.843
9 2.189 6.040 4.601 12.830
10 2.150 5.948 2.834 10.932
11 2.174 5.978 3.626 11.778
12 2.176 6.007 3.938 12.121
13 2.103 5.875 2.447 10.425
14 2.133 5.873 2.831 10.837
15 2.179 6.006 3.684 11.869
16 2.169 5.983 3.103 11.255
17 2.160 5.968 2.593 10.721
18 2.183 6.015 3.822 12.019
19 2.162 5.953 3.045 11.159
20 2.183 6.013 3.723 11.919
21 2.198 6.056 5.093 13.347
22 2.148 5.921 2.735 10.803
23 2.171 5.970 3.440 11.581
24 2.175 6.005 3.848 12.027
25 2.107 5.878 2.700 10.685
26 2.375 6.428 6.118 14.922
27 2.175 6.001 3.439 11.614
28 2.170 5.986 3.160 11.316
29 2.166 5.978 2.824 10.968
30 2.191 6.031 4.244 12.466
31 2.155 5.935 2.802 10.892
32 2.182 6.013 3.573 11.768
33 2.193 6.047 4.779 13.018
34 2.137 5.903 2.412 10.452
35 2.171 5.971 3.458 11.601
36 2.177 6.010 3.890 12.077
37 2.107 5.879 2.576 10.562
38 2.176 5.918 4.438 12.533
39 2.175 6.003 3.493 11.671
40 2.175 5.993 3.382 11.551
41 2.168 5.985 2.997 11.151
42 2.176 6.004 3.504 11.684
43 2.150 5.925 2.615 10.690
44 2.180 6.004 3.588 11.772
45 2.188 6.040 4.540 12.768
46 2.145 5.939 2.697 10.782
47 2.173 5.974 3.545 11.691
48 2.173 6.001 3.759 11.934
49 2.098 5.870 2.106 10.074
50 2.190 5.910 4.439 12.540
51 2.188 6.025 4.224 12.438
52 2.173 5.990 3.267 11.430
53 2.165 5.980 2.865 11.009
54 2.178 6.007 3.579 11.764
55 2.181 5.956 4.156 12.294
56 2.177 6.000 3.465 11.642
57 2.189 6.040 4.587 12.817
58 2.139 5.915 2.807 10.861
59 2.174 5.975 3.615 11.765
60 2.173 6.001 3.760 11.935
61 2.107 5.876 2.662 10.646
62 2.127 5.869 2.626 10.622
63 2.185 6.018 3.962 12.165
64 2.169 5.981 3.031 11.181
65 2.165 5.979 2.865 11.009
66 2.184 6.016 3.823 12.023
67 3.262 7.595 8.189 19.046
68 2.180 6.007 3.537 11.723
69 2.190 6.043 4.654 12.887
70 2.149 5.923 2.747 10.819
71 2.179 5.975 3.659 11.813
72 2.173 6.000 3.649 11.822
73 2.103 5.876 2.479 10.458
74 2.156 5.903 3.258 11.317
75 2.176 6.001 3.447 11.625
76 2.169 5.980 3.029 11.178
77 2.163 5.972 2.670 10.805
78 2.175 6.001 3.349 11.525
79 2.172 5.969 3.454 11.595
80 2.183 6.012 3.728 11.923
81 2.185 6.031 4.350 12.565
82 2.146 5.947 2.641 10.735
83 2.172 5.973 3.448 11.593
84 2.173 5.999 3.726 11.897
85 2.098 5.871 2.101 10.070
86 2.193 5.937 5.183 13.313
87 2.183 6.014 3.851 12.048
88 2.168 5.978 2.963 11.109
89 2.161 5.970 2.618 10.749
90 2.171 5.994 3.163 11.328
91 2.203 6.033 3.946 12.182
92 2.181 6.010 3.629 11.820
93 2.197 6.050 4.903 13.150
94 2.143 5.931 2.550 10.624
95 2.172 5.971 3.393 11.536
96 2.172 5.999 3.694 11.865
97 2.103 5.875 2.518 10.497
98 2.156 5.900 3.257 11.312
99 2.178 6.004 3.559 11.742
100 2.175 5.990 3.261 11.426
101 2.163 5.973 2.688 10.824
102 2.176 6.003 3.437 11.616
103 2.180 5.955 4.128 12.262
104 2.180 6.006 3.552 11.737
105 2.188 6.036 4.529 12.753
106 2.152 5.951 2.843 10.946
107 2.171 5.970 3.349 11.490
108 2.170 5.994 3.539 11.703
109 1.089 3.272 11.086 15.447
--------------------------------------------------
tot 236.33 650.49 388.65 1275.47
total amount of memory used by VASP MPI-rank0 436002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22849. 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): 7897.383
User time (sec): 6752.631
System time (sec): 1144.752
Elapsed time (sec): 7920.661
Maximum memory used (kb): 907968.
Average memory used (kb): 0.
Minor page faults: 1038908
Major page faults: 0
Voluntary context switches: 103438