vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.09.27 16:14:32
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 0.083 0.084 0.201- 74 2.64 104 2.71 80 2.71 32 2.71 8 2.71
2 0.493 0.753 0.072- 98 1.17
3 0.083 0.084 0.527- 26 2.04 109 2.48 102 2.71 30 2.71 78 2.71 6 2.71 100 2.71 28 2.71
76 2.71 4 2.71
4 0.250 0.250 0.473- 53 2.71 41 2.71 17 2.71 5 2.71 51 2.71 39 2.71 15 2.71 3 2.71
5 0.083 0.084 0.418- 100 2.71 76 2.71 28 2.71 4 2.71 108 2.71 36 2.71 84 2.71 12 2.71
6 0.250 0.250 0.581- 26 2.45 51 2.71 39 2.71 15 2.71 3 2.71 59 2.71 23 2.71 47 2.71
11 2.71 19 3.06
7 0.397 0.789 0.428- 65 0.49 28 2.25 64 2.48 36 2.60 16 2.70 109 2.72 41 2.79 72 2.81
63 2.89 52 2.90 29 2.99 24 3.01
8 0.250 0.250 0.255- 57 2.71 45 2.71 21 2.71 9 2.71 49 2.71 37 2.71 13 2.71 1 2.71
74 2.81
9 0.083 0.084 0.309- 74 1.39 108 2.71 84 2.71 36 2.71 12 2.71 104 2.71 80 2.71 32 2.71
8 2.71
10 0.250 0.250 0.690- 19 1.77 59 2.71 47 2.71 23 2.71 11 2.71 79 2.82
11 0.083 0.084 0.636- 79 1.14 19 1.16 26 1.43 106 2.71 82 2.71 34 2.71 10 2.71 102 2.71
30 2.71 78 2.71 6 2.71
12 0.250 0.250 0.364- 57 2.71 45 2.71 21 2.71 9 2.71 53 2.71 41 2.71 17 2.71 5 2.71
13 0.083 0.417 0.201- 92 2.71 80 2.71 20 2.71 8 2.71
14 0.615 0.552 0.885- 62 0.10
15 0.083 0.417 0.527- 90 2.71 78 2.71 18 2.71 6 2.71 88 2.71 76 2.71 16 2.71 4 2.71
31 2.77
16 0.250 0.584 0.473- 7 2.70 53 2.71 17 2.71 65 2.71 29 2.71 51 2.71 15 2.71 63 2.71
27 2.71 109 3.15
17 0.083 0.417 0.418- 88 2.71 76 2.71 16 2.71 4 2.71 96 2.71 84 2.71 24 2.71 12 2.71
18 0.250 0.584 0.581- 51 2.71 15 2.71 63 2.71 27 2.71 59 2.71 23 2.71 71 2.71 35 2.71
19 0.110 0.141 0.670- 79 1.09 11 1.16 10 1.77 82 2.17 26 2.38 34 2.54 23 2.80 106 2.83
6 3.06 47 3.09
20 0.250 0.584 0.255- 57 2.71 21 2.71 69 2.71 33 2.71 49 2.71 13 2.71 61 2.71 25 2.71
21 0.083 0.417 0.309- 96 2.71 84 2.71 24 2.71 12 2.71 92 2.71 80 2.71 20 2.71 8 2.71
74 2.77 50 3.03
22 0.250 0.584 0.690- 59 2.71 23 2.71 71 2.71 35 2.71 67 3.09
23 0.083 0.417 0.636- 31 2.13 94 2.71 82 2.71 22 2.71 10 2.71 90 2.71 78 2.71 18 2.71
6 2.71 19 2.80 26 3.01
24 0.250 0.584 0.364- 57 2.71 21 2.71 69 2.71 33 2.71 53 2.71 17 2.71 65 2.71 29 2.71
7 3.01
25 0.083 0.750 0.201- 104 2.71 92 2.71 32 2.71 20 2.71
26 0.021 0.131 0.593- 11 1.43 78 1.53 3 2.04 102 2.26 79 2.33 19 2.38 6 2.45 43 2.77
83 2.86 31 2.92 30 2.96 23 3.01
27 0.083 0.750 0.527- 109 2.35 102 2.71 90 2.71 30 2.71 18 2.71 100 2.71 88 2.71 28 2.71
16 2.71
28 0.250 0.917 0.473- 109 0.86 7 2.25 41 2.71 5 2.71 65 2.71 29 2.71 39 2.71 3 2.71
63 2.71 27 2.71
29 0.083 0.750 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
7 2.99
30 0.250 0.917 0.581- 67 2.19 109 2.29 39 2.71 3 2.71 63 2.71 27 2.71 47 2.71 11 2.71
71 2.71 35 2.71 26 2.96
31 0.887 0.410 0.599- 78 1.61 95 1.68 90 1.73 43 1.78 23 2.13 87 2.43 15 2.77 26 2.92
82 3.05 94 3.11
32 0.250 0.917 0.255- 45 2.71 9 2.71 69 2.71 33 2.71 37 2.71 1 2.71 61 2.71 25 2.71
33 0.083 0.750 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 0.250 0.917 0.690- 67 1.98 79 2.50 19 2.54 47 2.71 11 2.71 71 2.71 35 2.71
35 0.083 0.750 0.636- 106 2.71 94 2.71 34 2.71 22 2.71 102 2.71 90 2.71 30 2.71 18 2.71
67 2.91 79 3.07
36 0.250 0.917 0.364- 7 2.60 45 2.71 9 2.71 69 2.71 33 2.71 41 2.71 5 2.71 65 2.71
29 2.71
37 0.416 0.084 0.201- 68 2.71 32 2.71 44 2.71 8 2.71
38 0.728 0.062 0.917- 91 3.01
39 0.416 0.084 0.527- 109 2.32 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 0.583 0.250 0.473- 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
7 2.79
42 0.583 0.250 0.581- 43 1.72 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 0.761 0.270 0.594- 78 1.51 42 1.72 31 1.78 95 1.84 83 2.12 87 2.38 75 2.60 26 2.77
44 0.583 0.250 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 0.583 0.250 0.690- 103 1.78 59 2.71 47 2.71 95 2.71 83 2.71
47 0.416 0.084 0.636- 67 2.26 70 2.71 34 2.71 46 2.71 10 2.71 66 2.71 30 2.71 42 2.71
6 2.71 19 3.09
48 0.583 0.250 0.364- 50 2.53 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 0.417 0.201- 56 2.71 44 2.71 20 2.71 8 2.71
50 0.772 0.424 0.337- 93 0.82 96 2.17 84 2.26 89 2.35 60 2.45 48 2.53 21 3.03 92 3.10
51 0.416 0.417 0.527- 54 2.71 42 2.71 18 2.71 6 2.71 52 2.71 40 2.71 16 2.71 4 2.71
52 0.583 0.584 0.473- 53 2.71 65 2.71 89 2.71 101 2.71 51 2.71 63 2.71 87 2.71 99 2.71
7 2.90
53 0.416 0.417 0.418- 52 2.71 40 2.71 16 2.71 4 2.71 60 2.71 24 2.71 48 2.71 12 2.71
54 0.583 0.584 0.581- 51 2.71 63 2.71 87 2.71 99 2.71 59 2.71 95 2.71 71 2.71 107 2.71
55 0.739 0.546 0.695- 103 1.49 58 1.52 94 1.71 95 2.09 107 2.57
56 0.583 0.584 0.255- 57 2.71 69 2.71 93 2.71 105 2.71 49 2.71 61 2.71 85 2.71 97 2.71
57 0.416 0.417 0.309- 60 2.71 48 2.71 24 2.71 12 2.71 56 2.71 44 2.71 20 2.71 8 2.71
58 0.583 0.584 0.690- 103 1.48 55 1.52 59 2.71 95 2.71 71 2.71 107 2.71
59 0.416 0.417 0.636- 103 2.63 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 0.583 0.584 0.364- 50 2.45 57 2.71 69 2.71 93 2.71 105 2.71 53 2.71 65 2.71 89 2.71
101 2.71
61 0.416 0.750 0.201- 68 2.71 56 2.71 32 2.71 20 2.71
62 0.615 0.542 0.883- 14 0.10
63 0.416 0.750 0.527- 109 2.18 66 2.71 54 2.71 30 2.71 18 2.71 64 2.71 52 2.71 28 2.71
16 2.71 7 2.89
64 0.583 0.917 0.473- 7 2.48 41 2.71 65 2.71 77 2.71 101 2.71 39 2.71 63 2.71 75 2.71
99 2.71 109 3.13
65 0.416 0.750 0.418- 7 0.49 64 2.71 52 2.71 28 2.71 16 2.71 72 2.71 60 2.71 36 2.71
24 2.71 109 3.17
66 0.583 0.917 0.581- 67 2.66 39 2.71 63 2.71 75 2.71 99 2.71 47 2.71 71 2.71 83 2.71
107 2.71
67 0.377 0.847 0.641- 71 0.99 34 1.98 30 2.19 47 2.26 70 2.49 66 2.66 35 2.91 22 3.09
68 0.583 0.917 0.255- 45 2.71 69 2.71 81 2.71 105 2.71 37 2.71 61 2.71 73 2.71 97 2.71
69 0.416 0.750 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 0.583 0.917 0.690- 67 2.49 47 2.71 71 2.71 83 2.71 107 2.71
71 0.416 0.750 0.636- 67 0.99 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 0.583 0.917 0.364- 45 2.71 69 2.71 81 2.71 105 2.71 41 2.71 65 2.71 77 2.71 101 2.71
7 2.81
73 0.750 0.084 0.201- 104 2.71 68 2.71 80 2.71 44 2.71
74 0.980 0.153 0.283- 80 1.36 9 1.39 81 2.38 104 2.43 84 2.57 1 2.64 21 2.77 8 2.81
75 0.750 0.084 0.527- 43 2.60 102 2.71 66 2.71 78 2.71 42 2.71 100 2.71 64 2.71 76 2.71
40 2.71
76 0.916 0.250 0.473- 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 0.750 0.084 0.418- 100 2.71 64 2.71 76 2.71 40 2.71 108 2.71 72 2.71 84 2.71 48 2.71
78 0.916 0.250 0.581- 43 1.51 26 1.53 31 1.61 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 0.030 0.055 0.670- 19 1.09 11 1.14 106 1.78 82 2.20 26 2.33 34 2.50 10 2.82 83 2.83
102 3.06 35 3.07
80 0.916 0.250 0.255- 74 1.36 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 0.750 0.084 0.309- 74 2.38 108 2.71 72 2.71 84 2.71 48 2.71 104 2.71 68 2.71 80 2.71
44 2.71
82 0.916 0.250 0.690- 19 2.17 79 2.20 23 2.71 11 2.71 95 2.71 83 2.71 31 3.05
83 0.750 0.084 0.636- 43 2.12 106 2.71 70 2.71 82 2.71 46 2.71 102 2.71 66 2.71 78 2.71
42 2.71 79 2.83 26 2.86
84 0.916 0.250 0.364- 50 2.26 74 2.57 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 0.750 0.417 0.201- 92 2.71 56 2.71 80 2.71 44 2.71
86 0.086 0.433 0.919- 91 2.85
87 0.750 0.417 0.527- 43 2.38 31 2.43 90 2.71 54 2.71 78 2.71 42 2.71 88 2.71 52 2.71
76 2.71 40 2.71
88 0.916 0.584 0.473- 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 0.750 0.417 0.418- 50 2.35 88 2.71 52 2.71 76 2.71 40 2.71 96 2.71 60 2.71 84 2.71
48 2.71
90 0.916 0.584 0.581- 31 1.73 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 0.820 0.344 0.957- 86 2.85 38 3.01
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
50 3.10
93 0.750 0.417 0.309- 50 0.82 96 2.71 60 2.71 84 2.71 48 2.71 92 2.71 56 2.71 80 2.71
44 2.71
94 0.916 0.584 0.690- 55 1.71 23 2.71 95 2.71 35 2.71 107 2.71 103 3.07 31 3.11
95 0.750 0.417 0.636- 31 1.68 43 1.84 103 2.08 55 2.09 94 2.71 58 2.71 82 2.71 46 2.71
90 2.71 54 2.71 78 2.71 42 2.71
96 0.916 0.584 0.364- 50 2.17 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 0.750 0.750 0.201- 104 2.71 92 2.71 68 2.71 56 2.71
98 0.380 0.701 0.070- 2 1.17
99 0.750 0.750 0.527- 102 2.71 90 2.71 66 2.71 54 2.71 100 2.71 88 2.71 64 2.71 52 2.71
100 0.916 0.917 0.473- 5 2.71 29 2.71 77 2.71 101 2.71 3 2.71 27 2.71 75 2.71 99 2.71
101 0.750 0.750 0.418- 100 2.71 88 2.71 64 2.71 52 2.71 108 2.71 72 2.71 96 2.71 60 2.71
102 0.916 0.917 0.581- 26 2.26 3 2.71 27 2.71 75 2.71 99 2.71 11 2.71 83 2.71 35 2.71
107 2.71 79 3.06
103 0.626 0.434 0.696- 58 1.48 55 1.49 46 1.78 95 2.08 59 2.63 94 3.07
104 0.916 0.917 0.255- 74 2.43 9 2.71 33 2.71 81 2.71 105 2.71 1 2.71 73 2.71 25 2.71
97 2.71
105 0.750 0.750 0.309- 108 2.71 96 2.71 72 2.71 60 2.71 104 2.71 92 2.71 68 2.71 56 2.71
106 0.916 0.917 0.690- 79 1.78 11 2.71 35 2.71 83 2.71 107 2.71 19 2.83
107 0.750 0.750 0.636- 55 2.57 106 2.71 94 2.71 70 2.71 58 2.71 102 2.71 90 2.71 66 2.71
54 2.71
108 0.916 0.917 0.364- 9 2.71 33 2.71 81 2.71 105 2.71 5 2.71 29 2.71 77 2.71 101 2.71
109 0.262 0.907 0.502- 28 0.86 63 2.18 30 2.29 39 2.32 27 2.35 3 2.48 7 2.72 64 3.13
16 3.15 65 3.17
-----------------------------------------------------------------------------
| |
| 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)
0.082854860 0.083805410 0.200631500
0.493064710 0.753165030 0.071535530
0.082854860 0.083805410 0.526983750
0.249521530 0.250472080 0.472592330
0.082854860 0.083805410 0.418200920
0.249521530 0.250472080 0.581375160
0.397275300 0.789037410 0.427745300
0.249521530 0.250472080 0.255026040
0.082854860 0.083805410 0.309418090
0.249521530 0.250472080 0.690157990
0.082854860 0.083805410 0.635766580
0.249521530 0.250472080 0.363809500
0.082854860 0.417138750 0.200631500
0.614554030 0.552179510 0.884515910
0.082854860 0.417138750 0.526983750
0.249521530 0.583805410 0.472592330
0.082854860 0.417138750 0.418200920
0.249521530 0.583805410 0.581375160
0.109719660 0.140523910 0.670406980
0.249521530 0.583805410 0.255026040
0.082854860 0.417138750 0.309418090
0.249521530 0.583805410 0.690157990
0.082854860 0.417138750 0.635766580
0.249521530 0.583805410 0.363809500
0.082854860 0.750472080 0.200631500
0.020962850 0.130576360 0.593226050
0.082854860 0.750472080 0.526983750
0.249521530 0.917138750 0.472592330
0.082854860 0.750472080 0.418200920
0.249521530 0.917138750 0.581375160
0.886725340 0.410380320 0.598675550
0.249521530 0.917138750 0.255026040
0.082854860 0.750472080 0.309418090
0.249521530 0.917138750 0.690157990
0.082854860 0.750472080 0.635766580
0.249521530 0.917138750 0.363809500
0.416188200 0.083805410 0.200631500
0.727652570 0.062412540 0.916721300
0.416188200 0.083805410 0.526983750
0.582854860 0.250472080 0.472592330
0.416188200 0.083805410 0.418200920
0.582854860 0.250472080 0.581375160
0.761242320 0.269511510 0.594034710
0.582854860 0.250472080 0.255026040
0.416188200 0.083805410 0.309418090
0.582854860 0.250472080 0.690157990
0.416188200 0.083805410 0.635766580
0.582854860 0.250472080 0.363809500
0.416188200 0.417138750 0.200631500
0.771720950 0.424283120 0.336776580
0.416188200 0.417138750 0.526983750
0.582854860 0.583805410 0.472592330
0.416188200 0.417138750 0.418200920
0.582854860 0.583805410 0.581375160
0.738908330 0.545662510 0.694944300
0.582854860 0.583805410 0.255026040
0.416188200 0.417138750 0.309418090
0.582854860 0.583805410 0.690157990
0.416188200 0.417138750 0.635766580
0.582854860 0.583805410 0.363809500
0.416188200 0.750472080 0.200631500
0.615216940 0.542366210 0.882991190
0.416188200 0.750472080 0.526983750
0.582854860 0.917138750 0.472592330
0.416188200 0.750472080 0.418200920
0.582854860 0.917138750 0.581375160
0.377130080 0.846788090 0.640636580
0.582854860 0.917138750 0.255026040
0.416188200 0.750472080 0.309418090
0.582854860 0.917138750 0.690157990
0.416188200 0.750472080 0.635766580
0.582854860 0.917138750 0.363809500
0.749521530 0.083805410 0.200631500
0.979784490 0.152967740 0.283030860
0.749521530 0.083805410 0.526983750
0.916188200 0.250472080 0.472592330
0.749521530 0.083805410 0.418200920
0.916188200 0.250472080 0.581375160
0.030159490 0.055428870 0.670217930
0.916188200 0.250472080 0.255026040
0.749521530 0.083805410 0.309418090
0.916188200 0.250472080 0.690157990
0.749521530 0.083805410 0.635766580
0.916188200 0.250472080 0.363809500
0.749521530 0.417138750 0.200631500
0.086181600 0.433461620 0.919238780
0.749521530 0.417138750 0.526983750
0.916188200 0.583805410 0.472592330
0.749521530 0.417138750 0.418200920
0.916188200 0.583805410 0.581375160
0.819601950 0.344454750 0.956581300
0.916188200 0.583805410 0.255026040
0.749521530 0.417138750 0.309418090
0.916188200 0.583805410 0.690157990
0.749521530 0.417138750 0.635766580
0.916188200 0.583805410 0.363809500
0.749521530 0.750472080 0.200631500
0.379654500 0.701259840 0.070370520
0.749521530 0.750472080 0.526983750
0.916188200 0.917138750 0.472592330
0.749521530 0.750472080 0.418200920
0.916188200 0.917138750 0.581375160
0.626375270 0.433840770 0.695668570
0.916188200 0.917138750 0.255026040
0.749521530 0.750472080 0.309418090
0.916188200 0.917138750 0.690157990
0.749521530 0.750472080 0.635766580
0.916188200 0.917138750 0.363809500
0.262242660 0.906565610 0.502000470
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)
0.08285486 0.08380541 0.20063150
0.49306471 0.75316503 0.07153553
0.08285486 0.08380541 0.52698375
0.24952153 0.25047208 0.47259233
0.08285486 0.08380541 0.41820092
0.24952153 0.25047208 0.58137516
0.39727530 0.78903741 0.42774530
0.24952153 0.25047208 0.25502604
0.08285486 0.08380541 0.30941809
0.24952153 0.25047208 0.69015799
0.08285486 0.08380541 0.63576658
0.24952153 0.25047208 0.36380950
0.08285486 0.41713875 0.20063150
0.61455403 0.55217951 0.88451591
0.08285486 0.41713875 0.52698375
0.24952153 0.58380541 0.47259233
0.08285486 0.41713875 0.41820092
0.24952153 0.58380541 0.58137516
0.10971966 0.14052391 0.67040698
0.24952153 0.58380541 0.25502604
0.08285486 0.41713875 0.30941809
0.24952153 0.58380541 0.69015799
0.08285486 0.41713875 0.63576658
0.24952153 0.58380541 0.36380950
0.08285486 0.75047208 0.20063150
0.02096285 0.13057636 0.59322605
0.08285486 0.75047208 0.52698375
0.24952153 0.91713875 0.47259233
0.08285486 0.75047208 0.41820092
0.24952153 0.91713875 0.58137516
0.88672534 0.41038032 0.59867555
0.24952153 0.91713875 0.25502604
0.08285486 0.75047208 0.30941809
0.24952153 0.91713875 0.69015799
0.08285486 0.75047208 0.63576658
0.24952153 0.91713875 0.36380950
0.41618820 0.08380541 0.20063150
0.72765257 0.06241254 0.91672130
0.41618820 0.08380541 0.52698375
0.58285486 0.25047208 0.47259233
0.41618820 0.08380541 0.41820092
0.58285486 0.25047208 0.58137516
0.76124232 0.26951151 0.59403471
0.58285486 0.25047208 0.25502604
0.41618820 0.08380541 0.30941809
0.58285486 0.25047208 0.69015799
0.41618820 0.08380541 0.63576658
0.58285486 0.25047208 0.36380950
0.41618820 0.41713875 0.20063150
0.77172095 0.42428312 0.33677658
0.41618820 0.41713875 0.52698375
0.58285486 0.58380541 0.47259233
0.41618820 0.41713875 0.41820092
0.58285486 0.58380541 0.58137516
0.73890833 0.54566251 0.69494430
0.58285486 0.58380541 0.25502604
0.41618820 0.41713875 0.30941809
0.58285486 0.58380541 0.69015799
0.41618820 0.41713875 0.63576658
0.58285486 0.58380541 0.36380950
0.41618820 0.75047208 0.20063150
0.61521694 0.54236621 0.88299119
0.41618820 0.75047208 0.52698375
0.58285486 0.91713875 0.47259233
0.41618820 0.75047208 0.41820092
0.58285486 0.91713875 0.58137516
0.37713008 0.84678809 0.64063658
0.58285486 0.91713875 0.25502604
0.41618820 0.75047208 0.30941809
0.58285486 0.91713875 0.69015799
0.41618820 0.75047208 0.63576658
0.58285486 0.91713875 0.36380950
0.74952153 0.08380541 0.20063150
0.97978449 0.15296774 0.28303086
0.74952153 0.08380541 0.52698375
0.91618820 0.25047208 0.47259233
0.74952153 0.08380541 0.41820092
0.91618820 0.25047208 0.58137516
0.03015949 0.05542887 0.67021793
0.91618820 0.25047208 0.25502604
0.74952153 0.08380541 0.30941809
0.91618820 0.25047208 0.69015799
0.74952153 0.08380541 0.63576658
0.91618820 0.25047208 0.36380950
0.74952153 0.41713875 0.20063150
0.08618160 0.43346162 0.91923878
0.74952153 0.41713875 0.52698375
0.91618820 0.58380541 0.47259233
0.74952153 0.41713875 0.41820092
0.91618820 0.58380541 0.58137516
0.81960195 0.34445475 0.95658130
0.91618820 0.58380541 0.25502604
0.74952153 0.41713875 0.30941809
0.91618820 0.58380541 0.69015799
0.74952153 0.41713875 0.63576658
0.91618820 0.58380541 0.36380950
0.74952153 0.75047208 0.20063150
0.37965450 0.70125984 0.07037052
0.74952153 0.75047208 0.52698375
0.91618820 0.91713875 0.47259233
0.74952153 0.75047208 0.41820092
0.91618820 0.91713875 0.58137516
0.62637527 0.43384077 0.69566857
0.91618820 0.91713875 0.25502604
0.74952153 0.75047208 0.30941809
0.91618820 0.91713875 0.69015799
0.74952153 0.75047208 0.63576658
0.91618820 0.91713875 0.36380950
0.26224266 0.90656561 0.50200047
position of ions in cartesian coordinates (Angst):
0.77855895 0.78749094 5.77684297
4.63316144 7.07723571 2.05974398
0.77855895 0.78749094 15.17360121
2.34466898 2.35360098 13.60749274
0.77855895 0.78749094 12.04138455
2.34466898 2.35360098 16.73970939
3.73306092 7.41431627 12.31619875
2.34466898 2.35360098 7.34304128
0.77855895 0.78749094 8.90916789
2.34466898 2.35360098 19.87192605
0.77855895 0.78749094 18.30581787
2.34466898 2.35360098 10.47527608
0.77855895 3.91971101 5.77684297
5.77475527 5.18864311 25.46813195
0.77855895 3.91971101 15.17360121
2.34466898 5.48582094 13.60749274
0.77855895 3.91971101 12.04138455
2.34466898 5.48582094 16.73970939
1.03099834 1.32045540 19.30322930
2.34466898 5.48582094 7.34304128
0.77855895 3.91971101 8.90916789
2.34466898 5.48582094 19.87192605
0.77855895 3.91971101 18.30581787
2.34466898 5.48582094 10.47527608
0.77855895 7.05193098 5.77684297
0.19698077 1.22698166 17.08093563
0.77855895 7.05193098 15.17360121
2.34466898 8.61804101 13.60749274
0.77855895 7.05193098 12.04138455
2.34466898 8.61804101 16.73970939
8.33225653 3.85620434 17.23784471
2.34466898 8.61804101 7.34304128
0.77855895 7.05193098 8.90916789
2.34466898 8.61804101 19.87192605
0.77855895 7.05193098 18.30581787
2.34466898 8.61804101 10.47527608
3.91077901 0.78749094 5.77684297
6.83750380 0.58646942 26.39543141
3.91077901 0.78749094 15.17360121
5.47688895 2.35360098 13.60749274
3.91077901 0.78749094 12.04138455
5.47688895 2.35360098 16.73970939
7.15313526 2.53250803 17.10421962
5.47688895 2.35360098 7.34304128
3.91077901 0.78749094 8.90916789
5.47688895 2.35360098 19.87192605
3.91077901 0.78749094 18.30581787
5.47688895 2.35360098 10.47527608
3.91077901 3.91971101 5.77684297
7.25159938 3.98684422 9.69690910
3.91077901 3.91971101 15.17360121
5.47688895 5.48582094 13.60749274
3.91077901 3.91971101 12.04138455
5.47688895 5.48582094 16.73970939
6.94327035 5.12740508 20.00973971
5.47688895 5.48582094 7.34304128
3.91077901 3.91971101 8.90916789
5.47688895 5.48582094 19.87192605
3.91077901 3.91971101 18.30581787
5.47688895 5.48582094 10.47527608
3.91077901 7.05193098 5.77684297
5.78098441 5.09643087 25.42423023
3.91077901 7.05193098 15.17360121
5.47688895 8.61804101 13.60749274
3.91077901 7.05193098 12.04138455
5.47688895 8.61804101 16.73970939
3.54376314 7.95697977 18.44604124
5.47688895 8.61804101 7.34304128
3.91077901 7.05193098 8.90916789
5.47688895 8.61804101 19.87192605
3.91077901 7.05193098 18.30581787
5.47688895 8.61804101 10.47527608
7.04299898 0.78749094 5.77684297
9.20670173 1.43738584 8.14939246
7.04299898 0.78749094 15.17360121
8.60910901 2.35360098 13.60749274
7.04299898 0.78749094 12.04138455
8.60910901 2.35360098 16.73970939
0.28339847 0.52084625 19.29778592
8.60910901 2.35360098 7.34304128
7.04299898 0.78749094 8.90916789
8.60910901 2.35360098 19.87192605
7.04299898 0.78749094 18.30581787
8.60910901 2.35360098 10.47527608
7.04299898 3.91971101 5.77684297
0.80981919 4.07309147 26.46791796
7.04299898 3.91971101 15.17360121
8.60910901 5.48582094 13.60749274
7.04299898 3.91971101 12.04138455
8.60910901 5.48582094 16.73970939
7.70152086 3.23672417 27.54313235
8.60910901 5.48582094 7.34304128
7.04299898 3.91971101 8.90916789
8.60910901 5.48582094 19.87192605
7.04299898 3.91971101 18.30581787
8.60910901 5.48582094 10.47527608
7.04299898 7.05193098 5.77684297
3.56748425 6.58950029 2.02619949
7.04299898 7.05193098 15.17360121
8.60910901 8.61804101 13.60749274
7.04299898 7.05193098 12.04138455
8.60910901 8.61804101 16.73970939
5.88583544 4.07665421 20.03059384
8.60910901 8.61804101 7.34304128
7.04299898 7.05193098 8.90916789
8.60910901 8.61804101 19.87192605
7.04299898 7.05193098 18.30581787
8.60910901 8.61804101 10.47527608
2.46420511 8.51868880 14.45425013
--------------------------------------------------------------------------------------------------------
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 436013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22860. kBytes
fftplans : 10400. kBytes
grid : 22187. kBytes
one-center: 1695. kBytes
wavefun : 348871. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 23 NGZ = 73
(NGX = 72 NGY = 72 NGZ =224)
gives a total of 38617 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1526.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1205
Maximum index for augmentation-charges 624 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.2473: real time 0.2472
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4058: real time 0.4057
SETDIJ: cpu time 0.1079: real time 0.1079
EDDAV: cpu time 152.8471: real time 153.0089
DOS: cpu time 0.0059: real time 0.0059
--------------------------------------------
LOOP: cpu time 153.3685: real time 153.5302
eigenvalue-minimisations : 9656
total energy-change (2. order) : 0.4210027E+05 (-0.7506255E+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 = 694868.38967899
-Hartree energ DENC = -856572.23248096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7464.60979414
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00846323
eigenvalues EBANDS = -17206.02537016
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42100.27386245 eV
energy without entropy = 42100.28232568 energy(sigma->0) = 42100.27668353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 113.3231: real time 113.3899
DOS: cpu time 0.0073: real time 0.0073
--------------------------------------------
LOOP: cpu time 113.3307: real time 113.3975
eigenvalue-minimisations : 7944
total energy-change (2. order) :-0.1463213E+05 (-0.1410196E+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 = 694868.38967899
-Hartree energ DENC = -856572.23248096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7464.60979414
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = -0.00393774
eigenvalues EBANDS = -31838.16045611
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 27468.14330199 eV
energy without entropy = 27468.14723974 energy(sigma->0) = 27468.14461458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 131.5662: real time 131.6678
DOS: cpu time 0.0055: real time 0.0055
--------------------------------------------
LOOP: cpu time 131.5720: real time 131.6736
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.7916600E+03 (-0.7525328E+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 = 694868.38967899
-Hartree energ DENC = -856572.23248096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7464.60979414
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.02056910
eigenvalues EBANDS = -32629.84496658
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26676.48329836 eV
energy without entropy = 26676.46272926 energy(sigma->0) = 26676.47644199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 117.8203: real time 117.8932
DOS: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 117.8435: real time 117.9164
eigenvalue-minimisations : 9016
total energy-change (2. order) :-0.3401503E+02 (-0.3277954E+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 = 694868.38967899
-Hartree energ DENC = -856572.23248096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7464.60979414
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.04237657
eigenvalues EBANDS = -32663.88180003
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26642.46827239 eV
energy without entropy = 26642.42589582 energy(sigma->0) = 26642.45414686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 124.9543: real time 125.0124
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5857: real time 0.5926
MIXING: cpu time 0.0076: real time 0.0076
--------------------------------------------
LOOP: cpu time 125.5523: real time 125.6172
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.2000692E+01 (-0.1970658E+01)
number of electron 1526.0005711 magnetization
augmentation part 301.0725498 magnetization
Broyden mixing:
rms(total) = 0.24619E+03 rms(broyden)= 0.24619E+03
rms(prec ) = 0.24640E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -856572.23248096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7464.60979414
PAW double counting = 163333.52382866 -161374.45513553
entropy T*S EENTRO = 0.04161469
eigenvalues EBANDS = -32665.88173037
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26640.46758016 eV
energy without entropy = 26640.42596548 energy(sigma->0) = 26640.45370860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.1629: real time 0.1629
SETDIJ: cpu time 0.0647: real time 0.0646
EDDAV: cpu time 128.9671: real time 129.0132
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5600: real time 0.5668
MIXING: cpu time 0.0069: real time 0.0069
--------------------------------------------
LOOP: cpu time 129.7653: real time 129.8181
eigenvalue-minimisations : 11376
total energy-change (2. order) :-0.6287662E+04 (-0.5881137E+04)
number of electron 1526.0006207 magnetization
augmentation part 262.1728055 magnetization
Broyden mixing:
rms(total) = 0.14782E+03 rms(broyden)= 0.14782E+03
rms(prec ) = 0.16360E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8208
0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -871010.63435589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7440.43884535
PAW double counting = 1411546.75904926 -1409674.12980916
entropy T*S EENTRO = -0.05686864
eigenvalues EBANDS = -24404.43249441
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20352.80605605 eV
energy without entropy = 20352.86292469 energy(sigma->0) = 20352.82501226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.1611: real time 0.1611
SETDIJ: cpu time 0.0634: real time 0.0633
EDDAV: cpu time 131.9784: real time 132.0369
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.4969: real time 0.5028
MIXING: cpu time 0.0071: real time 0.0071
--------------------------------------------
LOOP: cpu time 132.7106: real time 132.7750
eigenvalue-minimisations : 11552
total energy-change (2. order) :-0.5071159E+05 (-0.1129497E+06)
number of electron 1526.0008300 magnetization
augmentation part 303.8730804 magnetization
Broyden mixing:
rms(total) = 0.23581E+03 rms(broyden)= 0.23580E+03
rms(prec ) = 0.25705E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.1070 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -799544.85920830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7362.21967237
PAW double counting = 2002012.35683541 -2000295.35311168
entropy T*S EENTRO = -0.02286142
eigenvalues EBANDS = -146347.98596934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30358.78295342 eV
energy without entropy = -30358.76009201 energy(sigma->0) = -30358.77533295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.1509: real time 0.1509
SETDIJ: cpu time 0.0730: real time 0.0730
EDDAV: cpu time 124.0840: real time 124.1476
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.4993: real time 0.5063
MIXING: cpu time 0.0084: real time 0.0084
--------------------------------------------
LOOP: cpu time 124.8189: real time 124.8894
eigenvalue-minimisations : 10964
total energy-change (2. order) : 0.3439649E+05 (-0.8663704E+04)
number of electron 1526.0008822 magnetization
augmentation part 334.2715954 magnetization
Broyden mixing:
rms(total) = 0.19264E+03 rms(broyden)= 0.19264E+03
rms(prec ) = 0.20579E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
1.3352 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -798513.09362192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7245.94837591
PAW double counting = 2789145.64540642 -2787642.55821982
entropy T*S EENTRO = -0.00120693
eigenvalues EBANDS = -112653.09850602
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4037.70391717 eV
energy without entropy = 4037.70512410 energy(sigma->0) = 4037.70431948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.1545: real time 0.1545
SETDIJ: cpu time 0.0567: real time 0.0567
EDDAV: cpu time 131.3503: real time 131.3943
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.5143: real time 0.5216
MIXING: cpu time 0.0099: real time 0.0099
--------------------------------------------
LOOP: cpu time 132.0912: real time 132.1425
eigenvalue-minimisations : 11976
total energy-change (2. order) : 0.1107224E+05 (-0.4924549E+04)
number of electron 1526.0008766 magnetization
augmentation part 342.2836583 magnetization
Broyden mixing:
rms(total) = 0.22621E+03 rms(broyden)= 0.22621E+03
rms(prec ) = 0.23538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
2.1917 0.3771 0.3771 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -812171.60380620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.31424647
PAW double counting = 3378152.15515750 -3376665.40735972
entropy T*S EENTRO = 0.00608343
eigenvalues EBANDS = -87876.37955291
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15109.94645810 eV
energy without entropy = 15109.94037467 energy(sigma->0) = 15109.94443029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.1733: real time 0.1732
SETDIJ: cpu time 0.0601: real time 0.0601
EDDAV: cpu time 127.5556: real time 127.6041
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 0.5938: real time 0.6005
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 128.4005: real time 128.4556
eigenvalue-minimisations : 10888
total energy-change (2. order) : 0.5792548E+04 (-0.3057380E+04)
number of electron 1526.0009148 magnetization
augmentation part 344.4035042 magnetization
Broyden mixing:
rms(total) = 0.13323E+03 rms(broyden)= 0.13322E+03
rms(prec ) = 0.13645E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.2006 0.4263 0.4263 0.3973 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -811125.44918458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7199.09547885
PAW double counting = 5107861.68490919 -5106341.74292854
entropy T*S EENTRO = 0.01163297
eigenvalues EBANDS = -83145.96666235
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20902.49493508 eV
energy without entropy = 20902.48330211 energy(sigma->0) = 20902.49105742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2033: real time 0.2033
SETDIJ: cpu time 0.0778: real time 0.0778
EDDAV: cpu time 130.3770: real time 130.4355
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5567: real time 0.5647
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 131.2342: real time 131.3006
eigenvalue-minimisations : 11240
total energy-change (2. order) : 0.4674411E+03 (-0.1459554E+04)
number of electron 1526.0009172 magnetization
augmentation part 336.2704113 magnetization
Broyden mixing:
rms(total) = 0.74159E+02 rms(broyden)= 0.74157E+02
rms(prec ) = 0.84558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
2.2865 0.5222 0.5222 0.4345 0.4345 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -816597.12863809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7216.22419125
PAW double counting = 5021355.15553981 -5019793.22886839
entropy T*S EENTRO = -0.01611316
eigenvalues EBANDS = -77265.93181423
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21369.93598674 eV
energy without entropy = 21369.95209989 energy(sigma->0) = 21369.94135779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2895: real time 0.2895
SETDIJ: cpu time 0.0490: real time 0.0490
EDDAV: cpu time 122.9764: real time 123.0321
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5323: real time 0.5396
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 123.8628: real time 123.9257
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.4063479E+04 (-0.8397559E+04)
number of electron 1526.0008333 magnetization
augmentation part 324.6156934 magnetization
Broyden mixing:
rms(total) = 0.14287E+03 rms(broyden)= 0.14287E+03
rms(prec ) = 0.15586E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6412
2.2960 0.5297 0.5297 0.4368 0.4368 0.2140 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -827749.87725284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7257.43021069
PAW double counting = 5129115.06665182 -5127443.46445391
entropy T*S EENTRO = -0.02788865
eigenvalues EBANDS = -70327.53189091
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17306.45706573 eV
energy without entropy = 17306.48495438 energy(sigma->0) = 17306.46636195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.1765: real time 0.1764
SETDIJ: cpu time 0.0964: real time 0.0964
EDDAV: cpu time 118.7310: real time 118.7829
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5590: real time 0.5683
MIXING: cpu time 0.0121: real time 0.0121
--------------------------------------------
LOOP: cpu time 119.5792: real time 119.6402
eigenvalue-minimisations : 10080
total energy-change (2. order) : 0.9980088E+03 (-0.1081002E+04)
number of electron 1526.0008397 magnetization
augmentation part 332.7209786 magnetization
Broyden mixing:
rms(total) = 0.14592E+03 rms(broyden)= 0.14591E+03
rms(prec ) = 0.15927E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.3394 0.5101 0.5101 0.4380 0.4380 0.2101 0.1745 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -829251.31781719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7260.23862749
PAW double counting = 5139425.07182728 -5137749.27082376
entropy T*S EENTRO = 0.00031232
eigenvalues EBANDS = -67835.11798665
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18304.46582902 eV
energy without entropy = 18304.46551670 energy(sigma->0) = 18304.46572491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.1661: real time 0.1660
SETDIJ: cpu time 0.0642: real time 0.0642
EDDAV: cpu time 111.4435: real time 111.4998
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5514: real time 0.5586
MIXING: cpu time 0.0146: real time 0.0146
--------------------------------------------
LOOP: cpu time 112.2435: real time 112.3068
eigenvalue-minimisations : 9496
total energy-change (2. order) : 0.8124438E+03 (-0.7452136E+02)
number of electron 1526.0008584 magnetization
augmentation part 332.8034115 magnetization
Broyden mixing:
rms(total) = 0.13775E+03 rms(broyden)= 0.13775E+03
rms(prec ) = 0.15134E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5817
2.3640 0.4876 0.4876 0.4298 0.4298 0.3196 0.3196 0.2228 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -829097.55362708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7269.77251893
PAW double counting = 5173503.14373223 -5171796.93539294
entropy T*S EENTRO = -0.04697288
eigenvalues EBANDS = -67216.33236327
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19116.90958453 eV
energy without entropy = 19116.95655741 energy(sigma->0) = 19116.92524216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2080: real time 0.2079
SETDIJ: cpu time 0.0500: real time 0.0500
EDDAV: cpu time 121.8867: real time 121.9446
DOS: cpu time 0.0077: real time 0.0077
CHARGE: cpu time 0.5766: real time 0.5849
MIXING: cpu time 0.0169: real time 0.0169
--------------------------------------------
LOOP: cpu time 122.7463: real time 122.8125
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.2944530E+04 (-0.3736935E+02)
number of electron 1526.0008748 magnetization
augmentation part 330.4412622 magnetization
Broyden mixing:
rms(total) = 0.10183E+03 rms(broyden)= 0.10182E+03
rms(prec ) = 0.11282E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5451
2.3310 0.3766 0.3766 0.4846 0.4846 0.4215 0.4215 0.2113 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -829070.45734080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7280.41540608
PAW double counting = 5221288.79136799 -5219553.31375525
entropy T*S EENTRO = -0.06514352
eigenvalues EBANDS = -64338.79313506
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22061.43908897 eV
energy without entropy = 22061.50423248 energy(sigma->0) = 22061.46080347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2228: real time 0.2227
SETDIJ: cpu time 0.2883: real time 0.2882
EDDAV: cpu time 118.4829: real time 118.5588
DOS: cpu time 0.0068: real time 0.0068
CHARGE: cpu time 0.7048: real time 0.7167
MIXING: cpu time 0.0277: real time 0.0277
--------------------------------------------
LOOP: cpu time 119.7339: real time 119.8215
eigenvalue-minimisations : 9848
total energy-change (2. order) : 0.2516077E+04 (-0.4398366E+03)
number of electron 1526.0008033 magnetization
augmentation part 318.8900587 magnetization
Broyden mixing:
rms(total) = 0.59866E+02 rms(broyden)= 0.59865E+02
rms(prec ) = 0.63294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
2.2329 0.4093 0.4093 0.4707 0.4707 0.4149 0.4149 0.2905 0.2905 0.2765
0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -829982.45311020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7296.89771907
PAW double counting = 5126091.09354081 -5124317.92328664
entropy T*S EENTRO = -0.01761039
eigenvalues EBANDS = -60964.94329859
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24577.51564360 eV
energy without entropy = 24577.53325399 energy(sigma->0) = 24577.52151373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2055: real time 0.2054
SETDIJ: cpu time 0.0763: real time 0.0763
EDDAV: cpu time 120.1693: real time 120.2675
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.5820: real time 0.5889
MIXING: cpu time 0.0184: real time 0.0184
--------------------------------------------
LOOP: cpu time 121.0588: real time 121.1639
eigenvalue-minimisations : 10184
total energy-change (2. order) : 0.1096815E+03 (-0.2487517E+03)
number of electron 1526.0007594 magnetization
augmentation part 315.4649939 magnetization
Broyden mixing:
rms(total) = 0.54662E+02 rms(broyden)= 0.54661E+02
rms(prec ) = 0.56623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
2.2245 0.4719 0.4719 0.4574 0.4574 0.3969 0.3969 0.4156 0.4156 0.2038
0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -831933.74733822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7297.04664533
PAW double counting = 5017349.52075942 -5015577.28629594
entropy T*S EENTRO = -0.01532954
eigenvalues EBANDS = -58903.18299573
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24687.19713486 eV
energy without entropy = 24687.21246440 energy(sigma->0) = 24687.20224471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2296: real time 0.2296
SETDIJ: cpu time 0.0728: real time 0.0728
EDDAV: cpu time 125.5684: real time 125.6758
DOS: cpu time 0.0061: real time 0.0061
CHARGE: cpu time 0.7287: real time 0.7364
MIXING: cpu time 0.0131: real time 0.0131
--------------------------------------------
LOOP: cpu time 126.6194: real time 126.7345
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.9531141E+03 (-0.5676068E+02)
number of electron 1526.0008722 magnetization
augmentation part 325.6083865 magnetization
Broyden mixing:
rms(total) = 0.66266E+02 rms(broyden)= 0.66265E+02
rms(prec ) = 0.75287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
2.2357 0.5499 0.5499 0.4753 0.4753 0.4189 0.4189 0.4122 0.4122 0.2163
0.2163 0.2164 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -831608.78125157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7288.93985574
PAW double counting = 4948658.23457123 -4946910.31818280
entropy T*S EENTRO = 0.00229568
eigenvalues EBANDS = -60148.85592554
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23734.08305228 eV
energy without entropy = 23734.08075660 energy(sigma->0) = 23734.08228705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.1662: real time 0.1662
SETDIJ: cpu time 0.0652: real time 0.0652
EDDAV: cpu time 120.4094: real time 120.5469
DOS: cpu time 0.0054: real time 0.0054
CHARGE: cpu time 0.6471: real time 0.6548
MIXING: cpu time 0.0223: real time 0.0223
--------------------------------------------
LOOP: cpu time 121.3162: real time 121.4612
eigenvalue-minimisations : 9432
total energy-change (2. order) : 0.6288987E+03 (-0.3285135E+02)
number of electron 1526.0009394 magnetization
augmentation part 331.9131700 magnetization
Broyden mixing:
rms(total) = 0.61373E+02 rms(broyden)= 0.61371E+02
rms(prec ) = 0.70341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
2.2984 0.6732 0.6732 0.4367 0.4367 0.4519 0.4519 0.4101 0.4101 0.2021
0.2583 0.2583 0.2259 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -834453.19420334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7282.31233996
PAW double counting = 4920491.90384507 -4918764.24676928
entropy T*S EENTRO = 0.00340135
eigenvalues EBANDS = -56648.65855963
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24362.98174365 eV
energy without entropy = 24362.97834231 energy(sigma->0) = 24362.98060987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2282: real time 0.2281
SETDIJ: cpu time 0.0904: real time 0.0904
EDDAV: cpu time 118.9725: real time 119.0544
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 0.6269: real time 0.6353
MIXING: cpu time 0.0207: real time 0.0207
--------------------------------------------
LOOP: cpu time 119.9440: real time 120.0343
eigenvalue-minimisations : 9112
total energy-change (2. order) :-0.6738946E+03 (-0.3032728E+02)
number of electron 1526.0009041 magnetization
augmentation part 332.0487553 magnetization
Broyden mixing:
rms(total) = 0.65771E+02 rms(broyden)= 0.65770E+02
rms(prec ) = 0.75062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
2.3440 0.8098 0.8098 0.4961 0.4961 0.4089 0.4089 0.4048 0.4048 0.2969
0.2969 0.2777 0.2777 0.2036 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -832925.25540841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7276.35832615
PAW double counting = 4994898.88322341 -4993193.82007590
entropy T*S EENTRO = 0.02771299
eigenvalues EBANDS = -58821.96828091
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23689.08718686 eV
energy without entropy = 23689.05947387 energy(sigma->0) = 23689.07794920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2136: real time 0.2137
SETDIJ: cpu time 0.0943: real time 0.0943
EDDAV: cpu time 124.2977: real time 124.3779
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 0.9457: real time 0.9516
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 125.5778: real time 125.6638
eigenvalue-minimisations : 9480
total energy-change (2. order) :-0.1645100E+03 (-0.1028679E+02)
number of electron 1526.0009158 magnetization
augmentation part 334.1915932 magnetization
Broyden mixing:
rms(total) = 0.69292E+02 rms(broyden)= 0.69291E+02
rms(prec ) = 0.79561E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5131
2.3434 0.8259 0.8259 0.5049 0.5049 0.4024 0.4024 0.4050 0.4050 0.3084
0.3084 0.2737 0.2737 0.2037 0.1669 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -833429.61524097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7275.24904687
PAW double counting = 5013116.00503510 -5011416.36595007
entropy T*S EENTRO = -0.03810089
eigenvalues EBANDS = -58475.51927076
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23524.57720882 eV
energy without entropy = 23524.61530971 energy(sigma->0) = 23524.58990912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2198: real time 0.2197
SETDIJ: cpu time 0.1035: real time 0.1035
EDDAV: cpu time 120.7256: real time 120.8181
DOS: cpu time 0.0052: real time 0.0052
CHARGE: cpu time 0.6313: real time 0.6385
MIXING: cpu time 0.0247: real time 0.0249
--------------------------------------------
LOOP: cpu time 121.7107: real time 121.8103
eigenvalue-minimisations : 9280
total energy-change (2. order) :-0.9917841E+02 (-0.2367349E+01)
number of electron 1526.0009035 magnetization
augmentation part 332.0481391 magnetization
Broyden mixing:
rms(total) = 0.69048E+02 rms(broyden)= 0.69047E+02
rms(prec ) = 0.79004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5063
2.3487 0.8796 0.8796 0.5140 0.5140 0.3996 0.3996 0.3989 0.3989 0.3163
0.3163 0.2797 0.2797 0.2031 0.1703 0.1543 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -832906.67822380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7275.07247834
PAW double counting = 5016721.12965556 -5015021.76079088
entropy T*S EENTRO = 0.00187410
eigenvalues EBANDS = -59097.22788056
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23425.39880229 eV
energy without entropy = 23425.39692819 energy(sigma->0) = 23425.39817759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2166: real time 0.2165
SETDIJ: cpu time 0.1143: real time 0.1143
EDDAV: cpu time 111.4159: real time 111.4913
DOS: cpu time 0.0051: real time 0.0051
CHARGE: cpu time 0.6424: real time 0.6501
MIXING: cpu time 0.0286: real time 0.0286
--------------------------------------------
LOOP: cpu time 112.4234: real time 112.5064
eigenvalue-minimisations : 8488
total energy-change (2. order) :-0.1643983E+03 (-0.2265179E+01)
number of electron 1526.0009141 magnetization
augmentation part 333.1339774 magnetization
Broyden mixing:
rms(total) = 0.70771E+02 rms(broyden)= 0.70771E+02
rms(prec ) = 0.80816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4783
2.3487 0.8794 0.8794 0.5141 0.5141 0.3997 0.3997 0.3989 0.3989 0.3164
0.3164 0.2797 0.2797 0.2031 0.1704 0.1541 0.1541 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -833096.08099864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7274.49762269
PAW double counting = 5011826.30442010 -5010131.91622179
entropy T*S EENTRO = -0.06088919
eigenvalues EBANDS = -59066.60516733
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23261.00045538 eV
energy without entropy = 23261.06134457 energy(sigma->0) = 23261.02075178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2214: real time 0.2214
SETDIJ: cpu time 0.0961: real time 0.0961
EDDAV: cpu time 116.7771: real time 116.8594
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.6531: real time 0.6596
MIXING: cpu time 0.0281: real time 0.0281
--------------------------------------------
LOOP: cpu time 117.7813: real time 117.8701
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.9344494E+02 (-0.1361363E+01)
number of electron 1526.0009164 magnetization
augmentation part 332.7432274 magnetization
Broyden mixing:
rms(total) = 0.72212E+02 rms(broyden)= 0.72212E+02
rms(prec ) = 0.81952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
2.3220 1.0160 1.0160 0.4420 0.4420 0.5040 0.5040 0.4546 0.4546 0.4049
0.4049 0.3008 0.3008 0.2700 0.2700 0.2286 0.2286 0.2018 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -832919.53345711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7273.68686735
PAW double counting = 5011698.77803914 -5010005.95167843
entropy T*S EENTRO = -0.01852188
eigenvalues EBANDS = -59147.37754011
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23354.44539850 eV
energy without entropy = 23354.46392038 energy(sigma->0) = 23354.45157246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2240: real time 0.2240
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 114.2356: real time 114.3122
DOS: cpu time 0.0045: real time 0.0045
CHARGE: cpu time 0.5967: real time 0.6043
MIXING: cpu time 0.0263: real time 0.0263
--------------------------------------------
LOOP: cpu time 115.1870: real time 115.2712
eigenvalue-minimisations : 8736
total energy-change (2. order) : 0.2951545E+03 (-0.1728645E+02)
number of electron 1526.0008840 magnetization
augmentation part 331.6613533 magnetization
Broyden mixing:
rms(total) = 0.60172E+02 rms(broyden)= 0.60171E+02
rms(prec ) = 0.68386E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5660
2.3607 1.3154 1.3154 0.6531 0.6531 0.4307 0.4307 0.4818 0.4818 0.3846
0.3846 0.3512 0.3512 0.3165 0.3165 0.2307 0.2307 0.2297 0.2013 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -832867.93553196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7279.80515067
PAW double counting = 4994621.41252690 -4992918.57720385
entropy T*S EENTRO = -0.00422711
eigenvalues EBANDS = -58919.96253141
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23649.59987278 eV
energy without entropy = 23649.60409989 energy(sigma->0) = 23649.60128181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2010: real time 0.2010
SETDIJ: cpu time 0.0873: real time 0.0873
EDDAV: cpu time 113.7439: real time 113.8668
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 0.6394: real time 0.6458
MIXING: cpu time 0.0264: real time 0.0264
--------------------------------------------
LOOP: cpu time 114.7026: real time 114.8318
eigenvalue-minimisations : 8680
total energy-change (2. order) : 0.4652775E+03 (-0.3072138E+02)
number of electron 1526.0008813 magnetization
augmentation part 331.9789456 magnetization
Broyden mixing:
rms(total) = 0.54212E+02 rms(broyden)= 0.54211E+02
rms(prec ) = 0.63018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
2.3566 1.4016 1.4016 0.7485 0.7485 0.4274 0.4274 0.4701 0.4701 0.3900
0.3900 0.3693 0.3693 0.3079 0.3079 0.2360 0.2360 0.2233 0.2233 0.2041
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -835794.06989372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7294.17370990
PAW double counting = 5071261.21042152 -5069538.54066697
entropy T*S EENTRO = -0.03417823
eigenvalues EBANDS = -55562.72373390
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24114.87734814 eV
energy without entropy = 24114.91152636 energy(sigma->0) = 24114.88874088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.1973: real time 0.1973
SETDIJ: cpu time 0.0759: real time 0.0759
EDDAV: cpu time 106.5242: real time 106.5902
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5713: real time 0.5790
MIXING: cpu time 0.0214: real time 0.0214
--------------------------------------------
LOOP: cpu time 107.3947: real time 107.4683
eigenvalue-minimisations : 8488
total energy-change (2. order) : 0.6925002E+03 (-0.1994511E+02)
number of electron 1526.0008524 magnetization
augmentation part 328.8956758 magnetization
Broyden mixing:
rms(total) = 0.48794E+02 rms(broyden)= 0.48793E+02
rms(prec ) = 0.56579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
2.3453 1.4526 1.4526 0.8842 0.8842 0.4259 0.4259 0.4812 0.4812 0.4140
0.4140 0.3233 0.3233 0.3550 0.3550 0.2375 0.2375 0.2865 0.2865 0.2580
0.2001 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -839472.33235350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7302.54569143
PAW double counting = 5104841.95154652 -5103120.61088118
entropy T*S EENTRO = -0.00738820
eigenvalues EBANDS = -51199.03079491
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24807.37750970 eV
energy without entropy = 24807.38489790 energy(sigma->0) = 24807.37997243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.1623: real time 0.1623
SETDIJ: cpu time 0.0638: real time 0.0638
EDDAV: cpu time 101.0544: real time 101.1168
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5826: real time 0.5923
MIXING: cpu time 0.0229: real time 0.0229
--------------------------------------------
LOOP: cpu time 101.8907: real time 101.9626
eigenvalue-minimisations : 8432
total energy-change (2. order) : 0.4375051E+03 (-0.2866273E+02)
number of electron 1526.0008398 magnetization
augmentation part 332.6717606 magnetization
Broyden mixing:
rms(total) = 0.55049E+02 rms(broyden)= 0.55047E+02
rms(prec ) = 0.62637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
2.3615 1.4495 1.4495 0.9098 0.9098 0.4255 0.4255 0.4980 0.4980 0.4169
0.4169 0.3438 0.3438 0.3269 0.3269 0.2357 0.2357 0.3033 0.3033 0.2684
0.1994 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -845180.34307987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7310.23625597
PAW double counting = 5085680.63306618 -5083971.19001700
entropy T*S EENTRO = -0.03324342
eigenvalues EBANDS = -45049.28211033
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25244.88256106 eV
energy without entropy = 25244.91580448 energy(sigma->0) = 25244.89364220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.1644: real time 0.1644
SETDIJ: cpu time 0.0638: real time 0.0639
EDDAV: cpu time 113.4657: real time 113.5355
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.6107: real time 0.6185
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 114.3353: real time 114.4129
eigenvalue-minimisations : 9328
total energy-change (2. order) : 0.3079597E+03 (-0.1671819E+02)
number of electron 1526.0008359 magnetization
augmentation part 329.7076900 magnetization
Broyden mixing:
rms(total) = 0.53388E+02 rms(broyden)= 0.53387E+02
rms(prec ) = 0.59392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5431
2.3615 1.4488 1.4488 0.9101 0.9101 0.4255 0.4255 0.4980 0.4980 0.4165
0.4165 0.3439 0.3439 0.3262 0.3262 0.2357 0.2357 0.3032 0.3032 0.2687
0.1993 0.1904 0.1904 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846800.90068531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.69456044
PAW double counting = 5085639.73521590 -5083926.93001513
entropy T*S EENTRO = -0.02216650
eigenvalues EBANDS = -43127.59638004
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25552.84221890 eV
energy without entropy = 25552.86438540 energy(sigma->0) = 25552.84960774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.1671: real time 0.1670
SETDIJ: cpu time 0.0647: real time 0.0647
EDDAV: cpu time 124.1966: real time 124.2794
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.5469: real time 0.5539
MIXING: cpu time 0.0284: real time 0.0284
--------------------------------------------
LOOP: cpu time 125.0085: real time 125.0983
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.1275929E+03 (-0.6155593E+02)
number of electron 1526.0007935 magnetization
augmentation part 326.3639253 magnetization
Broyden mixing:
rms(total) = 0.53228E+02 rms(broyden)= 0.53227E+02
rms(prec ) = 0.58880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5257
2.3299 1.4577 1.4577 0.9010 0.9010 0.5014 0.5014 0.4253 0.4253 0.4144
0.4144 0.3464 0.3464 0.3217 0.3217 0.2350 0.2350 0.2973 0.2973 0.2647
0.1977 0.1977 0.1554 0.1554 0.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846874.88433829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7314.05352111
PAW double counting = 5084132.09048710 -5082419.16802490
entropy T*S EENTRO = -0.02683575
eigenvalues EBANDS = -43181.67714099
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25425.24935781 eV
energy without entropy = 25425.27619356 energy(sigma->0) = 25425.25830306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.1659: real time 0.1659
SETDIJ: cpu time 0.0654: real time 0.0653
EDDAV: cpu time 120.2949: real time 120.3522
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5955: real time 0.6041
MIXING: cpu time 0.0280: real time 0.0280
--------------------------------------------
LOOP: cpu time 121.1543: real time 121.2201
eigenvalue-minimisations : 9840
total energy-change (2. order) :-0.6631790E+02 (-0.5975314E+02)
number of electron 1526.0007723 magnetization
augmentation part 325.9625289 magnetization
Broyden mixing:
rms(total) = 0.52824E+02 rms(broyden)= 0.52823E+02
rms(prec ) = 0.58203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
2.3330 1.4579 1.4579 0.8988 0.8988 0.5006 0.5006 0.4253 0.4253 0.4143
0.4143 0.3449 0.3449 0.3222 0.3222 0.2352 0.2352 0.2981 0.2981 0.2660
0.1974 0.1974 0.1415 0.1415 0.0480 0.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846940.61543879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.62536787
PAW double counting = 5074008.44791011 -5072294.01568591
entropy T*S EENTRO = 0.03617644
eigenvalues EBANDS = -43183.40856402
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25358.93145523 eV
energy without entropy = 25358.89527879 energy(sigma->0) = 25358.91939642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.3822: real time 0.3821
SETDIJ: cpu time 0.0660: real time 0.0659
EDDAV: cpu time 118.9381: real time 119.0002
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 0.6022: real time 0.6100
MIXING: cpu time 0.0280: real time 0.0281
--------------------------------------------
LOOP: cpu time 120.0213: real time 120.0910
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.2950493E+02 (-0.1706085E+02)
number of electron 1526.0007449 magnetization
augmentation part 326.7378363 magnetization
Broyden mixing:
rms(total) = 0.52512E+02 rms(broyden)= 0.52511E+02
rms(prec ) = 0.57805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4906
2.3322 1.4602 1.4602 0.8915 0.8915 0.4992 0.4992 0.4252 0.4252 0.4142
0.4142 0.3448 0.3448 0.3228 0.3228 0.2999 0.2999 0.2661 0.2348 0.2348
0.1978 0.1978 0.1644 0.1644 0.0470 0.0458 0.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846918.36398965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7314.11080231
PAW double counting = 5074648.71885242 -5072933.79793733
entropy T*S EENTRO = 0.08794766
eigenvalues EBANDS = -43236.19084388
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25329.42652108 eV
energy without entropy = 25329.33857341 energy(sigma->0) = 25329.39720519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.1663: real time 0.1663
SETDIJ: cpu time 0.0661: real time 0.0661
EDDAV: cpu time 107.1548: real time 107.2065
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.6027: real time 0.6091
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 108.0247: real time 108.0827
eigenvalue-minimisations : 9112
total energy-change (2. order) : 0.3637721E+02 (-0.4705904E+01)
number of electron 1526.0007548 magnetization
augmentation part 326.2510556 magnetization
Broyden mixing:
rms(total) = 0.52040E+02 rms(broyden)= 0.52040E+02
rms(prec ) = 0.57414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4766
2.3295 1.4607 1.4607 0.8902 0.8902 0.4994 0.4994 0.4252 0.4252 0.4136
0.4136 0.3465 0.3465 0.3223 0.3223 0.2999 0.2999 0.2344 0.2344 0.2647
0.1980 0.1980 0.1716 0.1716 0.0646 0.0646 0.0456 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846477.87610989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7314.18180602
PAW double counting = 5070519.34290134 -5068803.10536026
entropy T*S EENTRO = 0.08865753
eigenvalues EBANDS = -43641.68985070
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25365.80373358 eV
energy without entropy = 25365.71507605 energy(sigma->0) = 25365.77418107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.1622: real time 0.1621
SETDIJ: cpu time 0.0630: real time 0.0631
EDDAV: cpu time 109.9487: real time 110.0069
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 0.5925: real time 0.6032
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 110.8012: real time 110.8701
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.2743742E+02 (-0.3744938E+00)
number of electron 1526.0007617 magnetization
augmentation part 326.0922397 magnetization
Broyden mixing:
rms(total) = 0.51363E+02 rms(broyden)= 0.51363E+02
rms(prec ) = 0.56704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
2.3207 1.4584 1.4584 0.8837 0.8837 0.5072 0.5072 0.4247 0.4247 0.4008
0.4008 0.3561 0.3561 0.3127 0.3127 0.3017 0.3017 0.2360 0.2360 0.2604
0.2092 0.2092 0.1995 0.1936 0.1936 0.1429 0.1429 0.0451 0.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -846266.03061787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.83240848
PAW double counting = 5067894.44227094 -5066178.42463156
entropy T*S EENTRO = -0.02780172
eigenvalues EBANDS = -43825.41216766
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25393.24115014 eV
energy without entropy = 25393.26895186 energy(sigma->0) = 25393.25041738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.1635: real time 0.1635
SETDIJ: cpu time 0.0634: real time 0.0634
EDDAV: cpu time 100.5969: real time 100.6595
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5743: real time 0.5830
MIXING: cpu time 0.0352: real time 0.0354
--------------------------------------------
LOOP: cpu time 101.4375: real time 101.5090
eigenvalue-minimisations : 8392
total energy-change (2. order) : 0.9533281E+02 (-0.6453311E+01)
number of electron 1526.0008207 magnetization
augmentation part 328.2151978 magnetization
Broyden mixing:
rms(total) = 0.49999E+02 rms(broyden)= 0.49998E+02
rms(prec ) = 0.56097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4719
2.3150 1.4591 1.4591 0.8791 0.8791 0.5164 0.5164 0.4236 0.4236 0.3940
0.3940 0.3438 0.3438 0.2829 0.2829 0.3126 0.3126 0.3100 0.3100 0.2366
0.2366 0.2582 0.1987 0.1906 0.1901 0.1901 0.1773 0.1773 0.0451 0.0981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -844773.56572300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7312.39788034
PAW double counting = 5054286.51774669 -5052573.86191628
entropy T*S EENTRO = -0.05695363
eigenvalues EBANDS = -45217.71876170
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25488.57396197 eV
energy without entropy = 25488.63091559 energy(sigma->0) = 25488.59294651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.1766: real time 0.1765
SETDIJ: cpu time 0.0627: real time 0.0628
EDDAV: cpu time 102.0749: real time 102.1359
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.5909: real time 0.5984
MIXING: cpu time 0.0351: real time 0.0351
--------------------------------------------
LOOP: cpu time 102.9449: real time 103.0135
eigenvalue-minimisations : 8464
total energy-change (2. order) : 0.1252816E+01 (-0.6981571E+01)
number of electron 1526.0008420 magnetization
augmentation part 331.2851134 magnetization
Broyden mixing:
rms(total) = 0.50257E+02 rms(broyden)= 0.50255E+02
rms(prec ) = 0.56823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
2.2964 1.4648 1.4648 0.8607 0.8607 0.5115 0.5115 0.4208 0.4208 0.3672
0.3672 0.3954 0.3954 0.3561 0.3561 0.1973 0.1973 0.3147 0.3147 0.3170
0.3170 0.2352 0.2352 0.2551 0.2013 0.2075 0.2075 0.1892 0.1892 0.0452
0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -844057.60500039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.83055290
PAW double counting = 5047316.69775178 -5045602.09114059
entropy T*S EENTRO = -0.03854341
eigenvalues EBANDS = -45935.82853161
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25489.82677821 eV
energy without entropy = 25489.86532162 energy(sigma->0) = 25489.83962601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.1786: real time 0.1785
SETDIJ: cpu time 0.0622: real time 0.0623
EDDAV: cpu time 101.2741: real time 101.3335
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 0.5667: real time 0.5765
MIXING: cpu time 0.0391: real time 0.0391
--------------------------------------------
LOOP: cpu time 102.1248: real time 102.1940
eigenvalue-minimisations : 8488
total energy-change (2. order) :-0.9167114E+02 (-0.1061904E+01)
number of electron 1526.0008681 magnetization
augmentation part 330.1061336 magnetization
Broyden mixing:
rms(total) = 0.50116E+02 rms(broyden)= 0.50115E+02
rms(prec ) = 0.56806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4662
2.3003 1.4626 1.4626 0.8573 0.8573 0.5308 0.5308 0.4191 0.4191 0.3868
0.3868 0.4046 0.4046 0.3408 0.3408 0.3267 0.3267 0.3166 0.3166 0.2358
0.2358 0.2525 0.2175 0.2041 0.2041 0.2066 0.2066 0.2270 0.1979 0.1979
0.0452 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842772.62637531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7314.33437614
PAW double counting = 5028420.50748370 -5026705.87099972
entropy T*S EENTRO = -0.00604750
eigenvalues EBANDS = -47313.04449098
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25398.15563586 eV
energy without entropy = 25398.16168336 energy(sigma->0) = 25398.15765169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.1640: real time 0.1639
SETDIJ: cpu time 0.0560: real time 0.0560
EDDAV: cpu time 108.0492: real time 108.1126
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5909: real time 0.5976
MIXING: cpu time 0.0447: real time 0.0446
--------------------------------------------
LOOP: cpu time 108.9082: real time 108.9783
eigenvalue-minimisations : 9240
total energy-change (2. order) :-0.8173248E+01 (-0.6095136E+00)
number of electron 1526.0008614 magnetization
augmentation part 329.8284755 magnetization
Broyden mixing:
rms(total) = 0.49555E+02 rms(broyden)= 0.49555E+02
rms(prec ) = 0.56031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
2.2959 1.4474 1.4474 0.8823 0.8823 0.5333 0.5627 0.5627 0.4229 0.4229
0.4151 0.4151 0.4224 0.4224 0.2062 0.2062 0.3558 0.3558 0.3196 0.3196
0.3166 0.3166 0.2358 0.2358 0.2241 0.2241 0.2440 0.2196 0.2196 0.1989
0.1989 0.0452 0.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842674.86574386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7314.15702614
PAW double counting = 5035294.56237824 -5033578.95175732
entropy T*S EENTRO = -0.03819220
eigenvalues EBANDS = -47419.74301236
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25389.98238818 eV
energy without entropy = 25390.02058038 energy(sigma->0) = 25389.99511892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.1703: real time 0.1703
SETDIJ: cpu time 0.0485: real time 0.0484
EDDAV: cpu time 94.2845: real time 94.3536
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5724: real time 0.5829
MIXING: cpu time 0.0398: real time 0.0398
--------------------------------------------
LOOP: cpu time 95.1193: real time 95.1988
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1872875E+01 (-0.1479945E+01)
number of electron 1526.0008751 magnetization
augmentation part 330.6308452 magnetization
Broyden mixing:
rms(total) = 0.49775E+02 rms(broyden)= 0.49775E+02
rms(prec ) = 0.56896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
2.2964 1.4527 1.4527 0.8699 0.8699 0.5600 0.5600 0.4224 0.4224 0.4056
0.4056 0.4208 0.4208 0.2917 0.2917 0.3555 0.3555 0.3219 0.3219 0.3167
0.3167 0.2360 0.2360 0.2221 0.2221 0.2397 0.2259 0.2259 0.1995 0.1995
0.2104 0.2104 0.0452 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -843181.93109072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.07439332
PAW double counting = 5027939.38477146 -5026226.11675179
entropy T*S EENTRO = -0.03295750
eigenvalues EBANDS = -46911.13054094
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25388.10951337 eV
energy without entropy = 25388.14247086 energy(sigma->0) = 25388.12049920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.1581: real time 0.1581
SETDIJ: cpu time 0.0757: real time 0.0756
EDDAV: cpu time 109.0443: real time 109.0921
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 0.5218: real time 0.5310
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 109.8445: real time 109.9014
eigenvalue-minimisations : 9296
total energy-change (2. order) :-0.2110318E+02 (-0.2348602E+00)
number of electron 1526.0008733 magnetization
augmentation part 330.5309183 magnetization
Broyden mixing:
rms(total) = 0.49809E+02 rms(broyden)= 0.49809E+02
rms(prec ) = 0.56869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4789
2.2847 1.4652 1.4652 0.8595 0.8595 0.6780 0.6780 0.5868 0.5868 0.4240
0.4240 0.4045 0.4045 0.4315 0.4315 0.2069 0.2069 0.3689 0.3689 0.3150
0.3150 0.2362 0.2362 0.3169 0.3169 0.2280 0.2280 0.2447 0.2370 0.2370
0.2001 0.2001 0.0452 0.1728 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842908.27855858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.14121440
PAW double counting = 5029202.24271527 -5027488.88195113
entropy T*S EENTRO = -0.02127781
eigenvalues EBANDS = -47206.05750120
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25367.00633048 eV
energy without entropy = 25367.02760829 energy(sigma->0) = 25367.01342308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.1597: real time 0.1597
SETDIJ: cpu time 0.0535: real time 0.0535
EDDAV: cpu time 99.6501: real time 99.7148
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.6130: real time 0.6215
MIXING: cpu time 0.0445: real time 0.0445
--------------------------------------------
LOOP: cpu time 100.5246: real time 100.5977
eigenvalue-minimisations : 7896
total energy-change (2. order) :-0.1427359E+03 (-0.1530063E+01)
number of electron 1526.0008964 magnetization
augmentation part 331.8141978 magnetization
Broyden mixing:
rms(total) = 0.51421E+02 rms(broyden)= 0.51421E+02
rms(prec ) = 0.59611E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4813
2.3090 1.4386 1.4386 0.8567 0.8660 0.8660 0.5955 0.5955 0.5409 0.5409
0.4254 0.4254 0.3862 0.3862 0.4208 0.4208 0.2068 0.2068 0.3693 0.3693
0.3172 0.3172 0.3216 0.3216 0.2362 0.2362 0.2503 0.2503 0.2436 0.2214
0.2214 0.2005 0.2005 0.1820 0.0452 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842307.36168153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7313.53137230
PAW double counting = 5015395.96742787 -5013686.40385781
entropy T*S EENTRO = -0.01793707
eigenvalues EBANDS = -47946.30659543
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25224.27041786 eV
energy without entropy = 25224.28835493 energy(sigma->0) = 25224.27639688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.1641: real time 0.1641
SETDIJ: cpu time 0.0559: real time 0.0559
EDDAV: cpu time 104.9627: real time 105.0528
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 0.7408: real time 0.7474
MIXING: cpu time 0.0473: real time 0.0473
--------------------------------------------
LOOP: cpu time 105.9756: real time 106.0723
eigenvalue-minimisations : 8648
total energy-change (2. order) : 0.1196111E+03 (-0.4217921E+00)
number of electron 1526.0008891 magnetization
augmentation part 331.6636728 magnetization
Broyden mixing:
rms(total) = 0.50571E+02 rms(broyden)= 0.50571E+02
rms(prec ) = 0.58551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
2.3039 1.4480 1.4480 0.8737 0.8737 0.6943 0.6943 0.5584 0.5584 0.4922
0.4922 0.4259 0.4259 0.3795 0.3795 0.4122 0.4122 0.2068 0.2068 0.3723
0.3723 0.3183 0.3183 0.2362 0.2362 0.3215 0.3215 0.2199 0.2199 0.2558
0.2558 0.2396 0.2009 0.2009 0.1823 0.0452 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842966.80998573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7311.80852935
PAW double counting = 5025389.16633792 -5023680.02941508
entropy T*S EENTRO = -0.02807318
eigenvalues EBANDS = -47165.08756985
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25343.88151297 eV
energy without entropy = 25343.90958615 energy(sigma->0) = 25343.89087069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.1536: real time 0.1536
SETDIJ: cpu time 0.0495: real time 0.0496
EDDAV: cpu time 100.3134: real time 100.3790
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 0.5886: real time 0.6004
MIXING: cpu time 0.0470: real time 0.0470
--------------------------------------------
LOOP: cpu time 101.1558: real time 101.2331
eigenvalue-minimisations : 8200
total energy-change (2. order) :-0.5920585E+02 (-0.2177527E+00)
number of electron 1526.0008787 magnetization
augmentation part 331.6350091 magnetization
Broyden mixing:
rms(total) = 0.50994E+02 rms(broyden)= 0.50994E+02
rms(prec ) = 0.58874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
2.2837 1.4608 1.4608 1.1620 1.1620 0.9178 0.9178 0.6682 0.6682 0.5368
0.5368 0.4251 0.4251 0.4022 0.4022 0.4198 0.4198 0.2068 0.2068 0.3831
0.3831 0.3159 0.3159 0.3163 0.3163 0.2363 0.2363 0.0452 0.2667 0.2667
0.2564 0.2175 0.2175 0.2120 0.2022 0.2022 0.1839 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -842684.71766423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7312.90677371
PAW double counting = 5023586.54888650 -5021876.28572539
entropy T*S EENTRO = -0.02042593
eigenvalues EBANDS = -47508.61786957
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25284.67566463 eV
energy without entropy = 25284.69609056 energy(sigma->0) = 25284.68247327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.1663: real time 0.1663
SETDIJ: cpu time 0.0631: real time 0.0631
EDDAV: cpu time 96.7723: real time 96.8409
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.7018: real time 0.7087
MIXING: cpu time 0.0587: real time 0.0587
--------------------------------------------
LOOP: cpu time 97.7669: real time 97.8424
eigenvalue-minimisations : 7696
total energy-change (2. order) :-0.2642324E+03 (-0.2869385E+01)
number of electron 1526.0008633 magnetization
augmentation part 333.2307018 magnetization
Broyden mixing:
rms(total) = 0.52657E+02 rms(broyden)= 0.52656E+02
rms(prec ) = 0.61091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5222
2.2799 1.4554 1.4554 1.3785 1.3785 0.9672 0.9672 0.7166 0.7166 0.5764
0.5764 0.4250 0.4250 0.4026 0.4026 0.4390 0.4390 0.2068 0.2068 0.3800
0.3800 0.3158 0.3158 0.2363 0.2363 0.3136 0.3136 0.2974 0.2974 0.2165
0.2165 0.2507 0.2271 0.2271 0.2009 0.2009 0.0452 0.1812 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -841931.77840833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7317.08124095
PAW double counting = 4997842.01276422 -4996130.04362863
entropy T*S EENTRO = -0.03064032
eigenvalues EBANDS = -48531.65972060
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25020.44329683 eV
energy without entropy = 25020.47393715 energy(sigma->0) = 25020.45351027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.1794: real time 0.1795
SETDIJ: cpu time 0.0680: real time 0.0680
EDDAV: cpu time 104.7738: real time 104.8381
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5694: real time 0.5754
MIXING: cpu time 0.0533: real time 0.0533
--------------------------------------------
LOOP: cpu time 105.6480: real time 105.7182
eigenvalue-minimisations : 8720
total energy-change (2. order) :-0.1812532E+03 (-0.1397624E+01)
number of electron 1526.0008728 magnetization
augmentation part 332.7406507 magnetization
Broyden mixing:
rms(total) = 0.53031E+02 rms(broyden)= 0.53031E+02
rms(prec ) = 0.61323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5103
2.2804 1.4727 1.4727 1.2032 1.2032 0.9438 0.9438 0.6959 0.6959 0.4366
0.5655 0.5655 0.4250 0.4250 0.4033 0.4033 0.4357 0.4357 0.2068 0.2068
0.3823 0.3823 0.3162 0.3162 0.2363 0.2363 0.3164 0.3164 0.3047 0.3047
0.2171 0.2171 0.2424 0.2381 0.2381 0.2011 0.2011 0.0452 0.1822 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -840951.72902950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7320.86019131
PAW double counting = 4988718.49373816 -4987002.12762243
entropy T*S EENTRO = -0.01127807
eigenvalues EBANDS = -49701.15754402
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24839.19014498 eV
energy without entropy = 24839.20142306 energy(sigma->0) = 24839.19390434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.1606: real time 0.1606
SETDIJ: cpu time 0.0559: real time 0.0559
EDDAV: cpu time 102.2368: real time 102.3382
DOS: cpu time 0.0321: real time 0.0321
CHARGE: cpu time 0.6280: real time 0.6314
MIXING: cpu time 0.0615: real time 0.0615
--------------------------------------------
LOOP: cpu time 103.1754: real time 103.2803
eigenvalue-minimisations : 8288
total energy-change (2. order) : 0.1841431E+03 (-0.7240047E+00)
number of electron 1526.0008761 magnetization
augmentation part 332.7737507 magnetization
Broyden mixing:
rms(total) = 0.52234E+02 rms(broyden)= 0.52234E+02
rms(prec ) = 0.60448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4985
2.2790 1.4674 1.4674 1.2462 1.2462 0.9443 0.9443 0.6955 0.6955 0.5638
0.5638 0.4250 0.4250 0.4032 0.4032 0.4348 0.4348 0.3825 0.3825 0.2068
0.2068 0.1974 0.1974 0.3162 0.3162 0.2363 0.2363 0.3165 0.3165 0.3040
0.3040 0.2171 0.2171 0.2415 0.2391 0.2391 0.2011 0.2011 0.1822 0.0452
0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -841685.51153015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7317.38493778
PAW double counting = 4999904.30128343 -4998192.11158088
entropy T*S EENTRO = -0.00302293
eigenvalues EBANDS = -48775.58856278
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25023.33321400 eV
energy without entropy = 25023.33623693 energy(sigma->0) = 25023.33422165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.3399: real time 0.3401
SETDIJ: cpu time 0.0726: real time 0.0726
EDDAV: cpu time 123.0087: real time 123.0815
DOS: cpu time 0.0065: real time 0.0065
CHARGE: cpu time 0.6146: real time 0.6227
MIXING: cpu time 0.0818: real time 0.0818
--------------------------------------------
LOOP: cpu time 124.1247: real time 124.2058
eigenvalue-minimisations : 9376
total energy-change (2. order) : 0.2624869E+02 (-0.1117423E+00)
number of electron 1526.0008779 magnetization
augmentation part 332.7406544 magnetization
Broyden mixing:
rms(total) = 0.52168E+02 rms(broyden)= 0.52168E+02
rms(prec ) = 0.60382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.2799 1.4913 1.4913 1.3748 1.3748 0.9996 0.9996 0.8558 0.7350 0.7350
0.6096 0.6096 0.4250 0.4250 0.4036 0.4036 0.4584 0.4584 0.2068 0.2068
0.3694 0.3694 0.3799 0.3799 0.3176 0.3176 0.2363 0.2363 0.3189 0.3189
0.2843 0.2843 0.2174 0.2174 0.2464 0.2464 0.2316 0.2012 0.2012 0.0452
0.1825 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -841757.85438135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7316.82348479
PAW double counting = 5002725.87037588 -5001014.41496558
entropy T*S EENTRO = -0.00406800
eigenvalues EBANDS = -48675.70023466
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25049.58190061 eV
energy without entropy = 25049.58596862 energy(sigma->0) = 25049.58325661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2079: real time 0.2078
SETDIJ: cpu time 0.0870: real time 0.0870
EDDAV: cpu time 106.3995: real time 106.4733
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5342: real time 0.5421
MIXING: cpu time 0.0662: real time 0.0662
--------------------------------------------
LOOP: cpu time 107.2997: real time 107.3812
eigenvalue-minimisations : 7904
total energy-change (2. order) :-0.2593167E+03 (-0.9553340E+00)
number of electron 1526.0008741 magnetization
augmentation part 333.8016779 magnetization
Broyden mixing:
rms(total) = 0.54321E+02 rms(broyden)= 0.54321E+02
rms(prec ) = 0.63010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
2.2945 1.5822 1.5822 1.4535 1.3820 1.3820 1.0410 1.0410 0.7406 0.7406
0.6479 0.6479 0.4250 0.4250 0.4965 0.4965 0.4039 0.4039 0.2068 0.2068
0.4089 0.4089 0.3920 0.3920 0.3169 0.3169 0.2363 0.2363 0.3189 0.3189
0.3047 0.3047 0.2175 0.2175 0.2478 0.2478 0.2420 0.2234 0.2013 0.2013
0.0452 0.1826 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -840823.07793974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7317.69286692
PAW double counting = 5005270.41547793 -5003559.54588023
entropy T*S EENTRO = 0.01981809
eigenvalues EBANDS = -49870.10084648
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24790.26518601 eV
energy without entropy = 24790.24536792 energy(sigma->0) = 24790.25857998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.3086: real time 0.3085
SETDIJ: cpu time 0.0827: real time 0.0827
EDDAV: cpu time 104.8948: real time 104.9556
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.5175: real time 0.5272
MIXING: cpu time 0.0649: real time 0.0649
--------------------------------------------
LOOP: cpu time 105.8718: real time 105.9423
eigenvalue-minimisations : 8016
total energy-change (2. order) :-0.2085530E+03 (-0.1379514E+01)
number of electron 1526.0008648 magnetization
augmentation part 334.5741513 magnetization
Broyden mixing:
rms(total) = 0.57441E+02 rms(broyden)= 0.57441E+02
rms(prec ) = 0.66469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
2.3018 1.9034 1.6537 1.6537 1.3428 1.3428 1.0492 1.0492 0.7414 0.7414
0.6663 0.6663 0.4250 0.4250 0.5196 0.5196 0.4040 0.4040 0.4285 0.4285
0.2068 0.2068 0.3864 0.3864 0.3168 0.3168 0.2363 0.2363 0.0452 0.3197
0.3197 0.3043 0.3043 0.2707 0.2707 0.2176 0.2176 0.2584 0.2369 0.2310
0.2013 0.2013 0.1826 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -840696.10402883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7318.95241414
PAW double counting = 5044485.25534111 -5042775.07733236
entropy T*S EENTRO = -0.01077168
eigenvalues EBANDS = -50206.16509281
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24581.71221911 eV
energy without entropy = 24581.72299079 energy(sigma->0) = 24581.71580967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.3131: real time 0.3130
SETDIJ: cpu time 0.0479: real time 0.0479
EDDAV: cpu time 106.6862: real time 106.7611
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.6018: real time 0.6154
MIXING: cpu time 0.0602: real time 0.0602
--------------------------------------------
LOOP: cpu time 107.7136: real time 107.8021
eigenvalue-minimisations : 8600
total energy-change (2. order) : 0.1519061E+03 (-0.7976201E+00)
number of electron 1526.0008558 magnetization
augmentation part 334.3582602 magnetization
Broyden mixing:
rms(total) = 0.58159E+02 rms(broyden)= 0.58159E+02
rms(prec ) = 0.66958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
1.6132 1.6132 0.9552 1.1913 1.1913 0.9503 0.9503 0.8952 0.8952 0.6447
0.6447 0.3245 0.3245 0.4902 0.4902 0.3628 0.3628 0.4902 0.4404 0.4404
0.0639 0.0431 0.3430 0.3430 0.3382 0.3382 0.2815 0.2815 0.0871 0.0871
0.1195 0.3086 0.3086 0.2214 0.2214 0.2623 0.2623 0.2392 0.2243 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -841943.74156205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7318.12810476
PAW double counting = 5081419.86706399 -5079709.39946604
entropy T*S EENTRO = 0.01710399
eigenvalues EBANDS = -48806.11461123
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24733.61832295 eV
energy without entropy = 24733.60121896 energy(sigma->0) = 24733.61262162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.1668: real time 0.1667
SETDIJ: cpu time 0.0666: real time 0.0666
EDDAV: cpu time 121.0626: real time 121.1404
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 0.7154: real time 0.7265
MIXING: cpu time 0.0481: real time 0.0481
--------------------------------------------
LOOP: cpu time 122.0650: real time 122.1538
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.2320787E+04 (-0.2097940E+03)
number of electron 1526.0007597 magnetization
augmentation part 320.9978100 magnetization
Broyden mixing:
rms(total) = 0.11518E+03 rms(broyden)= 0.11518E+03
rms(prec ) = 0.12128E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
1.5708 1.5708 0.8483 1.1666 1.1666 0.9469 0.9469 0.9514 0.9514 0.6948
0.6948 0.2774 0.2774 0.5117 0.5117 0.3563 0.3563 0.4860 0.4507 0.4507
0.3575 0.3575 0.0488 0.0488 0.0041 0.3408 0.3408 0.2955 0.2955 0.0874
0.0874 0.1853 0.1853 0.3222 0.2856 0.2856 0.2759 0.2344 0.2344 0.2349
0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -844705.15147369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7379.76690116
PAW double counting = 4894003.09788332 -4892220.01995235
entropy T*S EENTRO = 0.01184013
eigenvalues EBANDS = -48499.73589091
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22412.83099720 eV
energy without entropy = 22412.81915707 energy(sigma->0) = 22412.82705049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.1646: real time 0.1646
SETDIJ: cpu time 0.0718: real time 0.0718
EDDAV: cpu time 121.7029: real time 121.7825
DOS: cpu time 0.0043: real time 0.0042
CHARGE: cpu time 0.5722: real time 0.5802
MIXING: cpu time 0.0834: real time 0.0834
--------------------------------------------
LOOP: cpu time 122.5997: real time 122.6872
eigenvalue-minimisations : 10040
total energy-change (2. order) : 0.3539941E+03 (-0.1082174E+03)
number of electron 1526.0007574 magnetization
augmentation part 319.4526739 magnetization
Broyden mixing:
rms(total) = 0.12389E+03 rms(broyden)= 0.12389E+03
rms(prec ) = 0.12996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4803
1.5759 1.5759 0.9109 0.9578 0.9578 1.1365 1.1365 0.9497 0.9497 0.6911
0.6911 0.2769 0.2769 0.4892 0.4892 0.3933 0.3933 0.3261 0.3261 0.4812
0.4420 0.4420 0.0536 0.0427 0.1578 0.1578 0.3627 0.3627 0.2993 0.2993
0.0913 0.0913 0.1753 0.1753 0.3240 0.2843 0.2843 0.2731 0.2242 0.2242
0.2351 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -845816.34245445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7374.34664788
PAW double counting = 4919868.32459502 -4918091.29063157
entropy T*S EENTRO = -0.01731568
eigenvalues EBANDS = -47023.05747646
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22766.82505428 eV
energy without entropy = 22766.84236997 energy(sigma->0) = 22766.83082618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.2250: real time 0.2250
SETDIJ: cpu time 0.0943: real time 0.0943
EDDAV: cpu time 104.7167: real time 104.8133
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 0.5395: real time 0.5470
MIXING: cpu time 0.0498: real time 0.0499
--------------------------------------------
LOOP: cpu time 105.6300: real time 105.7342
eigenvalue-minimisations : 9408
total energy-change (2. order) : 0.2576656E+02 (-0.1175675E+02)
number of electron 1526.0007826 magnetization
augmentation part 320.5246070 magnetization
Broyden mixing:
rms(total) = 0.12830E+03 rms(broyden)= 0.12830E+03
rms(prec ) = 0.13483E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
1.6604 1.6604 0.8251 0.9523 0.9523 1.1206 1.1206 0.9557 0.9557 0.7014
0.7014 0.2797 0.3055 0.3055 0.4717 0.4717 0.4535 0.4535 0.3390 0.3390
0.4810 0.0545 0.0422 0.4170 0.4170 0.3651 0.3651 0.3117 0.3117 0.2133
0.2133 0.0840 0.0864 0.2841 0.2841 0.3133 0.1732 0.1732 0.2824 0.2353
0.2193 0.2193 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -845578.07886663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7369.81233964
PAW double counting = 4972197.64803721 -4970434.54290299
entropy T*S EENTRO = -0.01811336
eigenvalues EBANDS = -47217.09057219
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22792.59161122 eV
energy without entropy = 22792.60972458 energy(sigma->0) = 22792.59764901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.1496: real time 0.1497
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 98.2241: real time 98.2838
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 0.5331: real time 0.5456
MIXING: cpu time 0.0553: real time 0.0553
--------------------------------------------
LOOP: cpu time 99.0194: real time 99.0916
eigenvalue-minimisations : 9160
total energy-change (2. order) :-0.2746874E+02 (-0.4496726E+01)
number of electron 1526.0007490 magnetization
augmentation part 319.4839878 magnetization
Broyden mixing:
rms(total) = 0.11930E+03 rms(broyden)= 0.11930E+03
rms(prec ) = 0.12500E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4995
1.6349 1.6349 1.2797 0.9613 0.9613 1.1330 1.1330 0.9483 0.9483 0.6676
0.6676 0.4050 0.2899 0.2899 0.5378 0.5378 0.5457 0.5457 0.3376 0.3376
0.0542 0.0427 0.4830 0.4526 0.4526 0.3916 0.3916 0.3225 0.3225 0.2424
0.2424 0.0825 0.0873 0.1379 0.2027 0.2027 0.2757 0.2757 0.3113 0.2991
0.2444 0.2444 0.2346 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -844330.91884528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7381.49869758
PAW double counting = 4917792.31440927 -4915999.26547953
entropy T*S EENTRO = -0.00178946
eigenvalues EBANDS = -48533.36581093
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22765.12287119 eV
energy without entropy = 22765.12466065 energy(sigma->0) = 22765.12346767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.1694: real time 0.1694
SETDIJ: cpu time 0.2882: real time 0.2881
EDDAV: cpu time 91.0871: real time 91.1446
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 0.5327: real time 0.5440
MIXING: cpu time 0.0523: real time 0.0523
--------------------------------------------
LOOP: cpu time 92.1332: real time 92.2020
eigenvalue-minimisations : 8336
total energy-change (2. order) : 0.1262497E+04 (-0.1901665E+02)
number of electron 1526.0008301 magnetization
augmentation part 322.8673901 magnetization
Broyden mixing:
rms(total) = 0.86952E+02 rms(broyden)= 0.86951E+02
rms(prec ) = 0.94187E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
2.1740 1.1789 1.3109 1.3109 1.0462 1.0462 0.8839 0.8839 0.3765 0.6127
0.6127 0.5830 0.5830 0.6087 0.6087 0.5902 0.2879 0.2879 0.4053 0.4053
0.0444 0.0444 0.3876 0.3876 0.0699 0.0699 0.3756 0.3195 0.3195 0.2664
0.2664 0.0925 0.1065 0.1756 0.1756 0.2956 0.1868 0.2369 0.2369 0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -847670.23175649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7377.26588833
PAW double counting = 5009019.78719543 -5007216.08386702
entropy T*S EENTRO = 0.02105981
eigenvalues EBANDS = -43938.00030371
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24027.61990588 eV
energy without entropy = 24027.59884607 energy(sigma->0) = 24027.61288594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.1475: real time 0.1475
SETDIJ: cpu time 0.0517: real time 0.0517
EDDAV: cpu time 99.5881: real time 99.6511
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 0.5193: real time 0.5340
MIXING: cpu time 0.0472: real time 0.0473
--------------------------------------------
LOOP: cpu time 100.3577: real time 100.4354
eigenvalue-minimisations : 9424
total energy-change (2. order) :-0.5085823E+04 (-0.2423183E+04)
number of electron 1526.0007103 magnetization
augmentation part 318.4288926 magnetization
Broyden mixing:
rms(total) = 0.84134E+02 rms(broyden)= 0.84132E+02
rms(prec ) = 0.87464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4969
1.9222 1.2079 1.4438 1.4438 1.0845 1.0845 0.9025 0.9025 0.3867 0.5692
0.5692 0.6096 0.6096 0.6317 0.5248 0.5248 0.4497 0.4497 0.2838 0.2838
0.0444 0.0444 0.3439 0.3439 0.0706 0.0706 0.3242 0.3242 0.3412 0.3412
0.1203 0.1203 0.0948 0.1844 0.1844 0.3211 0.3086 0.1866 0.2461 0.2461
0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -833523.43631968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7467.11228347
PAW double counting = 4680532.14931219 -4678566.92696512
entropy T*S EENTRO = 0.01786515
eigenvalues EBANDS = -63421.98058702
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18941.79727851 eV
energy without entropy = 18941.77941337 energy(sigma->0) = 18941.79132346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.1646: real time 0.1646
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 115.6720: real time 115.7305
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6283: real time 0.6345
MIXING: cpu time 0.0482: real time 0.0482
--------------------------------------------
LOOP: cpu time 116.5705: real time 116.6352
eigenvalue-minimisations : 11432
total energy-change (2. order) : 0.5366191E+02 (-0.2256840E+03)
number of electron 1526.0016028 magnetization
augmentation part 315.3988343 magnetization
Broyden mixing:
rms(total) = 0.92508E+02 rms(broyden)= 0.92507E+02
rms(prec ) = 0.95286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
1.9105 1.2298 1.4933 1.4933 1.0940 1.0940 0.8965 0.8965 0.3642 0.5365
0.5365 0.6767 0.5904 0.5904 0.5044 0.5044 0.4553 0.4553 0.3151 0.3151
0.3441 0.3441 0.0448 0.0448 0.0575 0.0575 0.3397 0.3397 0.3388 0.3388
0.1075 0.1075 0.1044 0.1044 0.1817 0.1817 0.3237 0.3046 0.1867 0.2458
0.2458 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -834165.43076231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7468.29615091
PAW double counting = 4688367.19388524 -4686399.78264904
entropy T*S EENTRO = 0.00071997
eigenvalues EBANDS = -62729.67984940
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18995.45918490 eV
energy without entropy = 18995.45846493 energy(sigma->0) = 18995.45894491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.1444: real time 0.1444
SETDIJ: cpu time 0.0508: real time 0.0508
EDDAV: cpu time 119.3122: real time 119.3730
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 0.5255: real time 0.5360
MIXING: cpu time 0.0510: real time 0.0510
--------------------------------------------
LOOP: cpu time 120.0879: real time 120.1591
eigenvalue-minimisations : 11760
total energy-change (2. order) : 0.3586099E+00 (-0.8695807E+02)
number of electron 1525.9997686 magnetization
augmentation part 315.4343088 magnetization
Broyden mixing:
rms(total) = 0.94885E+02 rms(broyden)= 0.94885E+02
rms(prec ) = 0.97629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
1.9130 1.2298 1.4916 1.4916 1.0778 1.0778 0.8937 0.8937 0.3934 0.5528
0.5528 0.7001 0.6017 0.6017 0.5223 0.5223 0.4484 0.4484 0.3059 0.3059
0.1823 0.1823 0.0440 0.0440 0.3247 0.3247 0.3338 0.3338 0.0714 0.0714
0.3411 0.3411 0.0627 0.0985 0.3271 0.1815 0.1815 0.3057 0.1633 0.1859
0.2449 0.2449 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -834462.00991292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7467.73612440
PAW double counting = 4680636.02766965 -4678671.08106058
entropy T*S EENTRO = -0.00159596
eigenvalues EBANDS = -62429.71511934
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18995.81779478 eV
energy without entropy = 18995.81939074 energy(sigma->0) = 18995.81832677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.1630: real time 0.1630
SETDIJ: cpu time 0.0481: real time 0.0481
EDDAV: cpu time 114.7428: real time 114.8245
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 0.6532: real time 0.6610
MIXING: cpu time 0.0581: real time 0.0581
--------------------------------------------
LOOP: cpu time 115.6686: real time 115.7580
eigenvalue-minimisations : 11240
total energy-change (2. order) : 0.7580581E+02 (-0.2951283E+02)
number of electron 1526.0006232 magnetization
augmentation part 314.6622548 magnetization
Broyden mixing:
rms(total) = 0.10277E+03 rms(broyden)= 0.10277E+03
rms(prec ) = 0.10521E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4796
2.0122 1.1890 1.4740 1.4740 1.0858 1.0858 0.8995 0.8995 0.3605 0.5644
0.5644 0.6092 0.6092 0.6349 0.5263 0.5263 0.1857 0.1857 0.4549 0.4549
0.2953 0.2953 0.0453 0.0453 0.3325 0.3325 0.0719 0.0719 0.3373 0.3373
0.3451 0.3451 0.0967 0.1363 0.1363 0.1786 0.1786 0.3304 0.3068 0.1866
0.1866 0.2433 0.2433 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -834830.94217444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7468.74252773
PAW double counting = 4652672.85292130 -4650707.84141224
entropy T*S EENTRO = 0.00815738
eigenvalues EBANDS = -61986.05810431
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19071.62360496 eV
energy without entropy = 19071.61544758 energy(sigma->0) = 19071.62088583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.1531: real time 0.1531
SETDIJ: cpu time 0.0528: real time 0.0528
EDDAV: cpu time 88.1450: real time 88.2434
DOS: cpu time 0.0258: real time 0.0258
--------------------------------------------
LOOP: cpu time 88.3772: real time 88.4756
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.3299859E+03 (-0.1159098E+02)
number of electron 1526.0006232 magnetization
augmentation part 314.6622548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8581.08344698
Ewald energy TEWEN = 694868.38967899
-Hartree energ DENC = -834781.22085990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7471.79401153
PAW double counting = 4634920.25386596 -4632952.12189919
entropy T*S EENTRO = -0.00358005
eigenvalues EBANDS = -62371.92556832
atomic energy EATOM = 203005.38856356
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18741.63765957 eV
energy without entropy = 18741.64123962 energy(sigma->0) = 18741.63885292
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0818 1.0894
(the norm of the test charge is 1.0000)
1 -97.8131 2-125.6998 3 -98.5808 4 -94.6831 5 -95.1765
6-103.9456 7-133.1734 8 -92.6858 9 -96.5206 10 -99.3699
11-116.0716 12 -93.3830 13 -97.4260 14 42.8123 15 -98.7929
16 -94.8901 17 -95.0785 18-104.4150 19-117.0058 20 -83.7060
21 -94.8854 22 -89.6334 23 -97.3588 24 -95.3366 25 -96.9346
26-102.1661 27 -97.1236 28-109.0516 29 -94.3844 30-102.8563
31-101.2739 32 -91.8391 33 -91.9550 34 -96.9701 35 -96.6513
36 -93.0114 37-100.9671 38 11.1785 39 -98.5397 40 -97.0388
41 -95.1038 42-102.3135 43-101.4194 44 -94.2088 45 -93.1578
46 -95.3654 47 -97.6701 48 -95.8913 49 -99.8594 50-116.3649
51-101.9803 52 -97.1930 53 -95.6439 54-106.5213 55-102.5348
56 -89.9801 57 -93.6341 58-102.0431 59 -95.7068 60 -91.4297
61 -93.5162 62 43.2120 63 -97.9301 64 -95.7309 65-132.9619
66-105.6368 67-110.4623 68 -91.8153 69 -92.2298 70 -90.5588
71-109.6477 72 -92.4770 73 -99.3849 74-101.4501 75-101.8200
76 -96.6232 77 -97.6193 78-102.5246 79-117.8237 80 -98.5732
81 -92.3993 82 -95.7331 83 -97.5635 84 -93.8161 85-105.1897
86 -15.9303 87 -99.1321 88 -96.9178 89 -96.7364 90-102.1649
91 -41.0697 92 -91.8258 93-116.9160 94 -97.7408 95-100.7084
96 -94.1462 97 -99.2452 98-125.7376 99-103.2419 100 -94.2105
101 -95.3853 102-104.7235 103-103.3571 104 -90.5608 105 -90.6651
106 -99.5781 107 -96.1396 108 -96.3156 109-134.9171
E-fermi : -14.2695 XC(G=0): -9.6662 alpha+bet :-13.4148
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -128.2442 2.00000
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256 -50.1632 2.00000
257 -50.1572 2.00000
258 -50.1506 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 0.3942: real time 0.4014
FORLOC: cpu time 0.1703: real time 0.1703
FORNL : cpu time 5.9401: real time 5.9449
STRESS: cpu time 15.2217: real time 15.2345
FORCOR: cpu time 0.6061: real time 0.6059
FORHAR: cpu time 0.2267: real time 0.2266
MIXING: cpu time 0.1053: real time 0.1053
OFIELD: cpu time 0.0001: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
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Local ************************************ 2625.31423 -2453.52500 586.24080
n-local -2395.27218 -2420.74835 -2305.12720 97.15011 53.54034 60.13621
augment 4236.26294 4283.52585 4210.90523 -64.06341 32.25386 -69.44381
Kinetic 29156.63686 29135.55083 29264.01299 45.06766 43.93890 -0.97078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 34790.0292844 59550.5062030 -12902.2307901 -2648.5988019 12394.5430323 -580.6803211
in kB 21924.3591828 37528.1859305 -8130.8681803 -1669.1228107 7810.9279853 -365.9394427
external PRESSURE = 17107.2256443 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.159E+03 0.185E+03 0.788E+04 0.123E+03 -.765E+02 -.744E+04 -.141E+01 0.142E+01 0.133E+02 0.375E+02 -.108E+03 -.457E+03
-.187E+04 -.861E+03 0.461E+04 0.180E+04 0.881E+03 -.392E+04 -.900E+02 -.385E+02 0.200E+02 0.611E+03 0.225E+03 -.706E+03
-.192E+02 -.554E+02 -.258E+03 -.563E+01 0.506E+02 0.107E+04 0.261E+00 -.126E+01 0.114E+02 0.267E+02 0.442E+01 -.822E+03
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-----------------------------------------------------------------------------------------------
-.185E+03 0.150E+03 0.116E+05 -.637E-11 -.182E-10 0.136E-10 0.447E+02 -.255E+02 0.566E+03 0.178E+03 -.802E+02 -.122E+05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77856 0.78749 5.77684 -0.482813 1.794009 -5.854201
4.63316 7.07724 2.05974 449.268550 206.228611 4.065054
0.77856 0.78749 15.17360 1.720486 -2.030722 -2.483930
2.34467 2.35360 13.60749 0.121682 -0.282550 3.603116
0.77856 0.78749 12.04138 -2.198851 -0.359329 2.340715
2.34467 2.35360 16.73971 3.266358 1.617833 -0.292605
3.73306 7.41432 12.31620 -3728.738880 7611.531603 5775.469678
2.34467 2.35360 7.34304 0.064361 -0.334158 -8.554053
0.77856 0.78749 8.90917 120.593508 -80.172556 95.717665
2.34467 2.35360 19.87193 9.872233 5.953682 13.877497
0.77856 0.78749 18.30582 187.022261 -149.792372 -887.841985
2.34467 2.35360 10.47528 -0.802583 0.349993 4.464481
0.77856 3.91971 5.77684 -4.661564 -4.162576 -6.434405
5.77476 5.18864 25.46813 -16324.684845 242687.756720 115510.549670
0.77856 3.91971 15.17360 2.555477 0.629364 9.511408
2.34467 5.48582 13.60749 -2.923648 -5.399772 7.204767
0.77856 3.91971 12.04138 -1.208705 0.254999 3.169004
2.34467 5.48582 16.73971 1.565441 -1.691947 -2.641591
1.03100 1.32046 19.30323 622.141097 779.864164 474.686816
2.34467 5.48582 7.34304 -2.144606 -4.497998 -2.108792
0.77856 3.91971 8.90917 -1.851258 -1.409933 2.356009
2.34467 5.48582 19.87193 -4.474744 -3.529975 28.611519
0.77856 3.91971 18.30582 5.244967 -3.514623 -3.655424
2.34467 5.48582 10.47528 -2.784846 -4.360517 5.416459
0.77856 7.05193 5.77684 -3.526091 1.647236 -8.218921
0.19698 1.22698 17.08094 -2.730241 -15.521490 -79.193708
0.77856 7.05193 15.17360 -4.716165 -4.826428 12.331939
2.34467 8.61804 13.60749 -231.891944 193.853053 -1609.275495
0.77856 7.05193 12.04138 -3.161056 -1.135424 2.513293
2.34467 8.61804 16.73971 -5.402652 3.665175 0.535532
8.33226 3.85620 17.23784 30.471760 48.745242 0.685743
2.34467 8.61804 7.34304 -2.259213 3.838171 -6.411679
0.77856 7.05193 8.90917 -0.990885 0.243475 3.910566
2.34467 8.61804 19.87193 -7.769888 3.993039 18.833075
0.77856 7.05193 18.30582 -3.414193 4.427288 -8.209724
2.34467 8.61804 10.47528 -4.728451 4.372295 0.930179
3.91078 0.78749 5.77684 0.786428 2.546718 1.032264
6.83750 0.58647 26.39543 -15.492411 5.515336 -17.250731
3.91078 0.78749 15.17360 4.777955 3.381357 13.184082
5.47689 2.35360 13.60749 1.112571 -0.162967 3.037164
3.91078 0.78749 12.04138 1.892578 2.994112 3.974706
5.47689 2.35360 16.73971 -37.947876 -4.868859 -9.576315
7.15314 2.53251 17.10422 -79.239635 -22.474543 7.396040
5.47689 2.35360 7.34304 -0.291983 -0.940437 -7.487621
3.91078 0.78749 8.90917 0.444575 1.539384 1.084957
5.47689 2.35360 19.87193 -6.653512 -27.043136 11.762982
3.91078 0.78749 18.30582 -4.653413 6.176759 -10.851892
5.47689 2.35360 10.47528 -2.603063 -2.696388 5.880648
3.91078 3.91971 5.77684 2.658649 -7.242017 -1.700158
7.25160 3.98684 9.69691 624.071808 197.237629 2350.628447
3.91078 3.91971 15.17360 1.330190 1.738806 14.770490
5.47689 5.48582 13.60749 2.698775 -3.138844 7.388580
3.91078 3.91971 12.04138 0.833377 -1.373801 3.867050
5.47689 5.48582 16.73971 -0.190421 1.162142 -3.852183
6.94327 5.12741 20.00974 132.561056 48.851279 28.151598
5.47689 5.48582 7.34304 1.952051 -3.944008 -7.105890
3.91078 3.91971 8.90917 0.616112 -4.337901 2.609332
5.47689 5.48582 19.87193 -119.628664 126.434113 -11.924126
3.91078 3.91971 18.30582 1.298569 -2.539578 -8.315894
5.47689 5.48582 10.47528 -3.590267 0.426218 10.132537
3.91078 7.05193 5.77684 0.295485 2.137446 -11.104026
5.78098 5.09643 25.42423 16459.822370-242716.465303-115572.182185
3.91078 7.05193 15.17360 9.077853 -8.340308 16.389272
5.47689 8.61804 13.60749 5.074230 3.695709 7.793843
3.91078 7.05193 12.04138 3732.677823 -7618.990837 -5772.013373
5.47689 8.61804 16.73971 3.456412 -0.751868 -5.554929
3.54376 7.95698 18.44604 -446.135975 1094.927330 159.618779
5.47689 8.61804 7.34304 0.156898 2.616794 -7.930316
3.91078 7.05193 8.90917 -1.500012 1.598862 2.288191
5.47689 8.61804 19.87193 7.466209 5.658706 31.038997
3.91078 7.05193 18.30582 449.934936 -1108.098166 -181.682598
5.47689 8.61804 10.47528 3.450552 4.491389 4.456983
7.04300 0.78749 5.77684 -0.846405 2.939217 -0.082719
9.20670 1.43739 8.14939 -26.681493 -52.936949 19.896068
7.04300 0.78749 15.17360 -2.673304 -5.397636 10.149374
8.60911 2.35360 13.60749 -2.028044 -0.236732 1.583255
7.04300 0.78749 12.04138 -0.669790 0.648708 2.687948
8.60911 2.35360 16.73971 47.397778 -10.069249 -58.547383
0.28340 0.52085 19.29779 -752.430117 -679.630907 516.019715
8.60911 2.35360 7.34304 -90.949459 139.171108 -129.975689
7.04300 0.78749 8.90917 -4.775931 1.021116 3.339716
8.60911 2.35360 19.87193 -7.919420 6.796239 13.346161
7.04300 0.78749 18.30582 3.473687 -7.136550 -3.581043
8.60911 2.35360 10.47528 3.016199 -3.901116 9.898002
7.04300 3.91971 5.77684 1.138289 -2.882873 4.813974
0.80982 4.07309 26.46792 -11.835182 16.708448 -16.271157
7.04300 3.91971 15.17360 -5.247164 4.553962 1.808002
8.60911 5.48582 13.60749 -2.135134 -0.977929 3.356411
7.04300 3.91971 12.04138 -1.076266 -2.167160 8.869547
8.60911 5.48582 16.73971 4.371516 36.428561 -10.967868
7.70152 3.23672 27.54313 -60.499443 51.110998 -108.421594
8.60911 5.48582 7.34304 0.544453 -2.668088 -7.954658
7.04300 3.91971 8.90917 -626.137669 -205.523466 -2362.767931
8.60911 5.48582 19.87193 27.743134 6.464224 8.816991
7.04300 3.91971 18.30582 -30.491758 14.795575 25.110054
8.60911 5.48582 10.47528 5.636758 3.079587 9.178178
7.04300 7.05193 5.77684 1.235058 -0.644467 -1.561337
3.56748 6.58950 2.02620 -450.384945 -209.375406 -23.081545
7.04300 7.05193 15.17360 -4.424580 -1.081928 15.286970
8.60911 8.61804 13.60749 -1.585239 0.381692 2.314381
7.04300 7.05193 12.04138 1.656935 -0.029732 5.346380
8.60911 8.61804 16.73971 -6.669741 -6.146261 -1.185860
5.88584 4.07665 20.03059 -43.640906 -153.495878 36.120176
8.60911 8.61804 7.34304 -0.710590 -2.728389 -9.845207
7.04300 7.05193 8.90917 1.336482 0.861850 2.962054
8.60911 8.61804 19.87193 -6.489372 -9.597337 12.758628
7.04300 7.05193 18.30582 2.086981 -2.699682 -8.623578
8.60911 8.61804 10.47528 -0.035805 0.918792 5.954375
2.46421 8.51869 14.45425 223.820197 -184.017056 1615.688832
-----------------------------------------------------------------------------------
total drift: 37.914241 43.944507 -56.961310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 18741.6376595718 eV
energy without entropy= 18741.6412396171 energy(sigma->0) = 18741.63885292
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4433: real time 0.4432
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 6909.1591: real time 6914.0121
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 2.137 5.944 5.230 13.312
2 2.597 6.801 9.611 19.009
3 2.225 6.083 6.051 14.359
4 2.146 5.952 2.535 10.633
5 2.161 5.935 3.123 11.220
6 2.291 6.217 7.718 16.227
7 2.311 5.180 6.924 14.415
8 2.154 5.945 2.070 10.170
9 2.326 6.306 4.594 13.226
10 2.160 6.031 5.388 13.579
11 3.008 7.645 8.052 18.705
12 2.144 5.924 2.111 10.179
13 2.123 5.920 4.917 12.959
14 0.000 0.000 0.000 0.000
15 2.198 6.043 5.952 14.192
16 2.150 5.950 2.830 10.930
17 2.161 5.949 3.003 11.113
18 2.300 6.219 7.781 16.300
19 2.975 7.569 7.900 18.444
20 2.062 5.764 0.411 8.238
21 2.173 5.916 3.130 11.218
22 2.000 5.807 0.224 8.031
23 2.207 6.046 5.224 13.476
24 2.166 5.917 3.148 11.231
25 2.132 5.903 4.583 12.619
26 2.520 6.795 6.907 16.222
27 2.185 6.031 5.215 13.431
28 2.496 6.541 6.734 15.770
29 2.159 5.931 2.634 10.723
30 2.290 6.227 7.549 16.066
31 2.500 6.750 6.553 15.803
32 2.150 5.917 1.931 9.998
33 2.132 5.860 1.455 9.447
34 2.166 5.985 4.348 12.498
35 2.162 6.009 4.514 12.685
36 2.153 5.882 2.191 10.226
37 2.185 5.959 6.830 14.975
38 0.000 0.000 0.000 0.000
39 2.209 6.070 6.136 14.416
40 2.168 6.002 4.257 12.427
41 2.166 5.946 3.143 11.256
42 2.292 6.270 7.236 15.797
43 2.525 6.757 6.635 15.917
44 2.157 5.976 2.993 11.126
45 2.138 5.894 2.028 10.059
46 2.119 5.988 2.826 10.932
47 2.189 6.033 5.383 13.605
48 2.185 5.975 3.643 11.804
49 2.179 5.922 6.511 14.612
50 2.429 6.040 6.613 15.081
51 2.234 6.122 7.207 15.563
52 2.175 6.006 4.633 12.815
53 2.172 5.960 3.385 11.517
54 2.325 6.278 8.078 16.681
55 2.431 6.739 6.842 16.011
56 2.118 5.868 1.099 9.085
57 2.140 5.884 2.094 10.118
58 2.372 6.542 6.449 15.363
59 2.157 5.972 3.953 12.083
60 2.125 5.873 1.442 9.441
61 2.102 5.852 2.126 10.080
62 0.000 0.000 0.000 0.000
63 2.213 6.077 5.898 14.188
64 2.163 5.987 3.741 11.891
65 2.297 5.149 6.884 14.330
66 2.322 6.275 7.931 16.527
67 2.566 6.542 6.612 15.720
68 2.146 5.914 1.966 10.026
69 2.137 5.827 1.524 9.487
70 2.015 5.826 0.337 8.178
71 2.489 6.395 6.465 15.349
72 2.141 5.895 1.877 9.912
73 2.157 5.945 6.183 14.286
74 2.491 6.754 6.340 15.584
75 2.249 6.128 7.170 15.546
76 2.164 5.985 3.661 11.810
77 2.198 6.009 4.602 12.809
78 2.476 6.798 7.044 16.319
79 2.995 7.593 7.969 18.557
80 2.366 6.427 5.228 14.022
81 2.143 5.901 1.945 9.989
82 2.147 5.964 3.627 11.739
83 2.221 6.051 5.460 13.732
84 2.165 5.948 2.616 10.729
85 2.243 6.023 8.033 16.298
86 0.000 0.000 0.000 0.000
87 2.220 6.082 6.207 14.510
88 2.170 5.991 3.947 12.107
89 2.193 5.998 4.125 12.316
90 2.297 6.266 7.198 15.761
91 1.912 0.021 0.000 1.933
92 2.140 5.910 1.650 9.700
93 2.419 6.060 6.704 15.183
94 2.154 6.043 4.353 12.550
95 2.367 6.372 6.786 15.525
96 2.164 5.943 2.807 10.914
97 2.178 5.926 6.238 14.342
98 2.597 6.793 9.613 19.003
99 2.257 6.160 7.501 15.918
100 2.139 5.949 2.353 10.441
101 2.174 5.957 3.316 11.446
102 2.311 6.256 7.829 16.397
103 2.434 6.729 7.029 16.193
104 2.131 5.905 1.442 9.477
105 2.123 5.836 1.181 9.140
106 2.173 6.036 5.728 13.937
107 2.167 5.994 4.439 12.600
108 2.184 5.965 3.792 11.941
109 1.252 3.194 11.378 15.824
--------------------------------------------------
tot 235.17 633.62 502.81 1371.60
total amount of memory used by VASP MPI-rank0 436013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22860. 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): 7081.954
User time (sec): 5984.913
System time (sec): 1097.042
Elapsed time (sec): 7107.968
Maximum memory used (kb): 902256.
Average memory used (kb): 0.
Minor page faults: 943970
Major page faults: 0
Voluntary context switches: 93362