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 2021.11.09 07:22:58
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 Ru_pv 28Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 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
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
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 1 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.164 0.313 0.253- 8 2.66 4 2.66 2 2.66 6 2.66 5 2.73 13 2.73 21 2.73 29 2.73
2 0.055 0.442 0.277- 21 2.66 1 2.66 13 2.66 19 2.66 6 2.73 14 2.73 22 2.73 30 2.73
3 0.133 0.067 0.282- 26 2.66 18 2.66 4 2.66 8 2.66 7 2.73 15 2.73 23 2.73 31 2.73
4 0.025 0.196 0.306- 13 2.66 1 2.66 3 2.66 15 2.66 21 2.66 23 2.66 8 2.73 16 2.73
24 2.73 32 2.73
5 0.414 0.313 0.253- 12 2.66 8 2.66 6 2.66 10 2.66 1 2.73 9 2.73 29 2.73 37 2.73
6 0.305 0.442 0.277- 29 2.66 5 2.66 1 2.66 27 2.66 2 2.73 10 2.73 30 2.73 38 2.73
7 0.383 0.067 0.282- 34 2.66 26 2.66 8 2.66 12 2.66 11 2.73 3 2.73 31 2.73 39 2.73
8 0.275 0.196 0.306- 1 2.66 5 2.66 7 2.66 3 2.66 29 2.66 31 2.66 4 2.73 12 2.73
32 2.73 40 2.73
9 0.664 0.313 0.253- 16 2.66 12 2.66 10 2.66 14 2.66 5 2.73 13 2.73 37 2.73 45 2.73
10 0.555 0.442 0.277- 37 2.66 9 2.66 5 2.66 35 2.66 6 2.73 14 2.73 38 2.73 46 2.73
11 0.633 0.067 0.282- 42 2.66 34 2.66 12 2.66 16 2.66 15 2.73 7 2.73 39 2.73 47 2.73
12 0.525 0.196 0.306- 5 2.66 9 2.66 11 2.66 7 2.66 37 2.66 39 2.66 8 2.73 16 2.73
40 2.73 48 2.73
13 0.914 0.313 0.253- 4 2.66 16 2.66 14 2.66 2 2.66 1 2.73 9 2.73 45 2.73 21 2.73
14 0.805 0.442 0.277- 45 2.66 13 2.66 9 2.66 43 2.66 10 2.73 2 2.73 46 2.73 22 2.73
15 0.883 0.067 0.282- 18 2.66 42 2.66 16 2.66 4 2.66 11 2.73 3 2.73 47 2.73 23 2.73
16 0.775 0.196 0.306- 9 2.66 13 2.66 15 2.66 11 2.66 45 2.66 47 2.66 4 2.73 12 2.73
48 2.73 24 2.73
17 0.103 0.822 0.311- 18 2.66 26 2.66 28 2.66 20 2.66 25 2.73 41 2.73 49 2.73 57 2.73
18 0.994 0.951 0.336- 15 2.66 3 2.66 17 2.66 41 2.66 49 2.66 23 2.66 42 2.73 26 2.73
50 2.73 58 2.73
19 0.072 0.577 0.341- 30 2.66 22 2.66 20 2.66 28 2.66 2 2.66 27 2.73 43 2.73 51 2.73
59 2.73
20 0.963 0.705 0.365- 51 2.66 19 2.66 43 2.66 41 2.66 17 2.66 49 2.66 28 2.73 44 2.73
52 2.73 60 2.73
21 0.041 0.331 0.370- 2 2.66 22 2.66 30 2.66 32 2.66 24 2.66 4 2.66 29 2.73 45 2.73
1 2.73 13 2.73 53 2.73 61 2.73
22 0.933 0.460 0.394- 43 2.66 19 2.66 21 2.66 45 2.66 51 2.66 53 2.66 30 2.73 46 2.73
2 2.73 14 2.73 54 2.73 62 2.73
23 0.011 0.086 0.399- 58 2.66 50 2.66 24 2.66 32 2.66 4 2.66 18 2.66 55 2.73 63 2.73
31 2.73 47 2.73 3 2.73 15 2.73
24 0.902 0.215 0.423- 55 2.66 23 2.66 47 2.66 45 2.66 21 2.66 53 2.66 32 2.73 48 2.73
56 2.73 64 2.73 4 2.73 16 2.73
25 0.353 0.822 0.311- 26 2.66 34 2.66 36 2.66 28 2.66 17 2.73 33 2.73 57 2.73 65 2.73
26 0.244 0.951 0.336- 3 2.66 7 2.66 25 2.66 17 2.66 57 2.66 31 2.66 34 2.73 18 2.73
58 2.73 66 2.73
27 0.322 0.577 0.341- 38 2.66 30 2.66 28 2.66 36 2.66 6 2.66 19 2.73 35 2.73 59 2.73
67 2.73
28 0.213 0.705 0.365- 59 2.66 27 2.66 19 2.66 17 2.66 25 2.66 57 2.66 20 2.73 36 2.73
60 2.73 68 2.73
29 0.291 0.331 0.370- 6 2.66 30 2.66 38 2.66 40 2.66 32 2.66 8 2.66 21 2.73 37 2.73
5 2.73 1 2.73 61 2.73 69 2.73
30 0.183 0.460 0.394- 19 2.66 27 2.66 29 2.66 21 2.66 59 2.66 61 2.66 22 2.73 38 2.73
6 2.73 2 2.73 62 2.73 70 2.73
31 0.261 0.086 0.399- 66 2.66 58 2.66 32 2.66 40 2.66 8 2.66 26 2.66 63 2.73 71 2.73
39 2.73 23 2.73 7 2.73 3 2.73
32 0.152 0.215 0.423- 63 2.66 31 2.66 23 2.66 21 2.66 29 2.66 61 2.66 24 2.73 40 2.73
64 2.73 72 2.73 8 2.73 4 2.73
33 0.603 0.822 0.311- 34 2.66 42 2.66 44 2.66 36 2.66 25 2.73 41 2.73 65 2.73 73 2.73
34 0.494 0.951 0.336- 7 2.66 11 2.66 33 2.66 25 2.66 65 2.66 39 2.66 42 2.73 26 2.73
66 2.73 74 2.73
35 0.572 0.577 0.341- 46 2.66 38 2.66 36 2.66 44 2.66 10 2.66 27 2.73 43 2.73 67 2.73
75 2.73
36 0.463 0.705 0.365- 67 2.66 35 2.66 27 2.66 25 2.66 33 2.66 65 2.66 28 2.73 44 2.73
68 2.73 76 2.73
37 0.541 0.331 0.370- 10 2.66 38 2.66 46 2.66 48 2.66 40 2.66 12 2.66 29 2.73 45 2.73
9 2.73 5 2.73 69 2.73 77 2.73
38 0.433 0.460 0.394- 27 2.66 35 2.66 37 2.66 29 2.66 67 2.66 69 2.66 30 2.73 46 2.73
10 2.73 6 2.73 70 2.73 78 2.73
39 0.511 0.086 0.399- 74 2.66 66 2.66 40 2.66 48 2.66 12 2.66 34 2.66 71 2.73 79 2.73
47 2.73 31 2.73 11 2.73 7 2.73
40 0.402 0.215 0.423- 71 2.66 39 2.66 31 2.66 29 2.66 37 2.66 69 2.66 32 2.73 48 2.73
72 2.73 80 2.73 12 2.73 8 2.73
41 0.853 0.822 0.311- 42 2.66 18 2.66 20 2.66 44 2.66 17 2.73 33 2.73 73 2.73 49 2.73
42 0.744 0.951 0.336- 11 2.66 15 2.66 41 2.66 33 2.66 73 2.66 47 2.66 34 2.73 18 2.73
74 2.73 50 2.73
43 0.822 0.577 0.341- 22 2.66 46 2.66 44 2.66 20 2.66 14 2.66 19 2.73 35 2.73 75 2.73
51 2.73
44 0.713 0.705 0.365- 75 2.66 43 2.66 35 2.66 33 2.66 41 2.66 73 2.66 20 2.73 36 2.73
76 2.73 52 2.73
45 0.791 0.331 0.370- 14 2.66 46 2.66 22 2.66 24 2.66 48 2.66 16 2.66 21 2.73 37 2.73
13 2.73 9 2.73 77 2.73 53 2.73
46 0.683 0.460 0.394- 35 2.66 43 2.66 45 2.66 37 2.66 75 2.66 77 2.66 22 2.73 38 2.73
14 2.73 10 2.73 78 2.73 54 2.73
47 0.761 0.086 0.399- 50 2.66 74 2.66 48 2.66 24 2.66 16 2.66 42 2.66 79 2.73 55 2.73
23 2.73 39 2.73 15 2.73 11 2.73
48 0.652 0.215 0.423- 79 2.66 47 2.66 39 2.66 37 2.66 45 2.66 77 2.66 24 2.73 40 2.73
80 2.73 56 2.73 16 2.73 12 2.73
49 0.980 0.840 0.428- 60 2.66 52 2.66 50 2.66 58 2.66 20 2.66 18 2.66 57 2.73 73 2.73
17 2.73 41 2.73 81 2.73 89 2.73
50 0.871 0.969 0.453- 55 2.66 47 2.66 23 2.66 49 2.66 73 2.66 81 2.66 82 2.73 90 2.73
74 2.73 58 2.73 18 2.73 42 2.73
51 0.949 0.595 0.457- 20 2.66 52 2.66 60 2.66 22 2.66 62 2.66 54 2.66 83 2.73 91 2.73
59 2.73 75 2.73 19 2.73 43 2.73
52 0.841 0.724 0.482- 83 2.66 73 2.66 49 2.66 51 2.66 75 2.66 81 2.66 60 2.73 76 2.73
20 2.73 44 2.73 84 2.73 92 2.73
53 0.919 0.350 0.487- 64 2.66 56 2.66 24 2.66 22 2.66 54 2.66 62 2.66 61 2.73 77 2.73
21 2.73 45 2.73 85 2.73 93 2.73
54 0.810 0.479 0.511- 83 2.66 85 2.66 53 2.66 77 2.66 75 2.66 51 2.66 94 2.71 78 2.73
62 2.73 22 2.73 46 2.73 86 2.73
55 0.888 0.104 0.516- 24 2.66 50 2.66 90 2.66 82 2.66 56 2.66 64 2.66 87 2.70 95 2.70
23 2.73 47 2.73 63 2.73 79 2.73
56 0.779 0.233 0.540- 87 2.62 77 2.66 53 2.66 55 2.66 79 2.66 85 2.66 88 2.71 96 2.72
64 2.73 80 2.73 24 2.73 48 2.73
57 0.230 0.840 0.428- 68 2.66 60 2.66 58 2.66 66 2.66 28 2.66 26 2.66 49 2.73 65 2.73
25 2.73 17 2.73 89 2.73 97 2.73
58 0.121 0.969 0.453- 63 2.66 23 2.66 31 2.66 57 2.66 49 2.66 89 2.66 90 2.73 98 2.73
66 2.73 50 2.73 26 2.73 18 2.73
59 0.199 0.595 0.457- 28 2.66 60 2.66 68 2.66 30 2.66 70 2.66 62 2.66 91 2.73 99 2.73
51 2.73 67 2.73 27 2.73 19 2.73
60 0.091 0.724 0.482- 91 2.66 49 2.66 57 2.66 59 2.66 51 2.66 89 2.66 52 2.73 68 2.73
28 2.73 20 2.73 92 2.73 100 2.73
61 0.169 0.350 0.487- 72 2.66 64 2.66 32 2.66 30 2.66 62 2.66 70 2.66 53 2.73 69 2.73
29 2.73 21 2.73 93 2.73 101 2.73
62 0.060 0.479 0.511- 91 2.66 93 2.66 61 2.66 53 2.66 51 2.66 59 2.66 94 2.70 70 2.73
54 2.73 30 2.73 22 2.73 102 2.74
63 0.138 0.104 0.516- 32 2.66 58 2.66 98 2.66 90 2.66 64 2.66 72 2.66 95 2.70 103 2.71
31 2.73 23 2.73 71 2.73 55 2.73
64 0.029 0.233 0.540- 95 2.62 53 2.66 61 2.66 63 2.66 55 2.66 93 2.66 104 2.72 96 2.72
56 2.73 72 2.73 32 2.73 24 2.73
65 0.480 0.840 0.428- 76 2.66 68 2.66 66 2.66 74 2.66 36 2.66 34 2.66 57 2.73 73 2.73
33 2.73 25 2.73 97 2.73 105 2.73
66 0.371 0.969 0.453- 71 2.66 31 2.66 39 2.66 65 2.66 57 2.66 97 2.66 98 2.73 106 2.73
74 2.73 58 2.73 34 2.73 26 2.73
67 0.449 0.595 0.457- 36 2.66 68 2.66 76 2.66 38 2.66 78 2.66 70 2.66 99 2.73 107 2.73
59 2.73 75 2.73 35 2.73 27 2.73
68 0.341 0.724 0.482- 99 2.66 57 2.66 65 2.66 67 2.66 59 2.66 97 2.66 60 2.73 76 2.73
36 2.73 28 2.73 100 2.73 108 2.73
69 0.419 0.350 0.487- 80 2.66 72 2.66 40 2.66 38 2.66 70 2.66 78 2.66 61 2.73 77 2.73
37 2.73 29 2.73 101 2.73 109 2.73
70 0.310 0.479 0.511- 110 2.65 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 78 2.73
62 2.73 38 2.73 30 2.73 102 2.73
71 0.388 0.104 0.516- 40 2.66 66 2.66 106 2.66 98 2.66 72 2.66 80 2.66 111 2.70 103 2.70
39 2.73 31 2.73 79 2.73 63 2.73
72 0.279 0.233 0.540- 103 2.62 61 2.66 69 2.66 71 2.66 63 2.66 101 2.66 112 2.72 104 2.72
64 2.73 80 2.73 40 2.73 32 2.73
73 0.730 0.840 0.428- 52 2.66 76 2.66 74 2.66 50 2.66 44 2.66 42 2.66 49 2.73 65 2.73
41 2.73 33 2.73 105 2.73 81 2.73
74 0.621 0.969 0.453- 79 2.66 39 2.66 47 2.66 73 2.66 65 2.66 105 2.66 106 2.73 82 2.73
66 2.73 50 2.73 42 2.73 34 2.73
75 0.699 0.595 0.457- 44 2.66 76 2.66 52 2.66 46 2.66 54 2.66 78 2.66 107 2.73 83 2.73
51 2.73 67 2.73 43 2.73 35 2.73
76 0.591 0.724 0.482- 107 2.66 65 2.66 73 2.66 75 2.66 67 2.66 105 2.66 52 2.73 68 2.73
44 2.73 36 2.73 108 2.73 84 2.73
77 0.669 0.350 0.487- 56 2.66 80 2.66 48 2.66 46 2.66 78 2.66 54 2.66 53 2.73 69 2.73
45 2.73 37 2.73 109 2.73 85 2.73
78 0.560 0.479 0.511- 110 2.65 107 2.66 109 2.66 77 2.66 69 2.66 67 2.66 75 2.66 86 2.73
54 2.73 70 2.73 46 2.73 38 2.73
79 0.638 0.104 0.516- 48 2.66 74 2.66 82 2.66 106 2.66 80 2.66 56 2.66 87 2.70 111 2.70
47 2.73 39 2.73 55 2.73 71 2.73
80 0.529 0.233 0.540- 111 2.62 69 2.66 77 2.66 79 2.66 71 2.66 109 2.66 88 2.71 112 2.72
56 2.73 72 2.73 48 2.73 40 2.73
81 0.857 0.859 0.545- 82 2.66 90 2.66 92 2.66 84 2.66 52 2.66 50 2.66 113 2.71 120 2.71
89 2.73 105 2.73 49 2.73 73 2.73
82 0.749 0.988 0.570- 113 2.62 114 2.66 121 2.66 81 2.66 105 2.66 79 2.66 55 2.66 87 2.67
50 2.73 74 2.73 106 2.73 90 2.73
83 0.827 0.614 0.574- 94 2.65 54 2.66 52 2.66 84 2.66 92 2.66 115 2.67 86 2.68 122 2.71
51 2.73 75 2.73 91 2.73 107 2.73
84 0.718 0.742 0.599- 116 2.59 123 2.60 115 2.61 105 2.66 81 2.66 83 2.66 107 2.66 113 2.69
92 2.73 108 2.73 52 2.73 76 2.73
85 0.796 0.368 0.604- 117 2.60 124 2.65 86 2.66 94 2.66 54 2.66 56 2.66 96 2.67 88 2.68
93 2.73 109 2.73 53 2.73 77 2.73
86 0.686 0.497 0.628- 117 2.53 109 2.65 115 2.66 85 2.66 107 2.67 83 2.68 110 2.72 78 2.73
118 2.73 54 2.73 94 2.74 125 2.75
87 0.766 0.124 0.631- 119 2.60 126 2.61 56 2.62 88 2.63 96 2.64 114 2.66 121 2.66 82 2.67
55 2.70 79 2.70 95 2.72 111 2.73
88 0.656 0.250 0.657- 119 2.59 111 2.63 87 2.63 117 2.66 85 2.68 109 2.68 56 2.71 80 2.71
96 2.72 112 2.73
89 0.107 0.859 0.545- 90 2.66 98 2.66 100 2.66 92 2.66 60 2.66 58 2.66 120 2.70 127 2.72
81 2.73 97 2.73 57 2.73 49 2.73
90 0.999 0.988 0.570- 120 2.63 121 2.66 128 2.66 89 2.66 81 2.66 55 2.66 63 2.66 95 2.67
58 2.73 50 2.73 98 2.73 82 2.73
91 0.077 0.614 0.574- 94 2.65 62 2.66 60 2.66 92 2.66 100 2.66 129 2.68 102 2.68 122 2.70
59 2.73 51 2.73 83 2.73 99 2.73
92 0.968 0.742 0.599- 123 2.59 130 2.59 81 2.66 89 2.66 91 2.66 83 2.66 120 2.68 122 2.69
84 2.73 100 2.73 60 2.73 52 2.73
93 0.046 0.368 0.604- 131 2.63 124 2.64 94 2.66 62 2.66 64 2.66 102 2.67 96 2.67 104 2.67
85 2.73 101 2.73 61 2.73 53 2.73
94 0.938 0.497 0.627- 124 2.50 122 2.62 91 2.65 83 2.65 93 2.66 85 2.66 62 2.70 54 2.71
102 2.74 86 2.74 132 2.80 125 2.81
95 0.016 0.124 0.631- 126 2.59 133 2.60 64 2.62 104 2.63 96 2.64 121 2.66 128 2.66 90 2.67
55 2.70 63 2.70 87 2.72 103 2.73
96 0.906 0.251 0.657- 126 2.59 87 2.64 95 2.64 85 2.67 93 2.67 56 2.72 64 2.72 88 2.72
104 2.72 124 2.75
97 0.357 0.859 0.545- 98 2.66 106 2.66 108 2.66 100 2.66 68 2.66 66 2.66 127 2.71 134 2.72
89 2.73 105 2.73 65 2.73 57 2.73
98 0.249 0.988 0.570- 127 2.62 128 2.66 135 2.66 97 2.66 89 2.66 63 2.66 71 2.66 103 2.68
66 2.73 58 2.73 106 2.73 90 2.73
99 0.327 0.614 0.574- 110 2.63 102 2.66 70 2.66 68 2.66 100 2.66 108 2.66 129 2.68 136 2.70
67 2.73 59 2.73 91 2.73 107 2.73
100 0.218 0.742 0.599- 137 2.60 130 2.60 129 2.60 89 2.66 97 2.66 99 2.66 91 2.66 127 2.69
92 2.73 108 2.73 68 2.73 60 2.73
101 0.296 0.368 0.604- 131 2.62 138 2.64 110 2.64 102 2.66 70 2.66 72 2.66 112 2.67 104 2.68
93 2.73 109 2.73 69 2.73 61 2.73
102 0.189 0.497 0.629- 131 2.52 101 2.66 129 2.66 99 2.66 93 2.67 91 2.68 110 2.71 70 2.73
94 2.74 62 2.74 132 2.74 139 2.77
103 0.266 0.125 0.631- 133 2.60 140 2.61 72 2.62 104 2.63 112 2.63 128 2.66 135 2.66 98 2.68
71 2.70 63 2.71 111 2.72 95 2.73
104 0.156 0.251 0.657- 133 2.59 95 2.63 103 2.63 93 2.67 101 2.68 131 2.68 64 2.72 72 2.72
96 2.72 112 2.73
105 0.607 0.859 0.545- 106 2.66 82 2.66 84 2.66 108 2.66 76 2.66 74 2.66 134 2.70 113 2.72
81 2.73 97 2.73 73 2.73 65 2.73
106 0.499 0.988 0.570- 134 2.63 135 2.66 114 2.66 105 2.66 97 2.66 71 2.66 79 2.66 111 2.67
74 2.73 66 2.73 98 2.73 82 2.73
107 0.577 0.614 0.574- 110 2.64 78 2.66 76 2.66 108 2.66 84 2.66 86 2.67 115 2.68 136 2.68
75 2.73 67 2.73 83 2.73 99 2.73
108 0.468 0.742 0.599- 137 2.59 116 2.59 97 2.66 105 2.66 107 2.66 99 2.66 136 2.68 134 2.68
84 2.73 100 2.73 76 2.73 68 2.73
109 0.546 0.368 0.604- 117 2.63 110 2.65 138 2.65 86 2.65 78 2.66 80 2.66 112 2.67 88 2.68
85 2.73 101 2.73 77 2.73 69 2.73
110 0.437 0.497 0.624- 138 2.55 99 2.63 107 2.64 101 2.64 109 2.65 70 2.65 78 2.65 136 2.66
102 2.71 86 2.72 118 2.78 139 2.85
111 0.516 0.124 0.631- 140 2.59 119 2.60 80 2.62 88 2.63 112 2.64 135 2.66 114 2.66 106 2.67
71 2.70 79 2.70 103 2.72 87 2.73
112 0.406 0.251 0.657- 140 2.60 103 2.63 111 2.64 101 2.67 109 2.67 72 2.72 80 2.72 88 2.73
104 2.73 138 2.75
113 0.736 0.880 0.661- 82 2.62 121 2.63 114 2.64 123 2.65 116 2.66 84 2.69 81 2.71 105 2.72
134 2.72 120 2.73
114 0.626 0.007 0.683- 119 2.56 134 2.64 113 2.64 87 2.66 82 2.66 111 2.66 106 2.66 121 2.72
135 2.73
115 0.705 0.633 0.688- 84 2.61 123 2.62 116 2.62 86 2.66 83 2.67 107 2.68 125 2.69 118 2.71
122 2.72 136 2.73
116 0.595 0.760 0.708- 84 2.59 108 2.59 115 2.62 134 2.65 113 2.66 136 2.66 137 2.72 123 2.73
117 0.676 0.389 0.714- 86 2.53 85 2.60 109 2.63 88 2.66 125 2.67 118 2.70 124 2.72 138 2.76
118 0.562 0.516 0.744- 142 1.81 138 2.57 136 2.61 139 2.68 117 2.70 115 2.71 86 2.73 125 2.73
110 2.78
119 0.643 0.138 0.741- 114 2.56 88 2.59 111 2.60 87 2.60 140 2.71 126 2.74
120 0.986 0.879 0.661- 90 2.63 128 2.64 130 2.64 121 2.64 123 2.65 92 2.68 89 2.70 81 2.71
127 2.73 113 2.73
121 0.876 0.007 0.683- 126 2.56 113 2.63 120 2.64 95 2.66 87 2.66 90 2.66 82 2.66 114 2.72
128 2.73
122 0.954 0.629 0.690- 94 2.62 132 2.63 125 2.65 123 2.68 130 2.68 92 2.69 91 2.70 83 2.71
115 2.72 129 2.73
123 0.845 0.760 0.708- 92 2.59 84 2.60 115 2.62 113 2.65 120 2.65 122 2.68 130 2.72 116 2.73
124 0.926 0.395 0.715- 94 2.50 125 2.62 132 2.63 93 2.64 85 2.65 117 2.72 131 2.73 96 2.75
125 0.812 0.517 0.747- 142 2.18 124 2.62 122 2.65 117 2.67 115 2.69 118 2.73 86 2.75 132 2.79
94 2.81
126 0.894 0.138 0.742- 121 2.56 96 2.59 95 2.59 87 2.61 133 2.71 119 2.74
127 0.236 0.880 0.661- 98 2.62 135 2.63 128 2.64 137 2.64 130 2.66 100 2.69 97 2.71 89 2.72
120 2.73 134 2.73
128 0.126 0.007 0.682- 133 2.56 120 2.64 127 2.64 98 2.66 95 2.66 103 2.66 90 2.66 121 2.73
135 2.73
129 0.204 0.634 0.688- 100 2.60 137 2.62 130 2.63 102 2.66 132 2.67 99 2.68 91 2.68 139 2.68
122 2.73 136 2.74
130 0.095 0.761 0.708- 92 2.59 100 2.60 129 2.63 120 2.64 127 2.66 122 2.68 123 2.72 137 2.73
131 0.175 0.390 0.714- 102 2.52 101 2.62 93 2.63 132 2.67 104 2.68 138 2.70 139 2.71 124 2.73
132 0.068 0.518 0.747- 141 2.29 124 2.63 122 2.63 129 2.67 131 2.67 139 2.70 102 2.74 125 2.79
94 2.80
133 0.142 0.138 0.742- 128 2.56 104 2.59 103 2.60 95 2.60 126 2.71 140 2.75
134 0.486 0.879 0.661- 106 2.63 114 2.64 135 2.65 116 2.65 137 2.65 108 2.68 105 2.70 97 2.72
113 2.72 127 2.73
135 0.376 0.007 0.683- 140 2.56 127 2.63 134 2.65 111 2.66 106 2.66 103 2.66 98 2.66 128 2.73
114 2.73
136 0.455 0.629 0.690- 118 2.61 139 2.61 110 2.66 116 2.66 108 2.68 137 2.68 107 2.68 99 2.70
115 2.73 129 2.74
137 0.345 0.760 0.708- 108 2.59 100 2.60 129 2.62 127 2.64 134 2.65 136 2.68 116 2.72 130 2.73
138 0.423 0.395 0.715- 110 2.55 118 2.57 139 2.63 101 2.64 109 2.65 131 2.70 112 2.75 117 2.76
139 0.316 0.520 0.747- 141 1.79 136 2.61 138 2.63 118 2.68 129 2.68 132 2.70 131 2.71 102 2.77
110 2.85
140 0.394 0.138 0.742- 135 2.56 111 2.59 112 2.60 103 2.61 119 2.71 133 2.75
141 0.229 0.539 0.820- 139 1.79 132 2.29
142 0.660 0.526 0.817- 118 1.81 125 2.18
LATTYP: Found a simple monoclinic cell.
ALAT = 19.8130568518
B/A-ratio = 1.0094353511
C/A-ratio = 1.3539879663
COS(beta) = -0.9343773524
Lattice vectors:
A1 = ( -9.5431059100, -17.3633623300, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -20.0000000000)
A3 = ( 20.4495059100, 17.3633623300, 0.0000000000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 3787.4355
direct lattice vectors reciprocal lattice vectors
10.906400000 0.000000000 0.000000000 0.091689283 0.007199035 0.000000000
-1.363294090 17.363362330 0.000000000 0.000000000 0.057592532 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
10.906400000 17.416799998 20.000000000 0.091971467 0.057592532 0.050000000
position of ions in fractional coordinates (direct lattice)
0.164170650 0.312732440 0.252797970
0.055277280 0.441585460 0.277166470
0.133498610 0.067356060 0.282039970
0.024605230 0.196209080 0.306408470
0.414170650 0.312732440 0.252797970
0.305277280 0.441585460 0.277166470
0.383498610 0.067356060 0.282039970
0.274605230 0.196209080 0.306408470
0.664170650 0.312732440 0.252797970
0.555277280 0.441585460 0.277166470
0.633498610 0.067356060 0.282039970
0.524605230 0.196209080 0.306408470
0.914170650 0.312732440 0.252797970
0.805277280 0.441585460 0.277166470
0.883498610 0.067356060 0.282039970
0.774605230 0.196209080 0.306408470
0.102826560 0.821979680 0.311281970
0.993933180 0.950832700 0.335650470
0.072154510 0.576603300 0.340524470
0.963261140 0.705456320 0.364892970
0.041482460 0.331226920 0.369766470
0.932589090 0.460079940 0.394134970
0.010810420 0.085850540 0.399008970
0.901917040 0.214703560 0.423377470
0.352826560 0.821979680 0.311281970
0.243933180 0.950832700 0.335650470
0.322154510 0.576603300 0.340524470
0.213261140 0.705456320 0.364892970
0.291482460 0.331226920 0.369766470
0.182589090 0.460079940 0.394134970
0.260810420 0.085850540 0.399008970
0.151917040 0.214703560 0.423377470
0.602826560 0.821979680 0.311281970
0.493933180 0.950832700 0.335650470
0.572154510 0.576603300 0.340524470
0.463261140 0.705456320 0.364892970
0.541482460 0.331226920 0.369766470
0.432589090 0.460079940 0.394134970
0.510810420 0.085850540 0.399008970
0.401917040 0.214703560 0.423377470
0.852826560 0.821979680 0.311281970
0.743933180 0.950832700 0.335650470
0.822154510 0.576603300 0.340524470
0.713261140 0.705456320 0.364892970
0.791482460 0.331226920 0.369766470
0.682589090 0.460079940 0.394134970
0.760810420 0.085850540 0.399008970
0.651917040 0.214703560 0.423377470
0.980138370 0.840474160 0.428250970
0.871245000 0.969327180 0.452619470
0.949466320 0.595097780 0.457492970
0.840572950 0.723950800 0.481861470
0.918794270 0.349721410 0.486735470
0.809900900 0.478574420 0.511105970
0.888122230 0.104345030 0.515975970
0.779228850 0.233198040 0.540345970
0.230138370 0.840474160 0.428250970
0.121245000 0.969327180 0.452619470
0.199466320 0.595097780 0.457492970
0.090572950 0.723950800 0.481861470
0.168794270 0.349721410 0.486735470
0.059900900 0.478574420 0.511105970
0.138122230 0.104345030 0.515975970
0.029228850 0.233198040 0.540345970
0.480138370 0.840474160 0.428250970
0.371245000 0.969327180 0.452619470
0.449466320 0.595097780 0.457492970
0.340572950 0.723950800 0.481861470
0.418794270 0.349721410 0.486735470
0.309900900 0.478574420 0.511105970
0.388122230 0.104345030 0.515975970
0.279228850 0.233198040 0.540345970
0.730138370 0.840474160 0.428250970
0.621245000 0.969327180 0.452619470
0.699466320 0.595097780 0.457492970
0.590572950 0.723950800 0.481861470
0.668794270 0.349721410 0.486735470
0.559900900 0.478574420 0.511105970
0.638122230 0.104345030 0.515975970
0.529228850 0.233198040 0.540345970
0.857450180 0.858968650 0.545220970
0.748556810 0.987821660 0.569585970
0.826778130 0.613592270 0.574460970
0.717884760 0.742445280 0.598830970
0.796106080 0.368215890 0.603705970
0.686348120 0.496605580 0.628319830
0.766077160 0.124227520 0.631215200
0.656449270 0.250293270 0.656569680
0.107450180 0.858968650 0.545220970
0.998556810 0.987821660 0.569585970
0.076778130 0.613592270 0.574460970
0.967884760 0.742445280 0.598830970
0.046106080 0.368215890 0.603705970
0.937576640 0.497261160 0.626697400
0.015506240 0.124345930 0.631335610
0.906238880 0.251104680 0.656949450
0.357450180 0.858968650 0.545220970
0.248556810 0.987821660 0.569585970
0.326778130 0.613592270 0.574460970
0.217884760 0.742445280 0.598830970
0.296106080 0.368215890 0.603705970
0.188557170 0.496807120 0.628563760
0.265794160 0.124617550 0.631449270
0.156032640 0.250713310 0.656975450
0.607450180 0.858968650 0.545220970
0.498556810 0.987821660 0.569585970
0.576778130 0.613592270 0.574460970
0.467884760 0.742445280 0.598830970
0.546106080 0.368215890 0.603705970
0.436825180 0.496670500 0.623503580
0.515511490 0.124298330 0.631339240
0.406461430 0.251158180 0.656823120
0.735933500 0.879554040 0.661122800
0.626463330 0.006982810 0.682513320
0.705262110 0.633176170 0.688188030
0.595252600 0.759788970 0.708102330
0.675787140 0.388901180 0.713759820
0.561582460 0.516298520 0.744426800
0.642563270 0.138034780 0.741466820
0.986202330 0.879114150 0.660839920
0.876200820 0.006832090 0.682633220
0.953966100 0.629180090 0.690418480
0.845491530 0.760204380 0.708145910
0.925858280 0.395028250 0.714728750
0.811840600 0.516885740 0.747328050
0.893791100 0.137994530 0.741597340
0.236316770 0.879586470 0.661094120
0.126192680 0.006970550 0.682457080
0.204288470 0.633558790 0.688246840
0.094749820 0.760538490 0.708164390
0.175474370 0.390488240 0.714166740
0.068256750 0.518156060 0.746748170
0.142265250 0.138007940 0.741559460
0.486395160 0.879151240 0.660925950
0.376246050 0.006950170 0.682643780
0.454812290 0.629320540 0.689638430
0.345490920 0.760468160 0.708147660
0.423197870 0.394615020 0.714849570
0.316431130 0.519737220 0.747280850
0.394252450 0.138022620 0.741605140
0.228661320 0.539213130 0.819910500
0.660047150 0.525548730 0.817443310
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
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
----------------------------------------------------------------------------------------
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 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045845 0.003600 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1184
number of dos NEDOS = 301 number of ions NIONS = 142
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 476280
max r-space proj IRMAX = 1858 max aug-charges IRDMAX= 5992
dimension x,y,z NGX = 54 NGY = 90 NGZ = 98
dimension x,y,z NGXF= 108 NGYF= 180 NGZF= 196
support grid NGXF= 108 NGYF= 180 NGZF= 196
ions per type = 140 2
NGX,Y,Z is equivalent to a cutoff of 8.23, 8.59, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.46, 17.18, 16.29 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 = 400.0 eV 29.40 Ry 5.42 a.u. 17.79 28.40 32.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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= -0.272E-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 = 101.07 16.00
Ionic Valenz
ZVAL = 14.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.25 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1972.0000 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 = 0.21E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.67 179.99
Fermi-wavevector in a.u.,A,eV,Ry = 1.317029 2.488824 23.600200 1.734566
Thomas-Fermi vector in A = 2.447099
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 198
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 : 400.00
volume of cell : 3787.44
direct lattice vectors reciprocal lattice vectors
10.906400000 0.000000000 0.000000000 0.091689283 0.007199035 0.000000000
-1.363294090 17.363362330 0.000000000 0.000000000 0.057592532 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
10.906400000 17.416799998 20.000000000 0.091971467 0.057592532 0.050000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04584464 0.00359952 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.16417065 0.31273244 0.25279797
0.05527728 0.44158546 0.27716647
0.13349861 0.06735606 0.28203997
0.02460523 0.19620908 0.30640847
0.41417065 0.31273244 0.25279797
0.30527728 0.44158546 0.27716647
0.38349861 0.06735606 0.28203997
0.27460523 0.19620908 0.30640847
0.66417065 0.31273244 0.25279797
0.55527728 0.44158546 0.27716647
0.63349861 0.06735606 0.28203997
0.52460523 0.19620908 0.30640847
0.91417065 0.31273244 0.25279797
0.80527728 0.44158546 0.27716647
0.88349861 0.06735606 0.28203997
0.77460523 0.19620908 0.30640847
0.10282656 0.82197968 0.31128197
0.99393318 0.95083270 0.33565047
0.07215451 0.57660330 0.34052447
0.96326114 0.70545632 0.36489297
0.04148246 0.33122692 0.36976647
0.93258909 0.46007994 0.39413497
0.01081042 0.08585054 0.39900897
0.90191704 0.21470356 0.42337747
0.35282656 0.82197968 0.31128197
0.24393318 0.95083270 0.33565047
0.32215451 0.57660330 0.34052447
0.21326114 0.70545632 0.36489297
0.29148246 0.33122692 0.36976647
0.18258909 0.46007994 0.39413497
0.26081042 0.08585054 0.39900897
0.15191704 0.21470356 0.42337747
0.60282656 0.82197968 0.31128197
0.49393318 0.95083270 0.33565047
0.57215451 0.57660330 0.34052447
0.46326114 0.70545632 0.36489297
0.54148246 0.33122692 0.36976647
0.43258909 0.46007994 0.39413497
0.51081042 0.08585054 0.39900897
0.40191704 0.21470356 0.42337747
0.85282656 0.82197968 0.31128197
0.74393318 0.95083270 0.33565047
0.82215451 0.57660330 0.34052447
0.71326114 0.70545632 0.36489297
0.79148246 0.33122692 0.36976647
0.68258909 0.46007994 0.39413497
0.76081042 0.08585054 0.39900897
0.65191704 0.21470356 0.42337747
0.98013837 0.84047416 0.42825097
0.87124500 0.96932718 0.45261947
0.94946632 0.59509778 0.45749297
0.84057295 0.72395080 0.48186147
0.91879427 0.34972141 0.48673547
0.80990090 0.47857442 0.51110597
0.88812223 0.10434503 0.51597597
0.77922885 0.23319804 0.54034597
0.23013837 0.84047416 0.42825097
0.12124500 0.96932718 0.45261947
0.19946632 0.59509778 0.45749297
0.09057295 0.72395080 0.48186147
0.16879427 0.34972141 0.48673547
0.05990090 0.47857442 0.51110597
0.13812223 0.10434503 0.51597597
0.02922885 0.23319804 0.54034597
0.48013837 0.84047416 0.42825097
0.37124500 0.96932718 0.45261947
0.44946632 0.59509778 0.45749297
0.34057295 0.72395080 0.48186147
0.41879427 0.34972141 0.48673547
0.30990090 0.47857442 0.51110597
0.38812223 0.10434503 0.51597597
0.27922885 0.23319804 0.54034597
0.73013837 0.84047416 0.42825097
0.62124500 0.96932718 0.45261947
0.69946632 0.59509778 0.45749297
0.59057295 0.72395080 0.48186147
0.66879427 0.34972141 0.48673547
0.55990090 0.47857442 0.51110597
0.63812223 0.10434503 0.51597597
0.52922885 0.23319804 0.54034597
0.85745018 0.85896865 0.54522097
0.74855681 0.98782166 0.56958597
0.82677813 0.61359227 0.57446097
0.71788476 0.74244528 0.59883097
0.79610608 0.36821589 0.60370597
0.68634812 0.49660558 0.62831983
0.76607716 0.12422752 0.63121520
0.65644927 0.25029327 0.65656968
0.10745018 0.85896865 0.54522097
0.99855681 0.98782166 0.56958597
0.07677813 0.61359227 0.57446097
0.96788476 0.74244528 0.59883097
0.04610608 0.36821589 0.60370597
0.93757664 0.49726116 0.62669740
0.01550624 0.12434593 0.63133561
0.90623888 0.25110468 0.65694945
0.35745018 0.85896865 0.54522097
0.24855681 0.98782166 0.56958597
0.32677813 0.61359227 0.57446097
0.21788476 0.74244528 0.59883097
0.29610608 0.36821589 0.60370597
0.18855717 0.49680712 0.62856376
0.26579416 0.12461755 0.63144927
0.15603264 0.25071331 0.65697545
0.60745018 0.85896865 0.54522097
0.49855681 0.98782166 0.56958597
0.57677813 0.61359227 0.57446097
0.46788476 0.74244528 0.59883097
0.54610608 0.36821589 0.60370597
0.43682518 0.49667050 0.62350358
0.51551149 0.12429833 0.63133924
0.40646143 0.25115818 0.65682312
0.73593350 0.87955404 0.66112280
0.62646333 0.00698281 0.68251332
0.70526211 0.63317617 0.68818803
0.59525260 0.75978897 0.70810233
0.67578714 0.38890118 0.71375982
0.56158246 0.51629852 0.74442680
0.64256327 0.13803478 0.74146682
0.98620233 0.87911415 0.66083992
0.87620082 0.00683209 0.68263322
0.95396610 0.62918009 0.69041848
0.84549153 0.76020438 0.70814591
0.92585828 0.39502825 0.71472875
0.81184060 0.51688574 0.74732805
0.89379110 0.13799453 0.74159734
0.23631677 0.87958647 0.66109412
0.12619268 0.00697055 0.68245708
0.20428847 0.63355879 0.68824684
0.09474982 0.76053849 0.70816439
0.17547437 0.39048824 0.71416674
0.06825675 0.51815606 0.74674817
0.14226525 0.13800794 0.74155946
0.48639516 0.87915124 0.66092595
0.37624605 0.00695017 0.68264378
0.45481229 0.62932054 0.68963843
0.34549092 0.76046816 0.70814766
0.42319787 0.39461502 0.71484957
0.31643113 0.51973722 0.74728085
0.39425245 0.13802262 0.74160514
0.22866132 0.53921313 0.81991050
0.66004715 0.52554873 0.81744331
position of ions in cartesian coordinates (Angst):
1.36416449 5.43008667 5.05595940
0.00086528 7.66740834 5.54332940
1.36416312 1.16952767 5.64079940
0.00086380 3.40684935 6.12816940
4.09076449 5.43008667 5.05595940
2.72746528 7.66740834 5.54332940
4.09076312 1.16952767 5.64079940
2.72746380 3.40684935 6.12816940
6.81736449 5.43008667 5.05595940
5.45406528 7.66740834 5.54332940
6.81736312 1.16952767 5.64079940
5.45406380 3.40684935 6.12816940
9.54396449 5.43008667 5.05595940
8.18066528 7.66740834 5.54332940
9.54396312 1.16952767 5.64079940
8.18066380 3.40684935 6.12816940
0.00086755 14.27233101 6.22563940
9.54396823 16.50965269 6.71300940
0.00086608 10.01177202 6.81048940
9.54396687 12.24909369 7.29785940
0.00086460 5.75121303 7.39532940
9.54396539 7.98853470 7.88269940
0.00086323 1.49065403 7.98017940
9.54396391 3.72797571 8.46754940
2.72746755 14.27233101 6.22563940
1.36416823 16.50965269 6.71300940
2.72746608 10.01177202 6.81048940
1.36416687 12.24909369 7.29785940
2.72746460 5.75121303 7.39532940
1.36416539 7.98853470 7.88269940
2.72746323 1.49065403 7.98017940
1.36416391 3.72797571 8.46754940
5.45406755 14.27233101 6.22563940
4.09076823 16.50965269 6.71300940
5.45406608 10.01177202 6.81048940
4.09076687 12.24909369 7.29785940
5.45406460 5.75121303 7.39532940
4.09076539 7.98853470 7.88269940
5.45406323 1.49065403 7.98017940
4.09076391 3.72797571 8.46754940
8.18066755 14.27233101 6.22563940
6.81736823 16.50965269 6.71300940
8.18066608 10.01177202 6.81048940
6.81736687 12.24909369 7.29785940
8.18066460 5.75121303 7.39532940
6.81736539 7.98853470 7.88269940
8.18066323 1.49065403 7.98017940
6.81736391 3.72797571 8.46754940
9.54396766 14.59345737 8.56501940
8.18066845 16.83077904 9.05238940
9.54396619 10.33289838 9.14985940
8.18066697 12.57022005 9.63722940
9.54396469 6.07233956 9.73470940
8.18066550 8.30966106 10.22211940
9.54396333 1.81178056 10.31951940
8.18066402 4.04910206 10.80691940
1.36416766 14.59345737 8.56501940
0.00086845 16.83077904 9.05238940
1.36416619 10.33289838 9.14985940
0.00086697 12.57022005 9.63722940
1.36416469 6.07233956 9.73470940
0.00086550 8.30966106 10.22211940
1.36416333 1.81178056 10.31951940
0.00086402 4.04910206 10.80691940
4.09076766 14.59345737 8.56501940
2.72746845 16.83077904 9.05238940
4.09076619 10.33289838 9.14985940
2.72746697 12.57022005 9.63722940
4.09076469 6.07233956 9.73470940
2.72746550 8.30966106 10.22211940
4.09076333 1.81178056 10.31951940
2.72746402 4.04910206 10.80691940
6.81736766 14.59345737 8.56501940
5.45406845 16.83077904 9.05238940
6.81736619 10.33289838 9.14985940
5.45406697 12.57022005 9.63722940
6.81736469 6.07233956 9.73470940
5.45406550 8.30966106 10.22211940
6.81736333 1.81178056 10.31951940
5.45406402 4.04910206 10.80691940
8.18066776 14.91458390 10.90441940
6.81736856 17.15190540 11.39171940
8.18066628 10.65402491 11.48921940
6.81736708 12.89134641 11.97661940
8.18066480 6.39346591 12.07411940
6.80856768 8.62274262 12.56639660
8.18578529 2.15700744 12.62430400
6.81827498 4.34593274 13.13139360
0.00086776 14.91458390 10.90441940
9.54396856 17.15190540 11.39171940
0.00086628 10.65402491 11.48921940
9.54396708 12.89134641 11.97661940
0.00086480 6.39346591 12.07411940
9.54767267 8.63412569 12.53394800
-0.00040282 2.15906344 12.62671220
9.54147419 4.36002154 13.13898900
2.72746776 14.91458390 10.90441940
1.36416856 17.15190540 11.39171940
2.72746628 10.65402491 11.48921940
1.36416708 12.89134641 11.97661940
2.72746480 6.39346591 12.07411940
1.37918571 8.62624203 12.57127520
2.72896706 2.16377967 12.62898540
1.35995841 4.35322604 13.13950900
5.45406776 14.91458390 10.90441940
4.09076856 17.15190540 11.39171940
5.45406628 10.65402491 11.48921940
4.09076708 12.89134641 11.97661940
5.45406480 6.39346591 12.07411940
4.08708219 8.62386985 12.47007160
5.45291934 2.15823694 12.62678480
4.09062848 4.36095048 13.13646240
6.82729430 15.27201549 13.22245600
6.82294004 0.12124506 13.65026640
6.82866535 10.99406726 13.76376060
5.45624714 13.19249118 14.16204660
6.84021818 6.75263210 14.27519640
5.42097622 8.96467827 14.88853600
6.81987005 2.39674790 14.82933640
9.55742597 15.26437752 13.21679840
9.54688248 0.11862805 13.65266440
9.54657837 10.92468187 13.80836960
8.18488668 13.19970409 14.16291820
9.55924107 6.85901864 14.29457500
8.14959105 8.97487439 14.94656100
9.55991613 2.39604902 14.83194680
1.37823018 15.27257858 13.22188240
1.36680494 0.12103219 13.64914160
1.36432482 11.00071083 13.76493680
-0.00345819 13.20550537 14.16328780
1.38144336 6.78018880 14.28333480
0.03803632 8.99693141 14.93496340
1.36345631 2.39628187 14.83118920
4.10627848 15.26502152 13.21851900
4.09401479 0.12067832 13.65287560
4.10241579 10.92712056 13.79276860
2.73132042 13.20428420 14.16295320
4.07758892 6.85184357 14.29699140
2.74256980 9.02438567 14.94561700
4.11170950 2.39653676 14.83210280
1.75876575 9.36255295 16.39821000
6.48226076 9.12529302 16.34886620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 68835
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 68874
maximum and minimum number of plane-waves per node : 68874 68835
maximum number of plane-waves: 68874
maximum index in each direction:
IXMAX= 17 IYMAX= 28 IZMAX= 32
IXMIN= -18 IYMIN= -28 IZMIN= -32
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 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 859264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43541. kBytes
fftplans : 34240. kBytes
grid : 72861. kBytes
one-center: 2208. kBytes
wavefun : 676414. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 57 NGZ = 65
(NGX =108 NGY =180 NGZ =196)
gives a total of 129675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1972.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1773
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.114
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 3
FEWALD: cpu time 0.0321: real time 0.0321
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.7212: real time 0.7210
SETDIJ: cpu time 0.1056: real time 0.1056
EDDAV: cpu time 189.6624: real time 189.7428
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 190.4945: real time 190.5748
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.2045986E+05 (-0.1104056E+06)
number of electron 1972.0000000 magnetization
augmentation part 1972.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -764397.50316022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.63092806
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.00361965
eigenvalues EBANDS = -9222.85524848
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20459.85984643 eV
energy without entropy = 20459.86346609 energy(sigma->0) = 20459.86105299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 168.7705: real time 168.8491
DOS: cpu time 0.0062: real time 0.0062
--------------------------------------------
LOOP: cpu time 168.7772: real time 168.8558
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.2088860E+05 (-0.2016148E+05)
number of electron 1972.0000000 magnetization
augmentation part 1972.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -764397.50316022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.63092806
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.01208781
eigenvalues EBANDS = -30111.44419604
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.73756929 eV
energy without entropy = -428.72548148 energy(sigma->0) = -428.73354002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 197.4761: real time 198.0057
DOS: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 197.4803: real time 198.0098
eigenvalue-minimisations : 6064
total energy-change (2. order) :-0.8565894E+03 (-0.8000991E+03)
number of electron 1972.0000000 magnetization
augmentation part 1972.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -764397.50316022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.63092806
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.10820941
eigenvalues EBANDS = -30968.15389012
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.32696615 eV
energy without entropy = -1285.43517556 energy(sigma->0) = -1285.36303595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 199.5702: real time 199.9660
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 199.5737: real time 199.9695
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.4667936E+02 (-0.4494033E+02)
number of electron 1972.0000000 magnetization
augmentation part 1972.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -764397.50316022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.63092806
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.11095605
eigenvalues EBANDS = -31014.83599513
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.00632452 eV
energy without entropy = -1332.11728057 energy(sigma->0) = -1332.04330987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 207.1897: real time 207.3037
DOS: cpu time 0.0055: real time 0.0056
CHARGE: cpu time 1.6331: real time 1.6490
MIXING: cpu time 0.0206: real time 0.0206
--------------------------------------------
LOOP: cpu time 208.8496: real time 208.9795
eigenvalue-minimisations : 6504
total energy-change (2. order) :-0.1800924E+01 (-0.1775607E+01)
number of electron 1972.0000279 magnetization
augmentation part 688.3539866 magnetization
Broyden mixing:
rms(total) = 0.13397E+02 rms(broyden)= 0.13397E+02
rms(prec ) = 0.13820E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -764397.50316022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.63092806
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.11240911
eigenvalues EBANDS = -31016.63837226
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1333.80724859 eV
energy without entropy = -1333.91965769 energy(sigma->0) = -1333.84471829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.6584: real time 0.6582
SETDIJ: cpu time 0.1081: real time 0.1081
EDDAV: cpu time 183.3330: real time 183.3876
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5502: real time 1.5651
MIXING: cpu time 0.0217: real time 0.0217
--------------------------------------------
LOOP: cpu time 185.6754: real time 185.7446
eigenvalue-minimisations : 5672
total energy-change (2. order) :-0.3748889E+01 (-0.4094297E+02)
number of electron 1972.0000296 magnetization
augmentation part 717.1302306 magnetization
Broyden mixing:
rms(total) = 0.96592E+01 rms(broyden)= 0.96588E+01
rms(prec ) = 0.13480E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763720.75886387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8038.79098979
PAW double counting = 231840.67247114 -230185.05532309
entropy T*S EENTRO = 0.03908931
eigenvalues EBANDS = -31179.24090972
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1337.55613713 eV
energy without entropy = -1337.59522645 energy(sigma->0) = -1337.56916691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6602: real time 0.6600
SETDIJ: cpu time 0.1049: real time 0.1048
EDDAV: cpu time 190.9520: real time 190.9310
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.5605: real time 1.5775
MIXING: cpu time 0.0218: real time 0.0217
--------------------------------------------
LOOP: cpu time 193.3039: real time 193.2995
eigenvalue-minimisations : 5984
total energy-change (2. order) :-0.4313593E+03 (-0.6610027E+02)
number of electron 1972.0000338 magnetization
augmentation part 744.3401125 magnetization
Broyden mixing:
rms(total) = 0.20540E+02 rms(broyden)= 0.20540E+02
rms(prec ) = 0.33260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7416
1.3420 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -760981.54444381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8032.18024924
PAW double counting = 235922.72329393 -234327.45555858
entropy T*S EENTRO = 0.02384396
eigenvalues EBANDS = -34282.83926832
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1768.91547427 eV
energy without entropy = -1768.93931823 energy(sigma->0) = -1768.92342225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.6508: real time 0.6505
SETDIJ: cpu time 0.1045: real time 0.1045
EDDAV: cpu time 210.6724: real time 210.6586
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5636: real time 1.5831
MIXING: cpu time 0.0208: real time 0.0208
--------------------------------------------
LOOP: cpu time 213.0157: real time 213.0212
eigenvalue-minimisations : 6680
total energy-change (2. order) : 0.1197360E+03 (-0.4517381E+02)
number of electron 1972.0000234 magnetization
augmentation part 737.8210728 magnetization
Broyden mixing:
rms(total) = 0.16839E+02 rms(broyden)= 0.16839E+02
rms(prec ) = 0.32671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
1.4701 0.1578 0.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762263.05544785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.48816587
PAW double counting = 245157.93376118 -243612.59884560
entropy T*S EENTRO = -0.05636232
eigenvalues EBANDS = -32828.88712646
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1649.17944587 eV
energy without entropy = -1649.12308355 energy(sigma->0) = -1649.16065843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.6474: real time 0.6473
SETDIJ: cpu time 0.1022: real time 0.1022
EDDAV: cpu time 212.1408: real time 212.1405
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.5325: real time 1.5451
MIXING: cpu time 0.0219: real time 0.0219
--------------------------------------------
LOOP: cpu time 214.4479: real time 214.4601
eigenvalue-minimisations : 6760
total energy-change (2. order) : 0.3842069E+03 (-0.2069205E+02)
number of electron 1972.0000283 magnetization
augmentation part 719.9493847 magnetization
Broyden mixing:
rms(total) = 0.51673E+01 rms(broyden)= 0.51663E+01
rms(prec ) = 0.82618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
1.5728 0.5255 0.1662 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763197.48261749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.60233922
PAW double counting = 250334.35672073 -248805.84842799
entropy T*S EENTRO = -0.06378296
eigenvalues EBANDS = -31493.53319634
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1264.97255553 eV
energy without entropy = -1264.90877257 energy(sigma->0) = -1264.95129454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.6360: real time 0.6358
SETDIJ: cpu time 0.0985: real time 0.0984
EDDAV: cpu time 200.1662: real time 200.1699
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.9752: real time 1.9972
MIXING: cpu time 0.0230: real time 0.0230
--------------------------------------------
LOOP: cpu time 202.9031: real time 202.9285
eigenvalue-minimisations : 6400
total energy-change (2. order) :-0.3662391E+02 (-0.1473229E+02)
number of electron 1972.0000352 magnetization
augmentation part 721.9969077 magnetization
Broyden mixing:
rms(total) = 0.73626E+01 rms(broyden)= 0.73622E+01
rms(prec ) = 0.12183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
1.5942 0.5658 0.1887 0.1469 0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763155.16151106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8022.36510950
PAW double counting = 255148.81967243 -253655.01845024
entropy T*S EENTRO = 0.04135313
eigenvalues EBANDS = -31530.63904796
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1301.59646489 eV
energy without entropy = -1301.63781802 energy(sigma->0) = -1301.61024927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.6565: real time 0.6563
SETDIJ: cpu time 0.1020: real time 0.1020
EDDAV: cpu time 200.8171: real time 200.8170
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5087: real time 1.5185
MIXING: cpu time 0.0298: real time 0.0299
--------------------------------------------
LOOP: cpu time 203.1181: real time 203.1276
eigenvalue-minimisations : 6336
total energy-change (2. order) : 0.5339355E+02 (-0.6021343E+01)
number of electron 1972.0000286 magnetization
augmentation part 719.9853104 magnetization
Broyden mixing:
rms(total) = 0.34583E+01 rms(broyden)= 0.34578E+01
rms(prec ) = 0.53473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4655
1.5801 0.5249 0.3204 0.1640 0.0846 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763077.55955542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8019.90030223
PAW double counting = 256142.89673180 -254662.15918373
entropy T*S EENTRO = -0.01860499
eigenvalues EBANDS = -31539.25900979
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1248.20291059 eV
energy without entropy = -1248.18430560 energy(sigma->0) = -1248.19670893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7541: real time 0.7539
SETDIJ: cpu time 0.1167: real time 0.1167
EDDAV: cpu time 197.2640: real time 197.2709
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5788: real time 1.5958
MIXING: cpu time 0.0257: real time 0.0257
--------------------------------------------
LOOP: cpu time 199.7434: real time 199.7672
eigenvalue-minimisations : 6096
total energy-change (2. order) : 0.1248257E+02 (-0.2597349E+01)
number of electron 1972.0000295 magnetization
augmentation part 719.4637219 magnetization
Broyden mixing:
rms(total) = 0.18459E+01 rms(broyden)= 0.18456E+01
rms(prec ) = 0.21344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4635
1.5328 0.5673 0.5673 0.2207 0.1660 0.0842 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763017.40928514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8017.81736035
PAW double counting = 255973.81584428 -254502.20591701
entropy T*S EENTRO = 0.17209894
eigenvalues EBANDS = -31575.90684973
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.72033902 eV
energy without entropy = -1235.89243796 energy(sigma->0) = -1235.77770533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6342: real time 0.6341
SETDIJ: cpu time 0.0990: real time 0.0990
EDDAV: cpu time 181.7094: real time 181.7147
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5764: real time 1.5885
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 184.0489: real time 184.0661
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.8208599E-01 (-0.5465810E+00)
number of electron 1972.0000306 magnetization
augmentation part 719.7710813 magnetization
Broyden mixing:
rms(total) = 0.17445E+01 rms(broyden)= 0.17445E+01
rms(prec ) = 0.20244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
1.5132 0.6085 0.6085 0.2139 0.2139 0.1601 0.0841 0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762992.89985001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.08159256
PAW double counting = 254495.83071203 -253033.73713424
entropy T*S EENTRO = 0.20864735
eigenvalues EBANDS = -31588.11863002
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.63825303 eV
energy without entropy = -1235.84690038 energy(sigma->0) = -1235.70780215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6540: real time 0.6539
SETDIJ: cpu time 0.1015: real time 0.1015
EDDAV: cpu time 186.7865: real time 186.8007
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5462: real time 1.5595
MIXING: cpu time 0.0284: real time 0.0284
--------------------------------------------
LOOP: cpu time 189.1200: real time 189.1474
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.9206702E+00 (-0.1846161E+00)
number of electron 1972.0000296 magnetization
augmentation part 719.9071014 magnetization
Broyden mixing:
rms(total) = 0.14107E+01 rms(broyden)= 0.14107E+01
rms(prec ) = 0.15142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4463
1.4923 0.7026 0.7026 0.3832 0.2389 0.0841 0.1636 0.1063 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762972.39520659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8013.83566136
PAW double counting = 253473.85867758 -252016.66997529
entropy T*S EENTRO = 0.20191838
eigenvalues EBANDS = -31601.54506761
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.71758287 eV
energy without entropy = -1234.91950125 energy(sigma->0) = -1234.78488899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6418: real time 0.6417
SETDIJ: cpu time 0.0997: real time 0.0996
EDDAV: cpu time 184.2366: real time 184.2354
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5528: real time 1.5641
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 186.5644: real time 186.5744
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.5931417E-01 (-0.8075748E-01)
number of electron 1972.0000297 magnetization
augmentation part 720.1702689 magnetization
Broyden mixing:
rms(total) = 0.13171E+01 rms(broyden)= 0.13171E+01
rms(prec ) = 0.14771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4715
1.4637 0.9199 0.9199 0.4896 0.2531 0.1830 0.1654 0.0841 0.1066 0.1299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762964.61286877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.71366064
PAW double counting = 252114.66964924 -250662.77811991
entropy T*S EENTRO = 0.20630544
eigenvalues EBANDS = -31602.85330462
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.65826870 eV
energy without entropy = -1234.86457413 energy(sigma->0) = -1234.72703718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.5714: real time 0.5713
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 187.0465: real time 187.0691
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5165: real time 1.5258
MIXING: cpu time 0.0312: real time 0.0312
--------------------------------------------
LOOP: cpu time 189.2693: real time 189.3011
eigenvalue-minimisations : 5808
total energy-change (2. order) : 0.1339639E+00 (-0.5672162E-01)
number of electron 1972.0000300 magnetization
augmentation part 720.4711177 magnetization
Broyden mixing:
rms(total) = 0.11356E+01 rms(broyden)= 0.11356E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4934
1.4212 1.1625 1.1625 0.5345 0.2974 0.2175 0.0841 0.1643 0.1582 0.1066
0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762955.72807742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8011.25366838
PAW double counting = 250032.69455988 -248588.58433250
entropy T*S EENTRO = 0.18703117
eigenvalues EBANDS = -31602.34356360
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.52430479 eV
energy without entropy = -1234.71133597 energy(sigma->0) = -1234.58664852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.5877: real time 0.5878
SETDIJ: cpu time 0.1000: real time 0.1000
EDDAV: cpu time 181.9320: real time 181.9483
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.4166: real time 1.4278
MIXING: cpu time 0.0310: real time 0.0310
--------------------------------------------
LOOP: cpu time 184.0708: real time 184.0984
eigenvalue-minimisations : 5648
total energy-change (2. order) : 0.4146763E+00 (-0.7224731E-01)
number of electron 1972.0000295 magnetization
augmentation part 720.9551392 magnetization
Broyden mixing:
rms(total) = 0.80354E+00 rms(broyden)= 0.80351E+00
rms(prec ) = 0.88216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5568
1.6116 1.6116 1.2212 0.5913 0.5913 0.2484 0.2032 0.1663 0.0841 0.1404
0.1062 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762954.71539495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8009.31052658
PAW double counting = 247290.77567590 -245857.42588683
entropy T*S EENTRO = 0.20733560
eigenvalues EBANDS = -31590.25829411
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.10962850 eV
energy without entropy = -1234.31696411 energy(sigma->0) = -1234.17874037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5893: real time 0.5892
SETDIJ: cpu time 0.1019: real time 0.1019
EDDAV: cpu time 184.1183: real time 184.1706
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.9514: real time 1.9588
MIXING: cpu time 0.0335: real time 0.0334
--------------------------------------------
LOOP: cpu time 186.7989: real time 186.8584
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.3987907E-01 (-0.9807560E-01)
number of electron 1972.0000306 magnetization
augmentation part 721.6679743 magnetization
Broyden mixing:
rms(total) = 0.56274E+00 rms(broyden)= 0.56270E+00
rms(prec ) = 0.67670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.0678 2.0678 0.8410 0.8410 0.6408 0.2758 0.2096 0.2096 0.1634 0.0841
0.1391 0.1061 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762967.81410542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.42369740
PAW double counting = 243659.93045169 -242242.94781149
entropy T*S EENTRO = 0.19985969
eigenvalues EBANDS = -31557.85825061
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.06974943 eV
energy without entropy = -1234.26960912 energy(sigma->0) = -1234.13636933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.5901: real time 0.5900
SETDIJ: cpu time 0.1018: real time 0.1017
EDDAV: cpu time 185.0493: real time 185.0862
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 1.3523: real time 1.3605
MIXING: cpu time 0.0348: real time 0.0348
--------------------------------------------
LOOP: cpu time 187.1332: real time 187.1781
eigenvalue-minimisations : 5416
total energy-change (2. order) : 0.2029879E+00 (-0.6643844E-01)
number of electron 1972.0000302 magnetization
augmentation part 722.2754402 magnetization
Broyden mixing:
rms(total) = 0.33545E+00 rms(broyden)= 0.33541E+00
rms(prec ) = 0.41508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.1279 2.1279 0.8277 0.8277 0.6206 0.3828 0.2580 0.2264 0.1759 0.1661
0.0841 0.1385 0.1060 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -762991.51952780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.81897033
PAW double counting = 240727.08046405 -239325.72974444
entropy T*S EENTRO = 0.20534103
eigenvalues EBANDS = -31515.71867399
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.86676152 eV
energy without entropy = -1234.07210255 energy(sigma->0) = -1233.93520853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6069: real time 0.6067
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 190.1482: real time 190.1465
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5666: real time 1.5768
MIXING: cpu time 0.0384: real time 0.0384
--------------------------------------------
LOOP: cpu time 192.4627: real time 192.4710
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.2668529E-01 (-0.1984159E-01)
number of electron 1972.0000299 magnetization
augmentation part 722.4164614 magnetization
Broyden mixing:
rms(total) = 0.32519E+00 rms(broyden)= 0.32518E+00
rms(prec ) = 0.38256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5886
2.1195 2.1195 0.9115 0.9115 0.6569 0.6569 0.2754 0.2269 0.0841 0.1891
0.1691 0.1575 0.1385 0.1060 0.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763001.01735089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.58595713
PAW double counting = 240808.86597224 -239409.63282613
entropy T*S EENTRO = 0.20001026
eigenvalues EBANDS = -31503.83824814
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.84007623 eV
energy without entropy = -1234.04008649 energy(sigma->0) = -1233.90674631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5905: real time 0.5904
SETDIJ: cpu time 0.1001: real time 0.1001
EDDAV: cpu time 191.4010: real time 191.4142
DOS: cpu time 0.0278: real time 0.0278
CHARGE: cpu time 2.0367: real time 2.0423
MIXING: cpu time 0.0393: real time 0.0394
--------------------------------------------
LOOP: cpu time 194.1960: real time 194.2148
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.1703199E-01 (-0.7808079E-02)
number of electron 1972.0000303 magnetization
augmentation part 722.3842514 magnetization
Broyden mixing:
rms(total) = 0.26395E+00 rms(broyden)= 0.26394E+00
rms(prec ) = 0.30103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.0697 2.0697 1.1015 1.1015 0.7545 0.6658 0.2903 0.2461 0.2140 0.1940
0.0841 0.1635 0.1060 0.1060 0.1376 0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763021.30293809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.90517316
PAW double counting = 241808.45668531 -240408.75941647
entropy T*S EENTRO = 0.20698951
eigenvalues EBANDS = -31484.32594696
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.82304423 eV
energy without entropy = -1234.03003374 energy(sigma->0) = -1233.89204074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5932: real time 0.5931
SETDIJ: cpu time 0.1018: real time 0.1017
EDDAV: cpu time 186.2526: real time 186.2588
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5568: real time 1.5641
MIXING: cpu time 0.0396: real time 0.0396
--------------------------------------------
LOOP: cpu time 188.5473: real time 188.5607
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.3106737E-01 (-0.5665209E-02)
number of electron 1972.0000301 magnetization
augmentation part 722.2393477 magnetization
Broyden mixing:
rms(total) = 0.15747E+00 rms(broyden)= 0.15746E+00
rms(prec ) = 0.17190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
1.9578 1.9578 1.4368 1.4368 0.7817 0.7310 0.4681 0.2841 0.2306 0.2080
0.0841 0.1859 0.1647 0.1060 0.1060 0.1379 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763046.61147274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.52680559
PAW double counting = 243214.83029104 -241813.15597553
entropy T*S EENTRO = 0.20453176
eigenvalues EBANDS = -31461.58256628
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.79197687 eV
energy without entropy = -1233.99650863 energy(sigma->0) = -1233.86015412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.6146: real time 0.6145
SETDIJ: cpu time 0.1017: real time 0.1017
EDDAV: cpu time 186.3985: real time 186.6307
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.4566: real time 1.4696
MIXING: cpu time 0.0421: real time 0.0420
--------------------------------------------
LOOP: cpu time 188.6169: real time 188.8620
eigenvalue-minimisations : 5536
total energy-change (2. order) : 0.1194974E-02 (-0.4466689E-02)
number of electron 1972.0000300 magnetization
augmentation part 722.0537556 magnetization
Broyden mixing:
rms(total) = 0.12019E+00 rms(broyden)= 0.12018E+00
rms(prec ) = 0.14620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.3558 1.7105 1.7105 1.2911 0.8839 0.7272 0.5535 0.2896 0.2394 0.2113
0.2113 0.0841 0.1060 0.1060 0.1770 0.1633 0.1372 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763083.24485952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.13922460
PAW double counting = 244636.00635867 -243232.58173762
entropy T*S EENTRO = 0.20454004
eigenvalues EBANDS = -31427.31071736
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.79078189 eV
energy without entropy = -1233.99532193 energy(sigma->0) = -1233.85896190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5851: real time 0.5849
SETDIJ: cpu time 0.0977: real time 0.0977
EDDAV: cpu time 184.1025: real time 184.2276
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.4512: real time 1.4612
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 186.2849: real time 186.4198
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.1055230E-01 (-0.2771459E-02)
number of electron 1972.0000301 magnetization
augmentation part 721.9175067 magnetization
Broyden mixing:
rms(total) = 0.52100E-01 rms(broyden)= 0.52085E-01
rms(prec ) = 0.64284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.3997 1.8036 1.8036 1.0434 1.0434 0.6595 0.6595 0.5107 0.2894 0.2416
0.2185 0.0841 0.1060 0.1060 0.1902 0.1743 0.1644 0.1376 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763112.70188344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55291870
PAW double counting = 245642.11094556 -244237.56519592
entropy T*S EENTRO = 0.20408108
eigenvalues EBANDS = -31399.37750487
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78022959 eV
energy without entropy = -1233.98431067 energy(sigma->0) = -1233.84825662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.6103: real time 0.6102
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 181.7203: real time 181.7237
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.5612: real time 1.5725
MIXING: cpu time 0.0463: real time 0.0463
--------------------------------------------
LOOP: cpu time 184.0421: real time 184.0566
eigenvalue-minimisations : 5576
total energy-change (2. order) :-0.4436281E-03 (-0.9197433E-03)
number of electron 1972.0000300 magnetization
augmentation part 721.8977928 magnetization
Broyden mixing:
rms(total) = 0.51857E-01 rms(broyden)= 0.51852E-01
rms(prec ) = 0.64657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.3322 1.8964 1.8964 1.0955 1.0955 0.8251 0.8251 0.5410 0.2929 0.0841
0.2450 0.2297 0.1060 0.1060 0.1978 0.1978 0.1644 0.1702 0.1424 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763120.51251837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.57598191
PAW double counting = 245732.05010915 -244327.50030123
entropy T*S EENTRO = 0.20404680
eigenvalues EBANDS = -31391.59440078
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78067322 eV
energy without entropy = -1233.98472002 energy(sigma->0) = -1233.84868882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5652: real time 0.5651
SETDIJ: cpu time 0.1024: real time 0.1024
EDDAV: cpu time 179.2894: real time 179.2885
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5051: real time 1.5124
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 181.5179: real time 181.5241
eigenvalue-minimisations : 5560
total energy-change (2. order) : 0.1950106E-02 (-0.4176272E-03)
number of electron 1972.0000301 magnetization
augmentation part 721.9091838 magnetization
Broyden mixing:
rms(total) = 0.32023E-01 rms(broyden)= 0.32017E-01
rms(prec ) = 0.40742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
2.2778 1.9222 1.9222 1.1892 1.1892 0.8718 0.8718 0.5590 0.3489 0.2849
0.2499 0.0841 0.2113 0.2113 0.1060 0.1060 0.1817 0.1690 0.1635 0.1375
0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763125.97714672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.53763851
PAW double counting = 245646.98595873 -244242.56592305
entropy T*S EENTRO = 0.20425565
eigenvalues EBANDS = -31385.95991553
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77872312 eV
energy without entropy = -1233.98297876 energy(sigma->0) = -1233.84680833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5804: real time 0.5803
SETDIJ: cpu time 0.1036: real time 0.1036
EDDAV: cpu time 185.3668: real time 185.3813
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.9991: real time 2.0186
MIXING: cpu time 0.0520: real time 0.0520
--------------------------------------------
LOOP: cpu time 188.1056: real time 188.1394
eigenvalue-minimisations : 5504
total energy-change (2. order) : 0.4047452E-03 (-0.2621269E-03)
number of electron 1972.0000301 magnetization
augmentation part 721.9185506 magnetization
Broyden mixing:
rms(total) = 0.26850E-01 rms(broyden)= 0.26846E-01
rms(prec ) = 0.35040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0981 1.8664 1.8664 1.4640 1.4640 0.9574 0.9574 0.6272 0.4723 0.2907
0.2603 0.0841 0.2220 0.2220 0.1060 0.1060 0.1893 0.1375 0.1424 0.1790
0.1641 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763131.68788397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51021593
PAW double counting = 245560.95145799 -244156.63039787
entropy T*S EENTRO = 0.20444233
eigenvalues EBANDS = -31380.12256209
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77831837 eV
energy without entropy = -1233.98276070 energy(sigma->0) = -1233.84646582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5806: real time 0.5805
SETDIJ: cpu time 0.1031: real time 0.1031
EDDAV: cpu time 185.1663: real time 185.1844
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5321: real time 1.5427
MIXING: cpu time 0.0524: real time 0.0525
--------------------------------------------
LOOP: cpu time 187.4391: real time 187.4677
eigenvalue-minimisations : 5472
total energy-change (2. order) : 0.5197585E-03 (-0.1798268E-03)
number of electron 1972.0000301 magnetization
augmentation part 721.9280187 magnetization
Broyden mixing:
rms(total) = 0.23793E-01 rms(broyden)= 0.23790E-01
rms(prec ) = 0.31883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
2.0035 2.0035 1.8053 1.8053 1.1693 1.0511 1.0511 0.6515 0.4709 0.2998
0.2872 0.0841 0.2313 0.2313 0.1060 0.1060 0.1955 0.1955 0.1375 0.1425
0.1714 0.1652 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763144.57902284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.47622743
PAW double counting = 245409.14123056 -244004.96511970
entropy T*S EENTRO = 0.20432172
eigenvalues EBANDS = -31367.05184507
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77779861 eV
energy without entropy = -1233.98212033 energy(sigma->0) = -1233.84590585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5860: real time 0.5859
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 183.6900: real time 183.6923
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5492: real time 1.5621
MIXING: cpu time 0.0576: real time 0.0576
--------------------------------------------
LOOP: cpu time 185.9905: real time 186.0055
eigenvalue-minimisations : 5448
total energy-change (2. order) : 0.6438570E-03 (-0.1206535E-03)
number of electron 1972.0000301 magnetization
augmentation part 721.9304701 magnetization
Broyden mixing:
rms(total) = 0.12779E-01 rms(broyden)= 0.12775E-01
rms(prec ) = 0.18575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.2366 2.2366 1.8183 1.8183 1.1249 1.1249 0.9062 0.5933 0.5581 0.5581
0.2924 0.2598 0.0841 0.2364 0.1060 0.1060 0.2130 0.1999 0.1833 0.1699
0.1636 0.1375 0.1425 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763153.42438832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.47198265
PAW double counting = 245337.72078129 -243933.59880150
entropy T*S EENTRO = 0.20425301
eigenvalues EBANDS = -31358.14739118
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77715475 eV
energy without entropy = -1233.98140777 energy(sigma->0) = -1233.84523909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.5858: real time 0.5857
SETDIJ: cpu time 0.1019: real time 0.1019
EDDAV: cpu time 187.6231: real time 187.6453
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5446: real time 1.5563
MIXING: cpu time 0.0594: real time 0.0594
--------------------------------------------
LOOP: cpu time 189.9193: real time 189.9532
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.2769328E-04 (-0.8859300E-04)
number of electron 1972.0000300 magnetization
augmentation part 721.9253385 magnetization
Broyden mixing:
rms(total) = 0.15419E-01 rms(broyden)= 0.15417E-01
rms(prec ) = 0.21300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
2.5264 2.3725 1.8315 1.8315 1.1502 1.1502 0.7943 0.7943 0.7902 0.5210
0.2968 0.2717 0.0841 0.2488 0.2168 0.2168 0.1060 0.1060 0.1947 0.1812
0.1647 0.1674 0.1375 0.1425 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763165.00490293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49618140
PAW double counting = 245305.34949732 -243901.23980418
entropy T*S EENTRO = 0.20431964
eigenvalues EBANDS = -31346.57888300
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77718245 eV
energy without entropy = -1233.98150209 energy(sigma->0) = -1233.84528899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.5819: real time 0.5818
SETDIJ: cpu time 0.1026: real time 0.1026
EDDAV: cpu time 186.8232: real time 186.8255
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5216: real time 1.5359
MIXING: cpu time 0.0630: real time 0.0630
--------------------------------------------
LOOP: cpu time 189.0956: real time 189.1120
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.1869772E-03 (-0.8046644E-04)
number of electron 1972.0000301 magnetization
augmentation part 721.9159934 magnetization
Broyden mixing:
rms(total) = 0.10531E-01 rms(broyden)= 0.10527E-01
rms(prec ) = 0.14064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
3.0780 2.3071 1.8245 1.8245 1.1751 1.1751 0.9363 0.9363 0.7688 0.4766
0.4766 0.2899 0.2720 0.0841 0.2357 0.1060 0.1060 0.2182 0.2058 0.1889
0.1758 0.1667 0.1635 0.1375 0.1425 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763177.54551716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.53483078
PAW double counting = 245293.60526741 -243889.46766732
entropy T*S EENTRO = 0.20422497
eigenvalues EBANDS = -31334.10491741
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77736943 eV
energy without entropy = -1233.98159439 energy(sigma->0) = -1233.84544441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.5848: real time 0.5847
SETDIJ: cpu time 0.1024: real time 0.1024
EDDAV: cpu time 180.9160: real time 180.9100
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5417: real time 1.5496
MIXING: cpu time 0.0684: real time 0.0684
--------------------------------------------
LOOP: cpu time 183.2170: real time 183.2186
eigenvalue-minimisations : 5568
total energy-change (2. order) :-0.7066018E-03 (-0.3861948E-04)
number of electron 1972.0000301 magnetization
augmentation part 721.9089866 magnetization
Broyden mixing:
rms(total) = 0.97708E-02 rms(broyden)= 0.97697E-02
rms(prec ) = 0.12488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
3.3694 2.3544 1.8183 1.8183 1.2491 1.1728 1.1728 0.8094 0.8094 0.5283
0.5283 0.2905 0.2905 0.0841 0.2477 0.2333 0.1060 0.1060 0.2149 0.2010
0.1871 0.1747 0.1640 0.1640 0.1375 0.1425 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763186.00398760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.56603349
PAW double counting = 245293.75335753 -243889.57367020
entropy T*S EENTRO = 0.20409329
eigenvalues EBANDS = -31325.72031183
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77807603 eV
energy without entropy = -1233.98216932 energy(sigma->0) = -1233.84610712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.5779: real time 0.5778
SETDIJ: cpu time 0.1039: real time 0.1038
EDDAV: cpu time 174.6054: real time 174.6143
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5460: real time 1.5573
MIXING: cpu time 0.0682: real time 0.0682
--------------------------------------------
LOOP: cpu time 176.9052: real time 176.9254
eigenvalue-minimisations : 5080
total energy-change (2. order) :-0.7189163E-03 (-0.2342608E-04)
number of electron 1972.0000301 magnetization
augmentation part 721.9062967 magnetization
Broyden mixing:
rms(total) = 0.71412E-02 rms(broyden)= 0.71402E-02
rms(prec ) = 0.88262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
3.5446 2.5361 1.8182 1.8182 1.4805 1.1787 1.1787 0.7640 0.7640 0.6514
0.5489 0.4336 0.2949 0.2703 0.0841 0.2437 0.2184 0.2184 0.1060 0.1060
0.1958 0.1867 0.1724 0.1653 0.1633 0.1375 0.1425 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763190.96345050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.57764482
PAW double counting = 245290.41457702 -243886.23680116
entropy T*S EENTRO = 0.20425569
eigenvalues EBANDS = -31320.77143012
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77879494 eV
energy without entropy = -1233.98305064 energy(sigma->0) = -1233.84688017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5865: real time 0.5864
SETDIJ: cpu time 0.1029: real time 0.1029
EDDAV: cpu time 164.3530: real time 164.3699
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5192: real time 1.5316
MIXING: cpu time 0.0700: real time 0.0700
--------------------------------------------
LOOP: cpu time 166.6353: real time 166.6644
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.8764932E-03 (-0.1462128E-04)
number of electron 1972.0000301 magnetization
augmentation part 721.9064824 magnetization
Broyden mixing:
rms(total) = 0.69066E-02 rms(broyden)= 0.69059E-02
rms(prec ) = 0.88038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
3.9785 2.6503 1.8320 1.8320 1.6531 1.2106 1.2106 0.8024 0.8024 0.7367
0.5128 0.5128 0.2969 0.2830 0.0841 0.2556 0.1060 0.1060 0.2307 0.2229
0.2003 0.1969 0.1817 0.1730 0.1637 0.1637 0.1375 0.1425 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763194.47119922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.57571833
PAW double counting = 245285.61641165 -243881.46406296
entropy T*S EENTRO = 0.20422873
eigenvalues EBANDS = -31317.23717727
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.77967144 eV
energy without entropy = -1233.98390016 energy(sigma->0) = -1233.84774768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.5825: real time 0.5823
SETDIJ: cpu time 0.1039: real time 0.1039
EDDAV: cpu time 158.3121: real time 158.3288
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5123: real time 1.5195
MIXING: cpu time 0.0760: real time 0.0759
--------------------------------------------
LOOP: cpu time 160.5906: real time 160.6144
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1006938E-02 (-0.1080600E-04)
number of electron 1972.0000301 magnetization
augmentation part 721.9088062 magnetization
Broyden mixing:
rms(total) = 0.44937E-02 rms(broyden)= 0.44929E-02
rms(prec ) = 0.56988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
4.3159 2.6414 1.8387 1.8387 1.7337 1.2310 1.2310 0.8182 0.8182 0.7669
0.5548 0.4729 0.4729 0.2943 0.2750 0.0841 0.2495 0.1060 0.1060 0.2301
0.2160 0.2029 0.1881 0.1801 0.1375 0.1700 0.1646 0.1629 0.1425 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763198.20594679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.56711810
PAW double counting = 245278.64713998 -243874.55363946
entropy T*S EENTRO = 0.20427214
eigenvalues EBANDS = -31313.43603165
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78067837 eV
energy without entropy = -1233.98495051 energy(sigma->0) = -1233.84876909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5832: real time 0.5831
SETDIJ: cpu time 0.1020: real time 0.1019
EDDAV: cpu time 158.8746: real time 158.8778
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.5376: real time 1.5485
MIXING: cpu time 0.0792: real time 0.0792
--------------------------------------------
LOOP: cpu time 161.1815: real time 161.1955
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.6120481E-03 (-0.7678411E-05)
number of electron 1972.0000301 magnetization
augmentation part 721.9115616 magnetization
Broyden mixing:
rms(total) = 0.42042E-02 rms(broyden)= 0.42037E-02
rms(prec ) = 0.52276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
5.4076 2.6244 2.1176 1.8326 1.8326 1.2055 1.2055 1.2059 0.8729 0.8729
0.6899 0.5076 0.5076 0.2976 0.2809 0.0841 0.2588 0.1060 0.1060 0.2369
0.2163 0.2127 0.1992 0.1873 0.1375 0.1425 0.1768 0.1702 0.1641 0.1631
0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763199.87473654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55774234
PAW double counting = 245276.30960604 -243872.26874129
entropy T*S EENTRO = 0.20428956
eigenvalues EBANDS = -31311.70585983
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78129042 eV
energy without entropy = -1233.98557998 energy(sigma->0) = -1233.84938694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.5846: real time 0.5845
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 143.3470: real time 143.3516
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5171: real time 1.5286
MIXING: cpu time 0.0782: real time 0.0782
--------------------------------------------
LOOP: cpu time 145.6348: real time 145.6508
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.9984770E-03 (-0.8692557E-05)
number of electron 1972.0000301 magnetization
augmentation part 721.9146181 magnetization
Broyden mixing:
rms(total) = 0.24613E-02 rms(broyden)= 0.24609E-02
rms(prec ) = 0.30530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
5.7545 2.6836 2.2245 1.8358 1.8358 1.2686 1.1990 1.1990 0.8678 0.8678
0.6826 0.5000 0.5000 0.3296 0.2901 0.2901 0.0841 0.2555 0.1060 0.1060
0.2334 0.2153 0.2153 0.1953 0.1872 0.1375 0.1751 0.1688 0.1644 0.1626
0.1425 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763202.38706862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.54602059
PAW double counting = 245285.32157030 -243881.34635968
entropy T*S EENTRO = 0.20429562
eigenvalues EBANDS = -31309.11715641
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78228890 eV
energy without entropy = -1233.98658452 energy(sigma->0) = -1233.85038744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.5844: real time 0.5843
SETDIJ: cpu time 0.1036: real time 0.1036
EDDAV: cpu time 134.0198: real time 134.0331
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.5891: real time 1.5961
MIXING: cpu time 0.0846: real time 0.0846
--------------------------------------------
LOOP: cpu time 136.3859: real time 136.4061
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.2050748E-03 (-0.1996537E-05)
number of electron 1972.0000301 magnetization
augmentation part 721.9147136 magnetization
Broyden mixing:
rms(total) = 0.15722E-02 rms(broyden)= 0.15720E-02
rms(prec ) = 0.19892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
6.1075 2.8367 2.2437 1.8322 1.8322 1.4317 1.1942 1.1942 0.8655 0.8655
0.7110 0.7110 0.5333 0.5139 0.2965 0.2873 0.0841 0.2594 0.1060 0.1060
0.2394 0.2200 0.2200 0.1978 0.1962 0.1375 0.1425 0.1848 0.1472 0.1749
0.1642 0.1628 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763202.88049375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.54738348
PAW double counting = 245292.81756125 -243888.83818450
entropy T*S EENTRO = 0.20429080
eigenvalues EBANDS = -31308.62946055
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78249397 eV
energy without entropy = -1233.98678477 energy(sigma->0) = -1233.85059091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.5863: real time 0.5862
SETDIJ: cpu time 0.1023: real time 0.1023
EDDAV: cpu time 127.8613: real time 128.0826
DOS: cpu time 0.0031: real time 0.0032
CHARGE: cpu time 2.2621: real time 2.2681
MIXING: cpu time 0.0958: real time 0.0957
--------------------------------------------
LOOP: cpu time 130.9115: real time 131.1387
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2548736E-03 (-0.1569898E-05)
number of electron 1972.0000301 magnetization
augmentation part 721.9139198 magnetization
Broyden mixing:
rms(total) = 0.17089E-02 rms(broyden)= 0.17087E-02
rms(prec ) = 0.21925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
6.4045 2.9857 2.2350 1.8188 1.8188 1.6729 1.2046 1.2046 0.8487 0.8487
0.8229 0.8229 0.5164 0.5164 0.2993 0.2884 0.0841 0.2593 0.2593 0.1060
0.1060 0.2265 0.2265 0.2050 0.2006 0.1375 0.1425 0.1861 0.1472 0.1770
0.1631 0.1638 0.1710 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.36502685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55149310
PAW double counting = 245302.20484761 -243898.20660470
entropy T*S EENTRO = 0.20427049
eigenvalues EBANDS = -31308.16813780
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78274885 eV
energy without entropy = -1233.98701934 energy(sigma->0) = -1233.85083901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.6461: real time 0.6460
SETDIJ: cpu time 0.1017: real time 0.1017
EDDAV: cpu time 123.6641: real time 123.6804
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5113: real time 1.5234
MIXING: cpu time 0.1021: real time 0.1021
--------------------------------------------
LOOP: cpu time 126.0291: real time 126.0573
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1628009E-03 (-0.1152686E-05)
number of electron 1972.0000301 magnetization
augmentation part 721.9134807 magnetization
Broyden mixing:
rms(total) = 0.82241E-03 rms(broyden)= 0.82213E-03
rms(prec ) = 0.10698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
6.6640 3.1304 2.2057 1.8084 1.8084 1.8392 1.1982 1.1982 1.0312 0.8468
0.8468 0.7657 0.5312 0.5155 0.5155 0.2971 0.2870 0.0841 0.2659 0.1060
0.1060 0.2429 0.2327 0.2152 0.2105 0.1964 0.1873 0.1375 0.1425 0.1472
0.1764 0.1701 0.1640 0.1636 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.67113121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55403441
PAW double counting = 245307.14867140 -243903.13705567
entropy T*S EENTRO = 0.20428433
eigenvalues EBANDS = -31307.87812420
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78291165 eV
energy without entropy = -1233.98719598 energy(sigma->0) = -1233.85100642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.6192: real time 0.6191
SETDIJ: cpu time 0.0995: real time 0.0995
EDDAV: cpu time 116.1286: real time 116.1466
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5356: real time 1.5442
MIXING: cpu time 0.0939: real time 0.0939
--------------------------------------------
LOOP: cpu time 118.4803: real time 118.5067
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.8728466E-04 (-0.5512551E-06)
number of electron 1972.0000301 magnetization
augmentation part 721.9134376 magnetization
Broyden mixing:
rms(total) = 0.10318E-02 rms(broyden)= 0.10316E-02
rms(prec ) = 0.13208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
7.2152 3.4475 2.2253 2.2253 1.8100 1.8100 1.3410 1.1710 1.1710 0.8819
0.8819 0.7246 0.7246 0.5267 0.5267 0.2976 0.2886 0.0841 0.2675 0.2498
0.1060 0.1060 0.2336 0.2177 0.2125 0.2001 0.1375 0.1891 0.1853 0.1425
0.1472 0.1746 0.1689 0.1642 0.1627 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.79106985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55433569
PAW double counting = 245307.53384234 -243903.51716101
entropy T*S EENTRO = 0.20430202
eigenvalues EBANDS = -31307.76365742
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78299893 eV
energy without entropy = -1233.98730095 energy(sigma->0) = -1233.85109961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5909: real time 0.5909
SETDIJ: cpu time 0.1007: real time 0.1007
EDDAV: cpu time 126.4420: real time 126.5291
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.7372: real time 1.7394
MIXING: cpu time 0.1181: real time 0.1180
--------------------------------------------
LOOP: cpu time 128.9922: real time 129.0813
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.9526697E-04 (-0.8016664E-06)
number of electron 1972.0000301 magnetization
augmentation part 721.9137300 magnetization
Broyden mixing:
rms(total) = 0.69153E-03 rms(broyden)= 0.69139E-03
rms(prec ) = 0.85005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
7.3828 3.5299 2.2874 2.2874 1.8160 1.8160 1.3667 1.1756 1.1756 0.8845
0.8845 0.7278 0.7278 0.5278 0.5278 0.2934 0.2934 0.0841 0.2696 0.2696
0.2514 0.1060 0.1060 0.2334 0.2143 0.2128 0.1944 0.1890 0.1375 0.1425
0.1778 0.1749 0.1685 0.1629 0.1643 0.1472 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.93264302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55350487
PAW double counting = 245305.37948673 -243901.35986984
entropy T*S EENTRO = 0.20431152
eigenvalues EBANDS = -31307.62429376
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78309420 eV
energy without entropy = -1233.98740572 energy(sigma->0) = -1233.85119804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.5915: real time 0.5914
SETDIJ: cpu time 0.0999: real time 0.0998
EDDAV: cpu time 105.5966: real time 105.6071
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.5813: real time 1.5902
MIXING: cpu time 0.1045: real time 0.1045
--------------------------------------------
LOOP: cpu time 107.9768: real time 107.9960
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1938071E-04 (-0.1673734E-06)
number of electron 1972.0000301 magnetization
augmentation part 721.9139578 magnetization
Broyden mixing:
rms(total) = 0.41186E-03 rms(broyden)= 0.41179E-03
rms(prec ) = 0.48312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
7.5416 3.6470 2.3311 2.3311 1.8238 1.8238 1.4462 1.1862 1.1862 0.9067
0.9067 0.7584 0.7584 0.6891 0.5163 0.5163 0.2988 0.2897 0.0841 0.2725
0.2542 0.1060 0.1060 0.2372 0.2196 0.2196 0.2059 0.1982 0.1869 0.1375
0.1425 0.1769 0.1714 0.1676 0.1642 0.1627 0.1472 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.95211963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55259653
PAW double counting = 245303.36333089 -243899.34568433
entropy T*S EENTRO = 0.20430431
eigenvalues EBANDS = -31307.60195066
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78311358 eV
energy without entropy = -1233.98741790 energy(sigma->0) = -1233.85121502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.5893: real time 0.5892
SETDIJ: cpu time 0.0995: real time 0.0995
EDDAV: cpu time 107.3798: real time 107.3961
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.4651: real time 1.4738
MIXING: cpu time 0.1102: real time 0.1101
--------------------------------------------
LOOP: cpu time 109.6474: real time 109.6722
eigenvalue-minimisations : 2608
total energy-change (2. order) :-0.2160517E-04 (-0.1355657E-06)
number of electron 1972.0000301 magnetization
augmentation part 721.9143307 magnetization
Broyden mixing:
rms(total) = 0.41692E-03 rms(broyden)= 0.41689E-03
rms(prec ) = 0.51272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
7.6775 3.7622 2.3943 2.3943 1.8239 1.8239 1.6163 1.1981 1.1981 0.9419
0.9419 0.8390 0.8390 0.7239 0.5202 0.5202 0.2941 0.2941 0.0841 0.2702
0.2529 0.2529 0.1060 0.1060 0.2302 0.2185 0.2152 0.2008 0.1375 0.1917
0.1862 0.1425 0.1764 0.1696 0.1657 0.1626 0.1639 0.1472 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.95599086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55116077
PAW double counting = 245300.60845019 -243896.59465722
entropy T*S EENTRO = 0.20430121
eigenvalues EBANDS = -31307.59280858
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78313519 eV
energy without entropy = -1233.98743639 energy(sigma->0) = -1233.85123559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.5773: real time 0.5772
SETDIJ: cpu time 0.1011: real time 0.1011
EDDAV: cpu time 104.7559: real time 104.9024
DOS: cpu time 0.0043: real time 0.0043
CHARGE: cpu time 2.2720: real time 2.2751
MIXING: cpu time 0.1296: real time 0.1296
--------------------------------------------
LOOP: cpu time 107.8410: real time 107.9904
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1666258E-04 (-0.1028594E-06)
number of electron 1972.0000301 magnetization
augmentation part 721.9144982 magnetization
Broyden mixing:
rms(total) = 0.24881E-03 rms(broyden)= 0.24877E-03
rms(prec ) = 0.30167E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
7.7237 3.7854 2.5408 2.3422 1.8207 1.8207 1.6781 1.1919 1.1919 1.0245
0.8844 0.8529 0.8529 0.7228 0.5211 0.5211 0.4321 0.3050 0.2877 0.2805
0.0841 0.2584 0.1060 0.1060 0.2394 0.2289 0.2182 0.2083 0.1958 0.1375
0.1887 0.1849 0.1425 0.1751 0.1703 0.1627 0.1643 0.1653 0.1472 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.97144111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55026350
PAW double counting = 245298.53384006 -243894.52226917
entropy T*S EENTRO = 0.20430229
eigenvalues EBANDS = -31307.57425671
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78315185 eV
energy without entropy = -1233.98745414 energy(sigma->0) = -1233.85125261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.6233: real time 0.6231
SETDIJ: cpu time 0.0991: real time 0.0990
EDDAV: cpu time 96.0494: real time 96.0625
DOS: cpu time 0.0030: real time 0.0030
--------------------------------------------
LOOP: cpu time 96.7753: real time 96.7883
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.6740273E-05 (-0.5637573E-07)
number of electron 1972.0000301 magnetization
augmentation part 721.9144982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511690.57106054
-Hartree energ DENC = -763203.98684122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55046465
PAW double counting = 245298.43149037 -243894.41922035
entropy T*S EENTRO = 0.20430262
eigenvalues EBANDS = -31307.55976396
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.78315859 eV
energy without entropy = -1233.98746120 energy(sigma->0) = -1233.85125946
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
1 -75.4716 2 -75.5336 3 -75.5459 4 -75.8237 5 -75.4708
6 -75.5340 7 -75.5507 8 -75.8196 9 -75.4712 10 -75.5343
11 -75.5476 12 -75.8233 13 -75.4721 14 -75.5353 15 -75.5495
16 -75.8203 17 -75.5384 18 -75.8456 19 -75.6294 20 -75.7830
21 -76.0516 22 -75.9720 23 -75.9895 24 -75.9408 25 -75.5428
26 -75.8434 27 -75.6285 28 -75.7665 29 -76.0517 30 -75.9617
31 -75.9918 32 -75.9439 33 -75.5406 34 -75.8450 35 -75.6297
36 -75.7801 37 -76.0510 38 -75.9635 39 -75.9895 40 -75.9381
41 -75.5406 42 -75.8428 43 -75.6305 44 -75.7688 45 -76.0500
46 -75.9614 47 -75.9909 48 -75.9453 49 -75.9883 50 -75.9608
51 -75.9540 52 -75.9274 53 -75.8977 54 -75.9069 55 -75.8928
56 -75.9981 57 -75.9863 58 -75.9612 59 -75.9526 60 -75.9284
61 -75.9009 62 -75.9104 63 -75.8901 64 -75.9983 65 -75.9890
66 -75.9582 67 -75.9549 68 -75.9301 69 -75.9025 70 -75.9272
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-----------------------------------------------------------------------------------------------
-.240E+01 0.101E+02 0.640E+02 -.156E-11 -.365E-11 0.887E-10 0.241E+01 -.101E+02 -.641E+02 0.210E-04 -.808E-02 0.126E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36416 5.43009 5.05596 0.000076 0.136452 0.872816
0.00087 7.66741 5.54333 -0.042301 -0.649031 1.018848
1.36416 1.16953 5.64080 0.006392 0.080747 0.919276
0.00086 3.40685 6.12817 0.003226 -0.069586 0.001162
4.09076 5.43009 5.05596 -0.020993 0.133561 0.905118
2.72747 7.66741 5.54333 -0.070796 -0.660312 1.032631
4.09076 1.16953 5.64080 0.013585 0.063164 0.920407
2.72746 3.40685 6.12817 -0.039281 -0.041917 -0.030094
6.81736 5.43009 5.05596 -0.028823 0.139960 0.863529
5.45407 7.66741 5.54333 -0.010100 -0.651880 1.031930
6.81736 1.16953 5.64080 0.004391 0.082153 0.925646
5.45406 3.40685 6.12817 0.010670 -0.071814 -0.001661
9.54396 5.43009 5.05596 -0.018188 0.151461 0.903811
8.18067 7.66741 5.54333 -0.042689 -0.668173 1.031885
9.54396 1.16953 5.64080 0.016520 0.072667 0.914977
8.18066 3.40685 6.12817 -0.032057 -0.047695 -0.006232
0.00087 14.27233 6.22564 -0.014951 0.247813 0.908173
9.54397 16.50965 6.71301 0.024745 -0.022055 0.096842
0.00087 10.01177 6.81049 -0.045775 0.068589 0.421584
9.54397 12.24909 7.29786 -0.035736 -0.165024 0.085882
0.00086 5.75121 7.39533 -0.024469 0.544311 -0.775327
9.54397 7.98853 7.88270 0.028376 -0.014426 -0.474557
0.00086 1.49065 7.98018 0.001809 -0.162072 -0.651569
9.54396 3.72798 8.46755 -0.010629 -0.030755 -0.279486
2.72747 14.27233 6.22564 -0.024522 0.227744 0.909551
1.36417 16.50965 6.71301 0.021728 0.008839 0.090905
2.72747 10.01177 6.81049 0.025675 0.096172 0.408047
1.36417 12.24909 7.29786 -0.020101 -0.203066 0.121817
2.72746 5.75121 7.39533 -0.038904 0.534030 -0.747220
1.36417 7.98853 7.88270 0.015562 0.041344 -0.438009
2.72746 1.49065 7.98018 0.019563 -0.171891 -0.657374
1.36416 3.72798 8.46755 -0.019252 -0.033247 -0.255775
5.45407 14.27233 6.22564 -0.022782 0.237361 0.918215
4.09077 16.50965 6.71301 0.032009 -0.001860 0.084249
5.45407 10.01177 6.81049 -0.054495 0.077844 0.414182
4.09077 12.24909 7.29786 -0.034560 -0.164274 0.094773
5.45406 5.75121 7.39533 -0.030557 0.550358 -0.762010
4.09077 7.98853 7.88270 0.027071 -0.019130 -0.559532
5.45406 1.49065 7.98018 -0.004280 -0.165080 -0.652661
4.09076 3.72798 8.46755 -0.015519 -0.023641 -0.272293
8.18067 14.27233 6.22564 -0.032806 0.235861 0.908790
6.81737 16.50965 6.71301 0.029778 -0.004617 0.086873
8.18067 10.01177 6.81049 0.012314 0.095876 0.406733
6.81737 12.24909 7.29786 -0.035628 -0.196452 0.121122
8.18066 5.75121 7.39533 -0.044837 0.527224 -0.763004
6.81737 7.98853 7.88270 -0.001137 0.041334 -0.436657
8.18066 1.49065 7.98018 0.018705 -0.171126 -0.668102
6.81736 3.72798 8.46755 -0.022699 -0.033419 -0.260644
9.54397 14.59346 8.56502 0.012301 -0.007697 -0.626571
8.18067 16.83078 9.05239 -0.023232 0.006583 -0.541965
9.54397 10.33290 9.14986 0.008660 -0.005873 -0.633661
8.18067 12.57022 9.63723 0.033285 -0.048980 -0.706139
9.54396 6.07234 9.73471 0.040633 -0.043255 -0.256455
8.18067 8.30966 10.22212 0.049751 0.052304 0.009527
9.54396 1.81178 10.31952 0.013138 -0.088876 -0.355777
8.18066 4.04910 10.80692 0.005263 0.220902 0.289792
1.36417 14.59346 8.56502 -0.004731 -0.010266 -0.624178
0.00087 16.83078 9.05239 -0.018589 0.025227 -0.537859
1.36417 10.33290 9.14986 -0.042027 -0.057107 -0.628683
0.00087 12.57022 9.63723 -0.019339 -0.027818 -0.687707
1.36416 6.07234 9.73471 0.027770 -0.050372 -0.261179
0.00087 8.30966 10.22212 -0.016687 0.085041 -0.010459
1.36416 1.81178 10.31952 0.026967 -0.035945 -0.335924
0.00086 4.04910 10.80692 -0.019501 0.266294 0.283604
4.09077 14.59346 8.56502 0.012439 0.005688 -0.608834
2.72747 16.83078 9.05239 -0.021515 0.014218 -0.553151
4.09077 10.33290 9.14986 0.006600 0.028407 -0.689680
2.72747 12.57022 9.63723 0.020931 -0.046496 -0.699106
4.09076 6.07234 9.73471 0.016416 -0.057715 -0.288233
2.72747 8.30966 10.22212 -0.119898 0.029516 -0.121482
4.09076 1.81178 10.31952 0.015085 -0.081680 -0.335890
2.72746 4.04910 10.80692 -0.028214 0.238538 0.307871
6.81737 14.59346 8.56502 -0.014855 -0.022755 -0.616769
5.45407 16.83078 9.05239 -0.016994 0.028763 -0.540201
6.81737 10.33290 9.14986 0.046634 -0.068092 -0.631982
5.45407 12.57022 9.63723 -0.005213 -0.025337 -0.705186
6.81736 6.07234 9.73471 0.043586 -0.042325 -0.258071
5.45407 8.30966 10.22212 0.089575 0.067865 -0.120615
6.81736 1.81178 10.31952 0.024338 -0.064783 -0.340070
5.45406 4.04910 10.80692 -0.011306 0.272478 0.245674
8.18067 14.91458 10.90442 0.006728 0.036662 0.129039
6.81737 17.15191 11.39172 -0.028443 0.087225 0.200758
8.18067 10.65402 11.48922 0.044244 -0.189546 0.191515
6.81737 12.89135 11.97662 0.024232 0.326300 0.142662
8.18066 6.39347 12.07412 -0.059188 -0.161415 0.107389
6.80857 8.62274 12.56640 -0.018069 0.004843 0.039701
8.18579 2.15701 12.62430 0.001278 -0.008973 0.008459
6.81827 4.34593 13.13139 0.002043 -0.001848 0.016240
0.00087 14.91458 10.90442 0.011997 0.003152 0.113948
9.54397 17.15191 11.39172 -0.007450 0.097650 0.209087
0.00087 10.65402 11.48922 0.088698 -0.192362 0.229225
9.54397 12.89135 11.97662 -0.008255 0.157918 0.282498
0.00086 6.39347 12.07412 0.123405 -0.159278 0.109170
9.54767 8.63413 12.53395 -0.007775 0.067687 0.038491
-0.00040 2.15906 12.62671 -0.007527 0.005541 0.013453
9.54147 4.36002 13.13899 -0.007968 0.010838 0.018401
2.72747 14.91458 10.90442 -0.010682 0.055737 0.137441
1.36417 17.15191 11.39172 -0.021531 0.078925 0.202799
2.72747 10.65402 11.48922 0.028021 -0.093596 0.121136
1.36417 12.89135 11.97662 0.038596 0.330353 0.158040
2.72746 6.39347 12.07412 -0.026028 -0.225796 0.030566
1.37919 8.62624 12.57128 0.024451 0.008047 0.003960
2.72897 2.16378 12.62899 0.001251 -0.004713 0.004880
1.35996 4.35323 13.13951 0.003027 -0.013981 -0.000429
5.45407 14.91458 10.90442 0.017194 -0.014845 0.119802
4.09077 17.15191 11.39172 -0.023206 0.109373 0.186631
5.45407 10.65402 11.48922 0.057070 -0.173717 0.131838
4.09077 12.89135 11.97662 -0.016517 0.185673 0.244948
5.45406 6.39347 12.07412 0.060372 -0.264279 0.122708
4.08708 8.62387 12.47007 0.022270 -0.038767 -0.039553
5.45292 2.15824 12.62678 -0.003165 -0.001505 0.010734
4.09063 4.36095 13.13646 -0.002833 -0.009116 -0.015898
6.82729 15.27202 13.22246 0.004520 -0.002635 0.008564
6.82294 0.12125 13.65027 -0.002433 -0.004077 -0.003437
6.82867 10.99407 13.76376 -0.001412 0.035970 -0.005322
5.45625 13.19249 14.16205 0.027055 0.020010 -0.004646
6.84022 6.75263 14.27520 0.052479 -0.011716 -0.008802
5.42098 8.96468 14.88854 0.099421 0.035525 0.204741
6.81987 2.39675 14.82934 0.008600 -0.012085 -0.001439
9.55743 15.26438 13.21680 -0.011878 0.010254 0.001170
9.54688 0.11863 13.65266 -0.002354 -0.002413 -0.005514
9.54658 10.92468 13.80837 -0.014054 -0.052447 0.076789
8.18489 13.19970 14.16292 0.020077 -0.022524 0.008449
9.55924 6.85902 14.29457 -0.032390 0.068256 0.077414
8.14959 8.97487 14.94656 -0.430203 0.034056 0.309232
9.55992 2.39605 14.83195 0.001186 0.004047 0.000883
1.37823 15.27258 13.22188 -0.011471 -0.004247 0.001772
1.36680 0.12103 13.64914 0.010814 -0.001582 -0.008604
1.36432 11.00071 13.76494 -0.004511 0.003931 -0.018195
-0.00346 13.20551 14.16329 0.006913 -0.017086 -0.012857
1.38144 6.78019 14.28333 -0.100018 -0.036550 -0.020895
0.03804 8.99693 14.93496 0.223345 0.001200 0.143113
1.36346 2.39628 14.83119 0.015481 -0.017838 -0.014154
4.10628 15.26502 13.21852 -0.006367 -0.017938 0.008457
4.09401 0.12068 13.65288 0.005291 0.005053 -0.002069
4.10242 10.92712 13.79277 -0.028500 -0.108024 -0.046825
2.73132 13.20428 14.16295 -0.007661 -0.026944 -0.006205
4.07759 6.85184 14.29699 0.000865 0.028192 -0.044652
2.74257 9.02439 14.94562 0.152600 -0.119242 -0.240603
4.11171 2.39654 14.83210 -0.009791 -0.012088 0.000094
1.75877 9.36255 16.39821 -0.932545 -0.262797 -0.342251
6.48226 9.12529 16.34887 1.056098 -0.035225 -0.472062
-----------------------------------------------------------------------------------
total drift: 0.006116 -0.054392 0.067495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1233.7831585892 eV
energy without entropy= -1233.9874612048 energy(sigma->0) = -1233.85125946
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.9203: real time 0.9199
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8064.3174: real time 8067.1670
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 30.2 %
volume of typ 2: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.229 5.972 5.427 11.628
2 0.232 5.976 5.404 11.612
3 0.230 5.976 5.418 11.624
4 0.248 6.025 5.364 11.637
5 0.229 5.973 5.426 11.628
6 0.232 5.976 5.404 11.612
7 0.231 5.976 5.418 11.624
8 0.248 6.025 5.364 11.637
9 0.229 5.972 5.427 11.628
10 0.232 5.976 5.404 11.612
11 0.230 5.976 5.417 11.624
12 0.248 6.025 5.364 11.637
13 0.229 5.973 5.426 11.628
14 0.232 5.976 5.404 11.612
15 0.230 5.976 5.418 11.624
16 0.248 6.025 5.364 11.637
17 0.231 5.976 5.417 11.624
18 0.248 6.027 5.359 11.634
19 0.236 6.003 5.389 11.628
20 0.248 6.028 5.362 11.638
21 0.246 6.062 5.354 11.662
22 0.247 6.062 5.362 11.670
23 0.247 6.059 5.366 11.672
24 0.246 6.065 5.370 11.681
25 0.231 5.977 5.416 11.624
26 0.248 6.026 5.360 11.634
27 0.236 6.003 5.389 11.628
28 0.248 6.028 5.363 11.638
29 0.246 6.062 5.354 11.662
30 0.247 6.061 5.363 11.671
31 0.247 6.059 5.366 11.672
32 0.246 6.065 5.370 11.681
33 0.231 5.977 5.416 11.624
34 0.248 6.027 5.359 11.634
35 0.236 6.003 5.389 11.628
36 0.248 6.028 5.363 11.638
37 0.246 6.062 5.354 11.662
38 0.246 6.062 5.363 11.671
39 0.247 6.059 5.366 11.672
40 0.246 6.065 5.371 11.681
41 0.231 5.977 5.417 11.624
42 0.248 6.026 5.360 11.634
43 0.236 6.003 5.389 11.628
44 0.248 6.028 5.363 11.638
45 0.246 6.062 5.354 11.662
46 0.247 6.061 5.363 11.671
47 0.247 6.059 5.366 11.672
48 0.246 6.065 5.370 11.681
49 0.248 6.059 5.367 11.673
50 0.246 6.064 5.371 11.681
51 0.247 6.062 5.367 11.676
52 0.247 6.063 5.374 11.684
53 0.249 6.064 5.372 11.685
54 0.249 6.066 5.371 11.685
55 0.250 6.066 5.379 11.695
56 0.249 6.068 5.364 11.681
57 0.248 6.059 5.367 11.673
58 0.246 6.064 5.371 11.680
59 0.247 6.062 5.366 11.676
60 0.247 6.063 5.374 11.684
61 0.249 6.064 5.372 11.685
62 0.248 6.066 5.370 11.684
63 0.249 6.065 5.379 11.694
64 0.249 6.068 5.363 11.680
65 0.248 6.059 5.366 11.673
66 0.246 6.063 5.371 11.681
67 0.247 6.062 5.366 11.676
68 0.247 6.063 5.373 11.683
69 0.249 6.064 5.372 11.685
70 0.250 6.068 5.372 11.691
71 0.250 6.066 5.378 11.694
72 0.249 6.068 5.363 11.680
73 0.248 6.059 5.367 11.673
74 0.246 6.064 5.371 11.681
75 0.247 6.062 5.366 11.676
76 0.247 6.063 5.373 11.683
77 0.249 6.064 5.372 11.684
78 0.250 6.069 5.372 11.690
79 0.249 6.066 5.379 11.694
80 0.249 6.068 5.364 11.681
81 0.246 6.065 5.374 11.685
82 0.252 6.070 5.371 11.693
83 0.248 6.067 5.374 11.689
84 0.256 6.074 5.376 11.706
85 0.253 6.071 5.374 11.697
86 0.248 6.069 5.362 11.679
87 0.259 6.077 5.375 11.711
88 0.245 6.035 5.380 11.660
89 0.246 6.065 5.374 11.685
90 0.251 6.069 5.371 11.692
91 0.248 6.067 5.375 11.689
92 0.254 6.071 5.373 11.698
93 0.252 6.070 5.374 11.695
94 0.254 6.068 5.378 11.699
95 0.259 6.078 5.375 11.711
96 0.240 6.030 5.381 11.651
97 0.246 6.065 5.374 11.685
98 0.251 6.069 5.371 11.692
99 0.248 6.069 5.377 11.694
100 0.256 6.074 5.376 11.706
101 0.254 6.072 5.374 11.700
102 0.248 6.069 5.362 11.679
103 0.258 6.077 5.374 11.709
104 0.243 6.034 5.379 11.656
105 0.246 6.065 5.374 11.686
106 0.251 6.069 5.371 11.692
107 0.248 6.068 5.378 11.694
108 0.254 6.072 5.374 11.700
109 0.252 6.071 5.374 11.697
110 0.258 6.075 5.392 11.725
111 0.259 6.078 5.375 11.712
112 0.240 6.029 5.383 11.653
113 0.251 6.034 5.372 11.657
114 0.245 6.019 5.397 11.661
115 0.249 6.031 5.390 11.669
116 0.243 5.992 5.431 11.666
117 0.235 5.987 5.438 11.660
118 0.264 6.072 5.345 11.681
119 0.236 5.935 5.493 11.664
120 0.252 6.033 5.377 11.661
121 0.244 6.018 5.399 11.661
122 0.250 6.031 5.366 11.647
123 0.243 5.992 5.430 11.665
124 0.246 5.995 5.408 11.648
125 0.220 5.990 5.390 11.601
126 0.236 5.934 5.494 11.664
127 0.251 6.034 5.372 11.657
128 0.244 6.018 5.398 11.660
129 0.249 6.032 5.390 11.671
130 0.243 5.991 5.431 11.665
131 0.238 5.991 5.430 11.658
132 0.220 5.985 5.402 11.606
133 0.235 5.935 5.494 11.664
134 0.252 6.033 5.376 11.660
135 0.244 6.018 5.399 11.660
136 0.250 6.037 5.373 11.661
137 0.243 5.990 5.431 11.664
138 0.243 5.997 5.419 11.658
139 0.266 6.074 5.343 11.682
140 0.236 5.934 5.493 11.663
141 1.298 2.701 0.009 4.008
142 1.296 2.704 0.009 4.009
--------------------------------------------------
tot 36.93 850.61 753.71 1641.25
total amount of memory used by VASP MPI-rank0 859264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43541. kBytes
fftplans : 34240. kBytes
grid : 72861. kBytes
one-center: 2208. kBytes
wavefun : 676414. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8515.340
User time (sec): 7315.118
System time (sec): 1200.222
Elapsed time (sec): 8519.892
Maximum memory used (kb): 1372088.
Average memory used (kb): 0.
Minor page faults: 1438885
Major page faults: 0
Voluntary context switches: 95960