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 0.340- 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 0.340- 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 0.340- 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 0.340- 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 62 2.73 78 2.73
22 2.73 46 2.73 86 2.73 94 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 54 2.73 70 2.73
30 2.73 22 2.73 94 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 2.70
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 2.63 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 102 2.72
62 2.73 78 2.73 38 2.73 30 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 2.72
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 2.63 114 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 2.66 54 2.66 52 2.66 84 2.66 92 2.66 115 2.67 86 2.67 122 2.70
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 2.64 54 2.66 56 2.66 86 2.67 96 2.67 94 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 2.53 115 2.65 109 2.66 107 2.66 85 2.67 83 2.67 118 2.70 125 2.71
78 2.72 110 2.73 54 2.73 94 2.74
87 0.766 0.124 0.631- 119 2.61 126 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 0.657 0.250 0.657- 119 2.58 111 2.63 87 2.63 117 2.67 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 2.66 62 2.66 60 2.66 92 2.66 100 2.66 102 2.68 129 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 2.60 130 2.60 81 2.66 89 2.66 91 2.66 83 2.66 122 2.67 120 2.68
84 2.73 100 2.73 60 2.73 52 2.73
93 0.046 0.368 0.604- 124 2.63 131 2.63 62 2.66 64 2.66 94 2.67 104 2.67 96 2.68 102 2.68
85 2.73 101 2.73 61 2.73 53 2.73
94 0.938 0.498 0.628- 124 2.49 122 2.61 91 2.66 83 2.66 93 2.67 85 2.67 132 2.69 125 2.71
62 2.73 54 2.73 86 2.74 102 2.74
95 0.015 0.124 0.631- 126 2.60 133 2.61 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 2.68 56 2.72 88 2.72 64 2.72
104 2.72 124 2.73
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 2.63 128 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 2.68
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 2.62 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 2.63 110 2.63 102 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 0.628- 131 2.52 129 2.64 101 2.66 99 2.66 93 2.68 91 2.68 110 2.69 132 2.70
70 2.72 62 2.74 94 2.74 139 2.78
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 2.70 111 2.73 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 2.69 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 86 2.66 78 2.66 76 2.66 108 2.66 84 2.66 136 2.68 115 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 2.60 136 2.66 97 2.66 105 2.66 107 2.66 99 2.66 134 2.68
84 2.73 100 2.73 76 2.73 68 2.73
109 0.546 0.368 0.604- 117 2.63 138 2.64 110 2.65 86 2.66 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 0.436 0.497 0.623- 138 2.56 99 2.63 101 2.63 70 2.63 107 2.64 109 2.65 78 2.65 136 2.67
102 2.69 86 2.73 118 2.79 139 2.88
111 0.516 0.124 0.631- 140 2.59 119 2.61 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 2.73 87 2.73
112 0.406 0.251 0.657- 140 2.59 103 2.63 111 2.64 109 2.67 101 2.67 80 2.72 72 2.72 138 2.72
88 2.73 104 2.73
113 0.736 0.879 0.661- 82 2.63 121 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 0.627 0.007 0.682- 119 2.56 134 2.63 113 2.64 82 2.66 87 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 2.63 116 2.63 86 2.65 83 2.67 125 2.67 107 2.68 118 2.69
122 2.72 136 2.73
116 0.595 0.760 0.708- 84 2.59 108 2.60 115 2.63 134 2.65 136 2.66 113 2.66 137 2.73 123 2.73
117 0.676 0.389 0.714- 86 2.53 85 2.60 109 2.63 125 2.65 88 2.67 118 2.67 124 2.71 138 2.77
118 0.564 0.516 0.743- 142 1.75 138 2.60 136 2.63 117 2.67 115 2.69 86 2.70 139 2.73 125 2.73
110 2.79
119 0.643 0.138 0.741- 114 2.56 88 2.58 111 2.61 87 2.61 140 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 90 2.66 87 2.66 82 2.66 114 2.72
128 2.73
122 0.954 0.630 0.690- 132 2.61 94 2.61 125 2.64 123 2.66 130 2.66 92 2.67 91 2.70 83 2.70
115 2.72 129 2.73
123 0.846 0.760 0.708- 92 2.60 84 2.60 115 2.63 113 2.65 120 2.65 122 2.66 130 2.72 116 2.73
124 0.926 0.394 0.714- 94 2.49 132 2.59 125 2.61 93 2.63 85 2.64 117 2.71 131 2.73 96 2.73
125 0.814 0.517 0.744- 124 2.61 122 2.64 117 2.65 115 2.67 94 2.71 86 2.71 118 2.73 132 2.73
126 0.894 0.138 0.742- 121 2.56 96 2.59 95 2.60 87 2.61 133 2.71 119 2.74
127 0.236 0.879 0.661- 98 2.63 135 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 2.66 103 2.66 90 2.66 95 2.66 121 2.73
135 2.73
129 0.205 0.633 0.689- 100 2.62 137 2.63 130 2.64 102 2.64 132 2.66 139 2.67 99 2.68 91 2.68
122 2.73 136 2.73
130 0.095 0.761 0.708- 92 2.60 100 2.60 120 2.64 129 2.64 127 2.66 122 2.66 123 2.72 137 2.73
131 0.175 0.391 0.714- 102 2.52 101 2.62 93 2.63 132 2.65 139 2.69 104 2.69 138 2.70 124 2.73
132 0.064 0.517 0.743- 124 2.59 122 2.61 131 2.65 129 2.66 94 2.69 102 2.70 139 2.73 125 2.73
133 0.143 0.138 0.742- 128 2.56 104 2.59 103 2.60 95 2.61 126 2.71 140 2.74
134 0.486 0.879 0.661- 106 2.63 114 2.63 135 2.64 116 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 2.64 111 2.66 106 2.66 98 2.66 103 2.66 128 2.73
114 2.73
136 0.454 0.630 0.689- 118 2.63 139 2.65 108 2.66 116 2.66 110 2.67 137 2.67 107 2.68 99 2.68
129 2.73 115 2.73
137 0.345 0.760 0.708- 108 2.59 100 2.60 129 2.63 127 2.64 134 2.65 136 2.67 116 2.73 130 2.73
138 0.423 0.393 0.714- 110 2.56 118 2.60 101 2.63 109 2.64 139 2.67 131 2.70 112 2.72 117 2.77
139 0.314 0.519 0.749- 141 1.74 136 2.65 138 2.67 129 2.67 131 2.69 132 2.73 118 2.73 102 2.78
110 2.88
140 0.394 0.138 0.742- 135 2.56 112 2.59 111 2.59 103 2.61 119 2.71 133 2.74
141 0.267 0.537 0.830- 139 1.74
142 0.625 0.528 0.824- 118 1.75
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)
0.164160650 0.312757910 0.252737810
0.055267280 0.441610930 0.277106310
0.133488610 0.067381530 0.281979810
0.024595230 0.196234550 0.306348310
0.414160650 0.312757910 0.252737810
0.305267280 0.441610930 0.277106310
0.383488610 0.067381530 0.281979810
0.274595230 0.196234550 0.306348310
0.664160650 0.312757910 0.252737810
0.555267280 0.441610930 0.277106310
0.633488610 0.067381530 0.281979810
0.524595230 0.196234550 0.306348310
0.914160650 0.312757910 0.252737810
0.805267280 0.441610930 0.277106310
0.883488610 0.067381530 0.281979810
0.774595230 0.196234550 0.306348310
0.102816560 0.822005150 0.311221810
0.993923180 0.950858170 0.335590310
0.072144510 0.576628770 0.340464310
0.963251140 0.705481790 0.364832810
0.041472460 0.331252390 0.369706310
0.932579090 0.460105410 0.394074810
0.010800420 0.085876010 0.398948810
0.901907040 0.214729030 0.423317310
0.352816560 0.822005150 0.311221810
0.243923180 0.950858170 0.335590310
0.322144510 0.576628770 0.340464310
0.213251140 0.705481790 0.364832810
0.291472460 0.331252390 0.369706310
0.182579090 0.460105410 0.394074810
0.260800420 0.085876010 0.398948810
0.151907040 0.214729030 0.423317310
0.602816560 0.822005150 0.311221810
0.493923180 0.950858170 0.335590310
0.572144510 0.576628770 0.340464310
0.463251140 0.705481790 0.364832810
0.541472460 0.331252390 0.369706310
0.432579090 0.460105410 0.394074810
0.510800420 0.085876010 0.398948810
0.401907040 0.214729030 0.423317310
0.852816560 0.822005150 0.311221810
0.743923180 0.950858170 0.335590310
0.822144510 0.576628770 0.340464310
0.713251140 0.705481790 0.364832810
0.791472460 0.331252390 0.369706310
0.682579090 0.460105410 0.394074810
0.760800420 0.085876010 0.398948810
0.651907040 0.214729030 0.423317310
0.980128370 0.840499630 0.428190810
0.871235000 0.969352650 0.452559310
0.949456320 0.595123250 0.457432810
0.840562950 0.723976270 0.481801310
0.918784270 0.349746880 0.486675310
0.809890900 0.478599890 0.511045810
0.888112230 0.104370500 0.515915810
0.779218850 0.233223510 0.540285810
0.230128370 0.840499630 0.428190810
0.121235000 0.969352650 0.452559310
0.199456320 0.595123250 0.457432810
0.090562950 0.723976270 0.481801310
0.168784270 0.349746880 0.486675310
0.059890900 0.478599890 0.511045810
0.138112230 0.104370500 0.515915810
0.029218850 0.233223510 0.540285810
0.480128370 0.840499630 0.428190810
0.371235000 0.969352650 0.452559310
0.449456320 0.595123250 0.457432810
0.340562950 0.723976270 0.481801310
0.418784270 0.349746880 0.486675310
0.309890900 0.478599890 0.511045810
0.388112230 0.104370500 0.515915810
0.279218850 0.233223510 0.540285810
0.730128370 0.840499630 0.428190810
0.621235000 0.969352650 0.452559310
0.699456320 0.595123250 0.457432810
0.590562950 0.723976270 0.481801310
0.668784270 0.349746880 0.486675310
0.559890900 0.478599890 0.511045810
0.638112230 0.104370500 0.515915810
0.529218850 0.233223510 0.540285810
0.857440180 0.858994120 0.545160810
0.748546810 0.987847130 0.569525810
0.826768130 0.613617740 0.574400810
0.717874760 0.742470750 0.598770810
0.796096080 0.368241360 0.603645810
0.685931810 0.496904290 0.627990330
0.765942730 0.124304750 0.631109400
0.656530310 0.250277560 0.656579240
0.107440180 0.858994120 0.545160810
0.998546810 0.987847130 0.569525810
0.076768130 0.613617740 0.574400810
0.967874760 0.742470750 0.598770810
0.046096080 0.368241360 0.603645810
0.937602340 0.497594580 0.628249540
0.015469140 0.124406490 0.631244800
0.906229880 0.250895780 0.657086690
0.357440180 0.858994120 0.545160810
0.248546810 0.987847130 0.569525810
0.326768130 0.613617740 0.574400810
0.217874760 0.742470750 0.598770810
0.296096080 0.368241360 0.603645810
0.189224580 0.497121830 0.628385200
0.265686600 0.124597410 0.631340480
0.155991540 0.250731140 0.657027650
0.607440180 0.858994120 0.545160810
0.498546810 0.987847130 0.569525810
0.576768130 0.613617740 0.574400810
0.467874760 0.742470750 0.598770810
0.546096080 0.368241360 0.603645810
0.435993280 0.496553570 0.623060390
0.515528570 0.124336890 0.631224670
0.406484200 0.251000630 0.656873350
0.736011920 0.879495920 0.661104480
0.626502360 0.006958870 0.682437310
0.705307790 0.632822630 0.688175170
0.595317660 0.759783370 0.708070240
0.676242470 0.389410870 0.713600050
0.563736870 0.515941310 0.743309910
0.642606770 0.138063370 0.741464510
0.986187690 0.879113260 0.660773000
0.876224280 0.006825590 0.682536610
0.954172910 0.630286590 0.690045770
0.845608380 0.760316060 0.708265110
0.925523990 0.393736360 0.714373350
0.813941380 0.516629260 0.743930870
0.893664140 0.137972080 0.741539340
0.236275050 0.879461350 0.661081080
0.126175560 0.006962130 0.682401150
0.204529550 0.632622770 0.688510850
0.094716610 0.760529320 0.708281220
0.175191710 0.391180800 0.714195380
0.064264820 0.517149590 0.742920120
0.142550390 0.138037580 0.741528310
0.486392440 0.879231710 0.660865920
0.376258910 0.006926500 0.682544460
0.454370390 0.630154840 0.688958130
0.345274890 0.760460670 0.708094100
0.422939690 0.393170520 0.714214610
0.314357400 0.519410640 0.748707280
0.394154030 0.137982460 0.741538280
0.266505360 0.536593980 0.829833920
0.625496290 0.528180270 0.823546850
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)
0.16416065 0.31275791 0.25273781
0.05526728 0.44161093 0.27710631
0.13348861 0.06738153 0.28197981
0.02459523 0.19623455 0.30634831
0.41416065 0.31275791 0.25273781
0.30526728 0.44161093 0.27710631
0.38348861 0.06738153 0.28197981
0.27459523 0.19623455 0.30634831
0.66416065 0.31275791 0.25273781
0.55526728 0.44161093 0.27710631
0.63348861 0.06738153 0.28197981
0.52459523 0.19623455 0.30634831
0.91416065 0.31275791 0.25273781
0.80526728 0.44161093 0.27710631
0.88348861 0.06738153 0.28197981
0.77459523 0.19623455 0.30634831
0.10281656 0.82200515 0.31122181
0.99392318 0.95085817 0.33559031
0.07214451 0.57662877 0.34046431
0.96325114 0.70548179 0.36483281
0.04147246 0.33125239 0.36970631
0.93257909 0.46010541 0.39407481
0.01080042 0.08587601 0.39894881
0.90190704 0.21472903 0.42331731
0.35281656 0.82200515 0.31122181
0.24392318 0.95085817 0.33559031
0.32214451 0.57662877 0.34046431
0.21325114 0.70548179 0.36483281
0.29147246 0.33125239 0.36970631
0.18257909 0.46010541 0.39407481
0.26080042 0.08587601 0.39894881
0.15190704 0.21472903 0.42331731
0.60281656 0.82200515 0.31122181
0.49392318 0.95085817 0.33559031
0.57214451 0.57662877 0.34046431
0.46325114 0.70548179 0.36483281
0.54147246 0.33125239 0.36970631
0.43257909 0.46010541 0.39407481
0.51080042 0.08587601 0.39894881
0.40190704 0.21472903 0.42331731
0.85281656 0.82200515 0.31122181
0.74392318 0.95085817 0.33559031
0.82214451 0.57662877 0.34046431
0.71325114 0.70548179 0.36483281
0.79147246 0.33125239 0.36970631
0.68257909 0.46010541 0.39407481
0.76080042 0.08587601 0.39894881
0.65190704 0.21472903 0.42331731
0.98012837 0.84049963 0.42819081
0.87123500 0.96935265 0.45255931
0.94945632 0.59512325 0.45743281
0.84056295 0.72397627 0.48180131
0.91878427 0.34974688 0.48667531
0.80989090 0.47859989 0.51104581
0.88811223 0.10437050 0.51591581
0.77921885 0.23322351 0.54028581
0.23012837 0.84049963 0.42819081
0.12123500 0.96935265 0.45255931
0.19945632 0.59512325 0.45743281
0.09056295 0.72397627 0.48180131
0.16878427 0.34974688 0.48667531
0.05989090 0.47859989 0.51104581
0.13811223 0.10437050 0.51591581
0.02921885 0.23322351 0.54028581
0.48012837 0.84049963 0.42819081
0.37123500 0.96935265 0.45255931
0.44945632 0.59512325 0.45743281
0.34056295 0.72397627 0.48180131
0.41878427 0.34974688 0.48667531
0.30989090 0.47859989 0.51104581
0.38811223 0.10437050 0.51591581
0.27921885 0.23322351 0.54028581
0.73012837 0.84049963 0.42819081
0.62123500 0.96935265 0.45255931
0.69945632 0.59512325 0.45743281
0.59056295 0.72397627 0.48180131
0.66878427 0.34974688 0.48667531
0.55989090 0.47859989 0.51104581
0.63811223 0.10437050 0.51591581
0.52921885 0.23322351 0.54028581
0.85744018 0.85899412 0.54516081
0.74854681 0.98784713 0.56952581
0.82676813 0.61361774 0.57440081
0.71787476 0.74247075 0.59877081
0.79609608 0.36824136 0.60364581
0.68593181 0.49690429 0.62799033
0.76594273 0.12430475 0.63110940
0.65653031 0.25027756 0.65657924
0.10744018 0.85899412 0.54516081
0.99854681 0.98784713 0.56952581
0.07676813 0.61361774 0.57440081
0.96787476 0.74247075 0.59877081
0.04609608 0.36824136 0.60364581
0.93760234 0.49759458 0.62824954
0.01546914 0.12440649 0.63124480
0.90622988 0.25089578 0.65708669
0.35744018 0.85899412 0.54516081
0.24854681 0.98784713 0.56952581
0.32676813 0.61361774 0.57440081
0.21787476 0.74247075 0.59877081
0.29609608 0.36824136 0.60364581
0.18922458 0.49712183 0.62838520
0.26568660 0.12459741 0.63134048
0.15599154 0.25073114 0.65702765
0.60744018 0.85899412 0.54516081
0.49854681 0.98784713 0.56952581
0.57676813 0.61361774 0.57440081
0.46787476 0.74247075 0.59877081
0.54609608 0.36824136 0.60364581
0.43599328 0.49655357 0.62306039
0.51552857 0.12433689 0.63122467
0.40648420 0.25100063 0.65687335
0.73601192 0.87949592 0.66110448
0.62650236 0.00695887 0.68243731
0.70530779 0.63282263 0.68817517
0.59531766 0.75978337 0.70807024
0.67624247 0.38941087 0.71360005
0.56373687 0.51594131 0.74330991
0.64260677 0.13806337 0.74146451
0.98618769 0.87911326 0.66077300
0.87622428 0.00682559 0.68253661
0.95417291 0.63028659 0.69004577
0.84560838 0.76031606 0.70826511
0.92552399 0.39373636 0.71437335
0.81394138 0.51662926 0.74393087
0.89366414 0.13797208 0.74153934
0.23627505 0.87946135 0.66108108
0.12617556 0.00696213 0.68240115
0.20452955 0.63262277 0.68851085
0.09471661 0.76052932 0.70828122
0.17519171 0.39118080 0.71419538
0.06426482 0.51714959 0.74292012
0.14255039 0.13803758 0.74152831
0.48639244 0.87923171 0.66086592
0.37625891 0.00692650 0.68254446
0.45437039 0.63015484 0.68895813
0.34527489 0.76046067 0.70809410
0.42293969 0.39317052 0.71421461
0.31435740 0.51941064 0.74870728
0.39415403 0.13798246 0.74153828
0.26650536 0.53659398 0.82983392
0.62549629 0.52818027 0.82354685
position of ions in cartesian coordinates (Angst):
1.36402070 5.43052891 5.05475620
0.00072149 7.66785059 5.54212620
1.36401933 1.16996992 5.63959620
0.00072001 3.40729159 6.12696620
4.09062070 5.43052891 5.05475620
2.72732149 7.66785059 5.54212620
4.09061933 1.16996992 5.63959620
2.72732001 3.40729159 6.12696620
6.81722070 5.43052891 5.05475620
5.45392149 7.66785059 5.54212620
6.81721933 1.16996992 5.63959620
5.45392001 3.40729159 6.12696620
9.54382070 5.43052891 5.05475620
8.18052149 7.66785059 5.54212620
9.54381933 1.16996992 5.63959620
8.18052001 3.40729159 6.12696620
0.00072377 14.27277326 6.22443620
9.54382445 16.51009493 6.71180620
0.00072229 10.01221426 6.80928620
9.54382308 12.24953594 7.29665620
0.00072081 5.75165527 7.39412620
9.54382160 7.98897694 7.88149620
0.00071944 1.49109628 7.97897620
9.54382012 3.72841795 8.46634620
2.72732377 14.27277326 6.22443620
1.36402445 16.51009493 6.71180620
2.72732229 10.01221426 6.80928620
1.36402308 12.24953594 7.29665620
2.72732081 5.75165527 7.39412620
1.36402160 7.98897694 7.88149620
2.72731944 1.49109628 7.97897620
1.36402012 3.72841795 8.46634620
5.45392377 14.27277326 6.22443620
4.09062445 16.51009493 6.71180620
5.45392229 10.01221426 6.80928620
4.09062308 12.24953594 7.29665620
5.45392081 5.75165527 7.39412620
4.09062160 7.98897694 7.88149620
5.45391944 1.49109628 7.97897620
4.09062012 3.72841795 8.46634620
8.18052377 14.27277326 6.22443620
6.81722445 16.51009493 6.71180620
8.18052229 10.01221426 6.80928620
6.81722308 12.24953594 7.29665620
8.18052081 5.75165527 7.39412620
6.81722160 7.98897694 7.88149620
8.18051944 1.49109628 7.97897620
6.81722012 3.72841795 8.46634620
9.54382388 14.59389961 8.56381620
8.18052467 16.83122129 9.05118620
9.54382240 10.33334062 9.14865620
8.18052319 12.57066229 9.63602620
9.54382091 6.07278180 9.73350620
8.18052171 8.31010330 10.22091620
9.54381954 1.81222281 10.31831620
8.18052023 4.04954431 10.80571620
1.36402388 14.59389961 8.56381620
0.00072467 16.83122129 9.05118620
1.36402240 10.33334062 9.14865620
0.00072319 12.57066229 9.63602620
1.36402091 6.07278180 9.73350620
0.00072171 8.31010330 10.22091620
1.36401954 1.81222281 10.31831620
0.00072023 4.04954431 10.80571620
4.09062388 14.59389961 8.56381620
2.72732467 16.83122129 9.05118620
4.09062240 10.33334062 9.14865620
2.72732319 12.57066229 9.63602620
4.09062091 6.07278180 9.73350620
2.72732171 8.31010330 10.22091620
4.09061954 1.81222281 10.31831620
2.72732023 4.04954431 10.80571620
6.81722388 14.59389961 8.56381620
5.45392467 16.83122129 9.05118620
6.81722240 10.33334062 9.14865620
5.45392319 12.57066229 9.63602620
6.81722091 6.07278180 9.73350620
5.45392171 8.31010330 10.22091620
6.81721954 1.81222281 10.31831620
5.45392023 4.04954431 10.80571620
8.18052397 14.91502614 10.90321620
6.81722477 17.15234764 11.39051620
8.18052249 10.65446715 11.48801620
6.81722330 12.89178865 11.97541620
8.18052102 6.39390816 12.07291620
6.80362001 8.62792923 12.55980660
8.18421386 2.15834841 12.62218800
6.81918025 4.34565996 13.13158480
0.00072397 14.91502614 10.90321620
9.54382477 17.15234764 11.39051620
0.00072249 10.65446715 11.48801620
9.54382330 12.89178865 11.97541620
0.00072102 6.39390816 12.07291620
9.54749841 8.63991499 12.56499080
-0.00089000 2.16011496 12.62489600
9.54166083 4.35639434 13.14173380
2.72732397 14.91502614 10.90321620
1.36402477 17.15234764 11.39051620
2.72732249 10.65446715 11.48801620
1.36402330 12.89178865 11.97541620
2.72732102 6.39390816 12.07291620
1.38603571 8.63170646 12.56770400
2.72782142 2.16342998 12.62680960
1.35948585 4.35353563 13.14055300
5.45392397 14.91502614 10.90321620
4.09062477 17.15234764 11.39051620
5.45392249 10.65446715 11.48801620
4.09062330 12.89178865 11.97541620
5.45392102 6.39390816 12.07291620
4.07816856 8.62183955 12.46120780
5.45305305 2.15890647 12.62449340
4.09109160 4.35821488 13.13746700
6.82822881 15.27100633 13.22208960
6.82339835 0.12082938 13.64874620
6.82964553 10.98792862 13.76350340
5.45696435 13.19239395 14.16140480
6.84448934 6.76148203 14.27200100
5.44496006 8.95847591 14.86619820
6.82030550 2.39724432 14.82929020
9.55726751 15.26436206 13.21546000
9.54714720 0.11851519 13.65073220
9.54732544 10.94389443 13.80091540
8.18600884 13.20164324 14.16530220
9.55735639 6.83658708 14.28746700
8.17285265 8.97042103 14.87861740
9.55856206 2.39565922 14.83078680
1.37794574 15.27040608 13.22162160
1.36662970 0.12088599 13.64802300
1.36823020 10.98445837 13.77021700
-0.00380789 13.20534615 14.16562440
1.37741639 6.79221397 14.28390760
-0.00412915 8.97945571 14.85840240
1.36652576 2.39679652 14.83056620
4.10613911 15.26641875 13.21731840
4.09418732 0.12026733 13.65088920
4.09645885 10.94160681 13.77916260
2.72897452 13.20415415 14.16188200
4.07674239 6.82676220 14.28429220
2.72039809 9.01871514 14.97414560
4.11069084 2.39583945 14.83076560
2.17507866 9.31707570 16.59667840
6.10184770 9.17098540 16.47093700
--------------------------------------------------------------------------------------------------------
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 859257. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43534. 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 0.0535: real time 0.0535
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6863: real time 0.6862
SETDIJ: cpu time 0.1056: real time 0.1056
EDDAV: cpu time 190.4531: real time 190.6189
DOS: cpu time 0.0049: real time 0.0049
--------------------------------------------
LOOP: cpu time 191.2526: real time 191.4183
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.2046024E+05 (-0.1104049E+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 = 511704.77935610
-Hartree energ DENC = -764407.48553092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.70419866
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.00863710
eigenvalues EBANDS = -9226.76733161
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20460.24194130 eV
energy without entropy = 20460.25057840 energy(sigma->0) = 20460.24482033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 168.7578: real time 168.8979
DOS: cpu time 0.0034: real time 0.0034
--------------------------------------------
LOOP: cpu time 168.7617: real time 168.9019
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.2089009E+05 (-0.2016124E+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 = 511704.77935610
-Hartree energ DENC = -764407.48553092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.70419866
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.02502457
eigenvalues EBANDS = -30116.83746803
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.84458259 eV
energy without entropy = -429.81955802 energy(sigma->0) = -429.83624106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 198.2069: real time 198.6998
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 198.2100: real time 198.7029
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.8554054E+03 (-0.7993283E+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 = 511704.77935610
-Hartree energ DENC = -764407.48553092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.70419866
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.13388721
eigenvalues EBANDS = -30972.40181833
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.25002111 eV
energy without entropy = -1285.38390832 energy(sigma->0) = -1285.29465018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 200.5679: real time 200.7216
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 200.5711: real time 200.7247
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.4639362E+02 (-0.4467474E+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 = 511704.77935610
-Hartree energ DENC = -764407.48553092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.70419866
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.10222455
eigenvalues EBANDS = -31018.76377682
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1331.64364226 eV
energy without entropy = -1331.74586681 energy(sigma->0) = -1331.67771711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 209.2668: real time 209.3984
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 3.2795: real time 3.3490
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 212.5818: real time 212.7829
eigenvalue-minimisations : 6480
total energy-change (2. order) :-0.1752884E+01 (-0.1729706E+01)
number of electron 1972.0000144 magnetization
augmentation part 688.3321171 magnetization
Broyden mixing:
rms(total) = 0.13470E+02 rms(broyden)= 0.13470E+02
rms(prec ) = 0.13889E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -764407.48553092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.70419866
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.10186740
eigenvalues EBANDS = -31020.51630350
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1333.39652609 eV
energy without entropy = -1333.49839349 energy(sigma->0) = -1333.43048189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8983: real time 0.8981
SETDIJ: cpu time 0.1152: real time 0.1152
EDDAV: cpu time 188.2918: real time 188.3953
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.6497: real time 1.6623
MIXING: cpu time 0.0196: real time 0.0196
--------------------------------------------
LOOP: cpu time 190.9784: real time 191.0941
eigenvalue-minimisations : 5672
total energy-change (2. order) :-0.2339864E+01 (-0.4072404E+02)
number of electron 1972.0000145 magnetization
augmentation part 717.1702486 magnetization
Broyden mixing:
rms(total) = 0.95966E+01 rms(broyden)= 0.95962E+01
rms(prec ) = 0.13461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763702.99995859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8038.99752780
PAW double counting = 231911.00606261 -230255.86625961
entropy T*S EENTRO = 0.03326745
eigenvalues EBANDS = -31209.11173438
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335.73638985 eV
energy without entropy = -1335.76965731 energy(sigma->0) = -1335.74747901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6565: real time 0.6563
SETDIJ: cpu time 0.1017: real time 0.1017
EDDAV: cpu time 198.9364: real time 199.0046
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 2.1189: real time 2.1280
MIXING: cpu time 0.0209: real time 0.0209
--------------------------------------------
LOOP: cpu time 201.8385: real time 201.9162
eigenvalue-minimisations : 6056
total energy-change (2. order) :-0.4721100E+03 (-0.6679099E+02)
number of electron 1972.0000193 magnetization
augmentation part 744.9709671 magnetization
Broyden mixing:
rms(total) = 0.20994E+02 rms(broyden)= 0.20993E+02
rms(prec ) = 0.34845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
1.3107 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -761024.03985362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8032.07971540
PAW double counting = 236028.45483958 -234433.62163485
entropy T*S EENTRO = 0.01630511
eigenvalues EBANDS = -34292.94050429
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1807.84642782 eV
energy without entropy = -1807.86273293 energy(sigma->0) = -1807.85186286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7149: real time 0.7148
SETDIJ: cpu time 0.1049: real time 0.1049
EDDAV: cpu time 213.6060: real time 213.6374
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 2.3400: real time 2.3768
MIXING: cpu time 0.0248: real time 0.0248
--------------------------------------------
LOOP: cpu time 216.7941: real time 216.8621
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.1438063E+03 (-0.5239781E+02)
number of electron 1972.0000149 magnetization
augmentation part 738.9891398 magnetization
Broyden mixing:
rms(total) = 0.17227E+02 rms(broyden)= 0.17227E+02
rms(prec ) = 0.33017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
1.4569 0.1617 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762141.01336848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.75871676
PAW double counting = 244647.48141618 -243098.44846128
entropy T*S EENTRO = -0.09722839
eigenvalues EBANDS = -32983.92588594
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1664.04010629 eV
energy without entropy = -1663.94287790 energy(sigma->0) = -1664.00769683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7246: real time 0.7245
SETDIJ: cpu time 0.1018: real time 0.1017
EDDAV: cpu time 215.0628: real time 215.0538
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 3.0984: real time 3.1225
MIXING: cpu time 0.0302: real time 0.0302
--------------------------------------------
LOOP: cpu time 219.0215: real time 219.0364
eigenvalue-minimisations : 6712
total energy-change (2. order) : 0.3948464E+03 (-0.2176748E+02)
number of electron 1972.0000131 magnetization
augmentation part 719.8263841 magnetization
Broyden mixing:
rms(total) = 0.55601E+01 rms(broyden)= 0.55592E+01
rms(prec ) = 0.87298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.5780 0.4916 0.1697 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763224.00541690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8030.05628978
PAW double counting = 250418.28669618 -248887.21432836
entropy T*S EENTRO = -0.03482120
eigenvalues EBANDS = -31488.48680572
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1269.19368137 eV
energy without entropy = -1269.15886017 energy(sigma->0) = -1269.18207430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.8117: real time 0.8117
SETDIJ: cpu time 0.1181: real time 0.1181
EDDAV: cpu time 212.0362: real time 212.2912
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 2.8650: real time 2.8970
MIXING: cpu time 0.0337: real time 0.0337
--------------------------------------------
LOOP: cpu time 215.8683: real time 216.1553
eigenvalue-minimisations : 6496
total energy-change (2. order) :-0.3292004E+02 (-0.1725143E+02)
number of electron 1972.0000201 magnetization
augmentation part 722.0223663 magnetization
Broyden mixing:
rms(total) = 0.73100E+01 rms(broyden)= 0.73095E+01
rms(prec ) = 0.12136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
1.6057 0.5389 0.1960 0.1480 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763187.90257744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8022.90674945
PAW double counting = 255267.39958999 -253772.03555768
entropy T*S EENTRO = 0.07451449
eigenvalues EBANDS = -31514.76114124
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1302.11371757 eV
energy without entropy = -1302.18823206 energy(sigma->0) = -1302.13855573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7567: real time 0.7565
SETDIJ: cpu time 0.1172: real time 0.1172
EDDAV: cpu time 210.3929: real time 210.3892
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.6503: real time 1.6830
MIXING: cpu time 0.0272: real time 0.0272
--------------------------------------------
LOOP: cpu time 212.9478: real time 212.9766
eigenvalue-minimisations : 6464
total energy-change (2. order) : 0.5326552E+02 (-0.6537862E+01)
number of electron 1972.0000156 magnetization
augmentation part 720.0935370 magnetization
Broyden mixing:
rms(total) = 0.35983E+01 rms(broyden)= 0.35977E+01
rms(prec ) = 0.56166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4644
1.5911 0.4976 0.3283 0.1648 0.0841 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763070.93954832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8020.33213993
PAW double counting = 256416.41625644 -254935.59839901
entropy T*S EENTRO = 0.00091510
eigenvalues EBANDS = -31561.26426825
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1248.84819927 eV
energy without entropy = -1248.84911436 energy(sigma->0) = -1248.84850430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7127: real time 0.7126
SETDIJ: cpu time 0.1118: real time 0.1118
EDDAV: cpu time 203.5033: real time 203.5763
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 2.3382: real time 2.3694
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 206.7003: real time 206.8042
eigenvalue-minimisations : 6176
total energy-change (2. order) : 0.1341904E+02 (-0.2967136E+01)
number of electron 1972.0000150 magnetization
augmentation part 719.4762048 magnetization
Broyden mixing:
rms(total) = 0.19518E+01 rms(broyden)= 0.19515E+01
rms(prec ) = 0.22914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4597
1.5395 0.5527 0.5527 0.2132 0.1694 0.0838 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763022.03785347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8018.18011586
PAW double counting = 256301.23444313 -254829.89040786
entropy T*S EENTRO = 0.14504079
eigenvalues EBANDS = -31585.26519826
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.42915496 eV
energy without entropy = -1235.57419575 energy(sigma->0) = -1235.47750189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7371: real time 0.7370
SETDIJ: cpu time 0.1037: real time 0.1037
EDDAV: cpu time 192.2654: real time 192.3674
DOS: cpu time 0.0055: real time 0.0055
CHARGE: cpu time 1.4522: real time 1.4666
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 194.5927: real time 194.7089
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.2513347E+00 (-0.6640166E+00)
number of electron 1972.0000172 magnetization
augmentation part 719.6958593 magnetization
Broyden mixing:
rms(total) = 0.17668E+01 rms(broyden)= 0.17667E+01
rms(prec ) = 0.20427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4366
1.5170 0.5958 0.5958 0.2156 0.2156 0.1625 0.0837 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763003.42755012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.38581534
PAW double counting = 254831.56398968 -253369.47111115
entropy T*S EENTRO = 0.19695805
eigenvalues EBANDS = -31591.63062691
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.17782026 eV
energy without entropy = -1235.37477831 energy(sigma->0) = -1235.24347294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6548: real time 0.6548
SETDIJ: cpu time 0.1026: real time 0.1026
EDDAV: cpu time 191.3536: real time 191.3461
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.8358: real time 1.8497
MIXING: cpu time 0.0283: real time 0.0283
--------------------------------------------
LOOP: cpu time 193.9782: real time 193.9847
eigenvalue-minimisations : 5824
total energy-change (2. order) : 0.9849618E+00 (-0.2140813E+00)
number of electron 1972.0000154 magnetization
augmentation part 719.8139139 magnetization
Broyden mixing:
rms(total) = 0.14468E+01 rms(broyden)= 0.14467E+01
rms(prec ) = 0.15551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4450
1.4973 0.6979 0.6979 0.3691 0.2381 0.0838 0.1063 0.1648 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762985.72985234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8014.06186295
PAW double counting = 253774.80789767 -252317.70378829
entropy T*S EENTRO = 0.18257627
eigenvalues EBANDS = -31602.01625955
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.19285845 eV
energy without entropy = -1234.37543471 energy(sigma->0) = -1234.25371720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6341: real time 0.6340
SETDIJ: cpu time 0.1056: real time 0.1056
EDDAV: cpu time 188.4367: real time 188.4481
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.4860: real time 1.4938
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 190.6974: real time 190.7164
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.5713318E-01 (-0.9523807E-01)
number of electron 1972.0000156 magnetization
augmentation part 720.1016244 magnetization
Broyden mixing:
rms(total) = 0.13572E+01 rms(broyden)= 0.13572E+01
rms(prec ) = 0.15301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4626
1.4738 0.8892 0.8892 0.4476 0.2567 0.1739 0.1739 0.0838 0.1067 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762974.20205605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.89437536
PAW double counting = 252371.13765375 -250919.56179910
entropy T*S EENTRO = 0.19180472
eigenvalues EBANDS = -31606.80040880
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.13572526 eV
energy without entropy = -1234.32752998 energy(sigma->0) = -1234.19966017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6378: real time 0.6376
SETDIJ: cpu time 0.1075: real time 0.1075
EDDAV: cpu time 195.7850: real time 195.8462
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.3066: real time 1.3139
MIXING: cpu time 0.0304: real time 0.0304
--------------------------------------------
LOOP: cpu time 197.8705: real time 197.9388
eigenvalue-minimisations : 5944
total energy-change (2. order) : 0.2569436E+00 (-0.6148148E-01)
number of electron 1972.0000164 magnetization
augmentation part 720.4229827 magnetization
Broyden mixing:
rms(total) = 0.11348E+01 rms(broyden)= 0.11348E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4809
1.4421 1.0980 1.0980 0.4558 0.3407 0.2132 0.0838 0.1753 0.1571 0.1066
0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762956.20125267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8011.45539629
PAW double counting = 250345.96275826 -248902.05082024
entropy T*S EENTRO = 0.17796857
eigenvalues EBANDS = -31615.42753671
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.87878164 eV
energy without entropy = -1234.05675021 energy(sigma->0) = -1233.93810449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.5920: real time 0.5919
SETDIJ: cpu time 0.0999: real time 0.0999
EDDAV: cpu time 187.4016: real time 187.3972
DOS: cpu time 0.0030: real time 0.0031
CHARGE: cpu time 1.5677: real time 1.5774
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 189.6974: real time 189.7024
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.3229949E+00 (-0.6503059E-01)
number of electron 1972.0000154 magnetization
augmentation part 720.8373116 magnetization
Broyden mixing:
rms(total) = 0.87084E+00 rms(broyden)= 0.87081E+00
rms(prec ) = 0.95785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
1.6148 1.6148 1.2209 0.5797 0.5797 0.2412 0.1972 0.1694 0.1445 0.0838
0.1065 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762952.83143617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8009.88237325
PAW double counting = 248149.41733467 -246714.10846615
entropy T*S EENTRO = 0.18741497
eigenvalues EBANDS = -31608.30771214
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.55578672 eV
energy without entropy = -1233.74320169 energy(sigma->0) = -1233.61825838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5817: real time 0.5816
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 188.5622: real time 188.5549
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.2657: real time 2.2713
MIXING: cpu time 0.0370: real time 0.0370
--------------------------------------------
LOOP: cpu time 191.5553: real time 191.5535
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.5305300E-01 (-0.9996849E-01)
number of electron 1972.0000169 magnetization
augmentation part 721.6181208 magnetization
Broyden mixing:
rms(total) = 0.60642E+00 rms(broyden)= 0.60639E+00
rms(prec ) = 0.75120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
1.9949 1.9949 0.8402 0.8402 0.5712 0.2724 0.2057 0.2057 0.1637 0.0838
0.1417 0.1062 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762968.56996521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.57899705
PAW double counting = 243837.57590814 -242420.52782603
entropy T*S EENTRO = 0.17583211
eigenvalues EBANDS = -31570.94038464
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.50273372 eV
energy without entropy = -1233.67856583 energy(sigma->0) = -1233.56134443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6363: real time 0.6362
SETDIJ: cpu time 0.1071: real time 0.1071
EDDAV: cpu time 184.2238: real time 184.2172
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 2.0119: real time 2.0220
MIXING: cpu time 0.0359: real time 0.0359
--------------------------------------------
LOOP: cpu time 187.0196: real time 187.0230
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.2475743E+00 (-0.6416919E-01)
number of electron 1972.0000162 magnetization
augmentation part 722.1633209 magnetization
Broyden mixing:
rms(total) = 0.32811E+00 rms(broyden)= 0.32806E+00
rms(prec ) = 0.41979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
2.0968 2.0968 0.8154 0.8154 0.5705 0.4299 0.2449 0.2221 0.1700 0.1700
0.0838 0.1404 0.1061 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762988.43834351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.19165174
PAW double counting = 241022.61674326 -239619.49133791
entropy T*S EENTRO = 0.18726910
eigenvalues EBANDS = -31534.52584694
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.25515942 eV
energy without entropy = -1233.44242852 energy(sigma->0) = -1233.31758245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.5872: real time 0.5871
SETDIJ: cpu time 0.1031: real time 0.1031
EDDAV: cpu time 190.9103: real time 191.1989
DOS: cpu time 0.0057: real time 0.0056
CHARGE: cpu time 2.0155: real time 2.0245
MIXING: cpu time 0.0379: real time 0.0379
--------------------------------------------
LOOP: cpu time 193.6603: real time 193.9577
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.1107076E-02 (-0.2548306E-01)
number of electron 1972.0000159 magnetization
augmentation part 722.3617721 magnetization
Broyden mixing:
rms(total) = 0.34486E+00 rms(broyden)= 0.34484E+00
rms(prec ) = 0.42896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
2.1212 2.1212 0.8914 0.8914 0.6708 0.5582 0.2692 0.2237 0.0838 0.1861
0.1700 0.1508 0.1396 0.1061 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -762998.40762624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.74139585
PAW double counting = 240905.99958738 -239506.35766747
entropy T*S EENTRO = 0.17505398
eigenvalues EBANDS = -31520.60950070
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.25405234 eV
energy without entropy = -1233.42910633 energy(sigma->0) = -1233.31240367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5910: real time 0.5908
SETDIJ: cpu time 0.0998: real time 0.0997
EDDAV: cpu time 190.7693: real time 190.8694
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5652: real time 1.5686
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 193.0675: real time 193.1708
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.4310414E-01 (-0.9963757E-02)
number of electron 1972.0000163 magnetization
augmentation part 722.3834642 magnetization
Broyden mixing:
rms(total) = 0.27408E+00 rms(broyden)= 0.27407E+00
rms(prec ) = 0.30507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
2.0922 2.0922 0.9997 0.9997 0.7180 0.5816 0.3046 0.2441 0.2112 0.1929
0.0838 0.1644 0.1061 0.1061 0.1473 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763017.83540101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.86647472
PAW double counting = 241699.84176715 -240301.08677646
entropy T*S EENTRO = 0.18520621
eigenvalues EBANDS = -31500.38692367
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.21094820 eV
energy without entropy = -1233.39615442 energy(sigma->0) = -1233.27268361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5912: real time 0.5910
SETDIJ: cpu time 0.1009: real time 0.1009
EDDAV: cpu time 186.4574: real time 186.4835
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5448: real time 1.5572
MIXING: cpu time 0.0409: real time 0.0409
--------------------------------------------
LOOP: cpu time 188.7387: real time 188.7770
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.2579066E-01 (-0.5428597E-02)
number of electron 1972.0000161 magnetization
augmentation part 722.2857342 magnetization
Broyden mixing:
rms(total) = 0.18877E+00 rms(broyden)= 0.18877E+00
rms(prec ) = 0.20302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6123
1.9785 1.9785 1.4193 1.4193 0.7490 0.7490 0.4738 0.2784 0.2303 0.2059
0.0838 0.1824 0.1663 0.1061 0.1061 0.1452 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763035.87341396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.29340182
PAW double counting = 242684.19606231 -241284.20949586
entropy T*S EENTRO = 0.18393487
eigenvalues EBANDS = -31483.98035157
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.18515755 eV
energy without entropy = -1233.36909242 energy(sigma->0) = -1233.24646917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.5928: real time 0.5927
SETDIJ: cpu time 0.0998: real time 0.0997
EDDAV: cpu time 186.9878: real time 186.9843
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5506: real time 1.5613
MIXING: cpu time 0.0433: real time 0.0433
--------------------------------------------
LOOP: cpu time 189.2779: real time 189.2849
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.1346561E-02 (-0.5764503E-02)
number of electron 1972.0000160 magnetization
augmentation part 722.0484970 magnetization
Broyden mixing:
rms(total) = 0.13537E+00 rms(broyden)= 0.13536E+00
rms(prec ) = 0.16530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.3463 1.7035 1.7035 1.3202 0.8773 0.7539 0.4995 0.2877 0.2430 0.0838
0.2124 0.2040 0.1061 0.1061 0.1801 0.1649 0.1370 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763081.72847290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.12194997
PAW double counting = 244568.79066034 -243166.46102519
entropy T*S EENTRO = 0.18245388
eigenvalues EBANDS = -31441.29408193
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.18381099 eV
energy without entropy = -1233.36626486 energy(sigma->0) = -1233.24462894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5896: real time 0.5894
SETDIJ: cpu time 0.1018: real time 0.1017
EDDAV: cpu time 182.7519: real time 182.7713
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5492: real time 1.5564
MIXING: cpu time 0.0434: real time 0.0434
--------------------------------------------
LOOP: cpu time 185.0391: real time 185.0655
eigenvalue-minimisations : 5432
total energy-change (2. order) : 0.1459623E-01 (-0.3958601E-02)
number of electron 1972.0000161 magnetization
augmentation part 721.8850836 magnetization
Broyden mixing:
rms(total) = 0.48912E-01 rms(broyden)= 0.48891E-01
rms(prec ) = 0.61692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
2.3950 1.8169 1.8169 1.0552 1.0552 0.6846 0.6846 0.4681 0.2893 0.2395
0.0838 0.2167 0.1061 0.1061 0.1910 0.1748 0.1658 0.1369 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763113.44623498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.62721801
PAW double counting = 245739.93975201 -244336.19717597
entropy T*S EENTRO = 0.18409672
eigenvalues EBANDS = -31411.48157541
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16921476 eV
energy without entropy = -1233.35331148 energy(sigma->0) = -1233.23058033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5897: real time 0.5896
SETDIJ: cpu time 0.1002: real time 0.1002
EDDAV: cpu time 188.1117: real time 188.1285
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5353: real time 1.5455
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 190.3885: real time 190.4154
eigenvalue-minimisations : 5608
total energy-change (2. order) :-0.5845930E-03 (-0.9327555E-03)
number of electron 1972.0000161 magnetization
augmentation part 721.8630248 magnetization
Broyden mixing:
rms(total) = 0.50259E-01 rms(broyden)= 0.50254E-01
rms(prec ) = 0.62158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.3524 1.8666 1.8666 1.0903 1.0903 0.7871 0.7871 0.4815 0.2967 0.2481
0.2372 0.0838 0.2010 0.1959 0.1061 0.1061 0.1738 0.1660 0.1446 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763122.56222642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.65250480
PAW double counting = 245849.68157276 -244445.93737621
entropy T*S EENTRO = 0.18342907
eigenvalues EBANDS = -31402.39240821
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16979935 eV
energy without entropy = -1233.35322842 energy(sigma->0) = -1233.23094238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5873: real time 0.5871
SETDIJ: cpu time 0.1030: real time 0.1030
EDDAV: cpu time 184.4189: real time 184.4173
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5480: real time 1.5574
MIXING: cpu time 0.0512: real time 0.0512
--------------------------------------------
LOOP: cpu time 186.7119: real time 186.7195
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.1764750E-02 (-0.5068889E-03)
number of electron 1972.0000161 magnetization
augmentation part 721.8742457 magnetization
Broyden mixing:
rms(total) = 0.30774E-01 rms(broyden)= 0.30768E-01
rms(prec ) = 0.38599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.2850 1.9030 1.9030 1.2102 1.2102 0.8521 0.8521 0.5078 0.4034 0.2875
0.2475 0.0838 0.2100 0.2100 0.1061 0.1061 0.1834 0.1736 0.1651 0.1446
0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763126.84285440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.60902347
PAW double counting = 245765.48012142 -244361.87837073
entropy T*S EENTRO = 0.18385851
eigenvalues EBANDS = -31397.92451772
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16803460 eV
energy without entropy = -1233.35189311 energy(sigma->0) = -1233.22932077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5905: real time 0.5904
SETDIJ: cpu time 0.1031: real time 0.1031
EDDAV: cpu time 189.1148: real time 189.1175
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5682: real time 1.5833
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 191.4351: real time 191.4527
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.1610368E-03 (-0.2333584E-03)
number of electron 1972.0000161 magnetization
augmentation part 721.8886674 magnetization
Broyden mixing:
rms(total) = 0.28895E-01 rms(broyden)= 0.28892E-01
rms(prec ) = 0.37606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6299
2.2001 1.8884 1.8884 1.3962 1.3962 0.8995 0.8995 0.5609 0.4396 0.2944
0.2679 0.0838 0.2237 0.2237 0.1061 0.1061 0.1370 0.1446 0.1846 0.1846
0.1667 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763133.08429021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.56449618
PAW double counting = 245648.68036147 -244245.21574958
entropy T*S EENTRO = 0.18364434
eigenvalues EBANDS = -31391.50104061
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16787357 eV
energy without entropy = -1233.35151790 energy(sigma->0) = -1233.22908835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5907: real time 0.5906
SETDIJ: cpu time 0.1033: real time 0.1033
EDDAV: cpu time 185.2208: real time 185.2295
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 1.5204: real time 1.5321
MIXING: cpu time 0.0549: real time 0.0549
--------------------------------------------
LOOP: cpu time 187.4947: real time 187.5151
eigenvalue-minimisations : 5464
total energy-change (2. order) : 0.5732048E-03 (-0.2044829E-03)
number of electron 1972.0000161 magnetization
augmentation part 721.9014975 magnetization
Broyden mixing:
rms(total) = 0.20926E-01 rms(broyden)= 0.20921E-01
rms(prec ) = 0.28134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.9940 1.9940 1.7582 1.7582 1.4050 0.9828 0.9828 0.6138 0.4200 0.4200
0.2886 0.0838 0.2392 0.2315 0.1061 0.1061 0.2029 0.1929 0.1370 0.1446
0.1725 0.1676 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763142.05971431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52518973
PAW double counting = 245517.81455902 -244114.48992665
entropy T*S EENTRO = 0.18353763
eigenvalues EBANDS = -31382.34565064
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16730036 eV
energy without entropy = -1233.35083799 energy(sigma->0) = -1233.22847957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5905: real time 0.5904
SETDIJ: cpu time 0.1046: real time 0.1045
EDDAV: cpu time 186.2571: real time 186.2686
DOS: cpu time 0.0080: real time 0.0080
CHARGE: cpu time 1.5393: real time 1.5466
MIXING: cpu time 0.0573: real time 0.0573
--------------------------------------------
LOOP: cpu time 188.5573: real time 188.5759
eigenvalue-minimisations : 5520
total energy-change (2. order) : 0.2983185E-03 (-0.1510504E-03)
number of electron 1972.0000161 magnetization
augmentation part 721.9069020 magnetization
Broyden mixing:
rms(total) = 0.18927E-01 rms(broyden)= 0.18924E-01
rms(prec ) = 0.25599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6379
2.2831 2.2831 1.7771 1.7771 1.1421 1.1421 0.8819 0.6306 0.4645 0.4645
0.2925 0.0838 0.2597 0.2432 0.1061 0.1061 0.2050 0.2050 0.1800 0.1789
0.1370 0.1446 0.1648 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763155.02325595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50980049
PAW double counting = 245405.69399879 -244002.46686204
entropy T*S EENTRO = 0.18360682
eigenvalues EBANDS = -31369.26899500
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16700204 eV
energy without entropy = -1233.35060886 energy(sigma->0) = -1233.22820432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.5912: real time 0.5911
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 191.5622: real time 191.5704
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.5697: real time 1.5775
MIXING: cpu time 0.0608: real time 0.0607
--------------------------------------------
LOOP: cpu time 193.8922: real time 193.9081
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.3082318E-03 (-0.8511523E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.9046762 magnetization
Broyden mixing:
rms(total) = 0.10586E-01 rms(broyden)= 0.10582E-01
rms(prec ) = 0.15467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6417
2.3996 2.3996 1.7804 1.7804 1.1397 1.1397 0.8434 0.6156 0.6156 0.4954
0.4050 0.2886 0.2532 0.0838 0.2213 0.2213 0.1061 0.1061 0.1904 0.1857
0.1705 0.1663 0.1370 0.1446 0.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763165.42803697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52392546
PAW double counting = 245368.67047810 -243965.45256854
entropy T*S EENTRO = 0.18352742
eigenvalues EBANDS = -31358.86872413
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16669381 eV
energy without entropy = -1233.35022123 energy(sigma->0) = -1233.22786962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.5890: real time 0.5889
SETDIJ: cpu time 0.1034: real time 0.1034
EDDAV: cpu time 186.3872: real time 186.4072
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5305: real time 1.5387
MIXING: cpu time 0.0618: real time 0.0618
--------------------------------------------
LOOP: cpu time 188.6750: real time 188.7032
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.2729473E-03 (-0.6486944E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.8982940 magnetization
Broyden mixing:
rms(total) = 0.12635E-01 rms(broyden)= 0.12633E-01
rms(prec ) = 0.17221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
3.0087 2.2879 1.7897 1.7897 1.1949 1.1949 0.9184 0.9184 0.7934 0.4577
0.4577 0.2894 0.2684 0.0838 0.2355 0.1061 0.1061 0.2170 0.2039 0.1902
0.1735 0.1688 0.1646 0.1370 0.1446 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763172.85303178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55301128
PAW double counting = 245371.68438373 -243968.42516683
entropy T*S EENTRO = 0.18340540
eigenvalues EBANDS = -31351.51427341
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16696676 eV
energy without entropy = -1233.35037215 energy(sigma->0) = -1233.22810189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.5920: real time 0.5919
SETDIJ: cpu time 0.1024: real time 0.1024
EDDAV: cpu time 184.9192: real time 184.9204
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5000: real time 1.5138
MIXING: cpu time 0.1041: real time 0.1040
--------------------------------------------
LOOP: cpu time 187.2211: real time 187.2366
eigenvalue-minimisations : 5456
total energy-change (2. order) :-0.8175403E-03 (-0.5259654E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.8850650 magnetization
Broyden mixing:
rms(total) = 0.92901E-02 rms(broyden)= 0.92887E-02
rms(prec ) = 0.12208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
3.2483 2.3043 1.7922 1.7922 1.2137 1.2137 1.1692 0.8087 0.8087 0.4483
0.4483 0.3487 0.2948 0.0838 0.2509 0.2354 0.1061 0.1061 0.2148 0.2026
0.1865 0.1755 0.1649 0.1649 0.1370 0.1446 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763185.50240556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.60997645
PAW double counting = 245386.44071671 -243983.09919929
entropy T*S EENTRO = 0.18334503
eigenvalues EBANDS = -31339.00492249
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16778430 eV
energy without entropy = -1233.35112933 energy(sigma->0) = -1233.22889931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.7250: real time 0.7248
SETDIJ: cpu time 0.1134: real time 0.1134
EDDAV: cpu time 186.4683: real time 186.4731
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5836: real time 1.5953
MIXING: cpu time 0.0696: real time 0.0696
--------------------------------------------
LOOP: cpu time 188.9635: real time 188.9797
eigenvalue-minimisations : 5464
total energy-change (2. order) :-0.5994323E-03 (-0.2456295E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.8810947 magnetization
Broyden mixing:
rms(total) = 0.74698E-02 rms(broyden)= 0.74690E-02
rms(prec ) = 0.95537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
3.6010 2.5040 1.7956 1.7956 1.5023 1.2151 1.2151 0.7663 0.7663 0.6948
0.4691 0.4691 0.2931 0.2655 0.0838 0.2420 0.1061 0.1061 0.2163 0.2163
0.1924 0.1881 0.1370 0.1734 0.1663 0.1627 0.1446 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763190.07318222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.62253759
PAW double counting = 245386.36235887 -243983.01803689
entropy T*S EENTRO = 0.18348769
eigenvalues EBANDS = -31334.45025362
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16838373 eV
energy without entropy = -1233.35187142 energy(sigma->0) = -1233.22954629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5954: real time 0.5953
SETDIJ: cpu time 0.1005: real time 0.1004
EDDAV: cpu time 162.8104: real time 162.8158
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5738: real time 1.5848
MIXING: cpu time 0.0721: real time 0.0721
--------------------------------------------
LOOP: cpu time 165.1558: real time 165.1719
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.1172209E-02 (-0.1774167E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.8819472 magnetization
Broyden mixing:
rms(total) = 0.77053E-02 rms(broyden)= 0.77046E-02
rms(prec ) = 0.98669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
3.9598 2.6141 1.8012 1.8012 1.6398 1.2321 1.2321 0.7961 0.7961 0.7347
0.4654 0.4654 0.2961 0.0838 0.2753 0.2579 0.1061 0.1061 0.2275 0.2221
0.1984 0.1946 0.1370 0.1758 0.1758 0.1648 0.1621 0.1446 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763195.16001577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.61821728
PAW double counting = 245372.74427132 -243969.44480746
entropy T*S EENTRO = 0.18342334
eigenvalues EBANDS = -31329.31534949
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.16955594 eV
energy without entropy = -1233.35297928 energy(sigma->0) = -1233.23069705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.5942: real time 0.5941
SETDIJ: cpu time 0.1000: real time 0.1000
EDDAV: cpu time 163.0505: real time 163.0657
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.4893: real time 1.5031
MIXING: cpu time 0.0840: real time 0.0839
--------------------------------------------
LOOP: cpu time 165.3217: real time 165.3505
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.7606205E-03 (-0.1067062E-04)
number of electron 1972.0000161 magnetization
augmentation part 721.8836887 magnetization
Broyden mixing:
rms(total) = 0.39477E-02 rms(broyden)= 0.39469E-02
rms(prec ) = 0.50820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7279
4.3358 2.6546 1.8095 1.8095 1.7214 1.2524 1.2524 0.8234 0.8234 0.7599
0.6222 0.4665 0.4665 0.2931 0.2735 0.0838 0.2451 0.1061 0.1061 0.2283
0.2148 0.2010 0.1876 0.1370 0.1758 0.1698 0.1659 0.1605 0.1446 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763198.10590815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.61196532
PAW double counting = 245366.42070279 -243963.16170476
entropy T*S EENTRO = 0.18348047
eigenvalues EBANDS = -31326.32355708
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17031656 eV
energy without entropy = -1233.35379703 energy(sigma->0) = -1233.23147672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.6323: real time 0.6322
SETDIJ: cpu time 0.1002: real time 0.1002
EDDAV: cpu time 156.9668: real time 156.9960
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.8761: real time 1.8819
MIXING: cpu time 0.0801: real time 0.0801
--------------------------------------------
LOOP: cpu time 159.6595: real time 159.6944
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.7195182E-03 (-0.7305295E-05)
number of electron 1972.0000161 magnetization
augmentation part 721.8861703 magnetization
Broyden mixing:
rms(total) = 0.44111E-02 rms(broyden)= 0.44108E-02
rms(prec ) = 0.54626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7788
5.3541 2.8161 1.8137 1.8137 1.9214 1.2569 1.2569 1.2628 0.8660 0.8660
0.7061 0.4665 0.4665 0.2953 0.0838 0.2753 0.2588 0.1061 0.1061 0.2336
0.2229 0.2098 0.2003 0.1874 0.1370 0.1747 0.1656 0.1686 0.1446 0.1600
0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763200.05744494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.60379586
PAW double counting = 245369.10176231 -243965.89049329
entropy T*S EENTRO = 0.18345377
eigenvalues EBANDS = -31324.31681464
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17103608 eV
energy without entropy = -1233.35448984 energy(sigma->0) = -1233.23218733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.5896: real time 0.5895
SETDIJ: cpu time 0.1004: real time 0.1004
EDDAV: cpu time 137.3244: real time 137.3443
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5597: real time 1.5613
MIXING: cpu time 0.0840: real time 0.0840
--------------------------------------------
LOOP: cpu time 139.6628: real time 139.6842
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.9605918E-03 (-0.8561121E-05)
number of electron 1972.0000161 magnetization
augmentation part 721.8883067 magnetization
Broyden mixing:
rms(total) = 0.21772E-02 rms(broyden)= 0.21768E-02
rms(prec ) = 0.27561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
5.6660 2.8626 2.0310 1.8141 1.8141 1.2953 1.2502 1.2502 0.8618 0.8618
0.6952 0.4668 0.4668 0.3392 0.2921 0.2921 0.0838 0.1061 0.1061 0.2501
0.2368 0.2141 0.2141 0.1959 0.1876 0.1370 0.1746 0.1684 0.1655 0.1446
0.1597 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763202.51136605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59519595
PAW double counting = 245383.31917822 -243980.15771351
entropy T*S EENTRO = 0.18346701
eigenvalues EBANDS = -31321.80546314
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17199667 eV
energy without entropy = -1233.35546368 energy(sigma->0) = -1233.23315234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.5959: real time 0.5958
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 135.9256: real time 135.9368
DOS: cpu time 0.0046: real time 0.0046
CHARGE: cpu time 2.1850: real time 2.1900
MIXING: cpu time 0.1020: real time 0.1020
--------------------------------------------
LOOP: cpu time 138.9146: real time 138.9306
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.2014737E-03 (-0.1948138E-05)
number of electron 1972.0000161 magnetization
augmentation part 721.8883490 magnetization
Broyden mixing:
rms(total) = 0.16625E-02 rms(broyden)= 0.16623E-02
rms(prec ) = 0.21260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
6.0989 2.9235 2.1860 1.7946 1.7946 1.5477 1.2245 1.2245 0.8277 0.8277
0.7896 0.7896 0.4678 0.4678 0.2959 0.2829 0.0838 0.2569 0.1061 0.1061
0.2398 0.2193 0.2193 0.1969 0.1969 0.1861 0.1370 0.1748 0.1656 0.1679
0.1597 0.1446 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763202.98578094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59633989
PAW double counting = 245389.87534783 -243986.71308333
entropy T*S EENTRO = 0.18347228
eigenvalues EBANDS = -31321.33319872
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17219814 eV
energy without entropy = -1233.35567043 energy(sigma->0) = -1233.23335557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.6234: real time 0.6233
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 128.6011: real time 128.6140
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.4599: real time 1.4637
MIXING: cpu time 0.0940: real time 0.0940
--------------------------------------------
LOOP: cpu time 130.8836: real time 130.9000
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.2799034E-03 (-0.1760811E-05)
number of electron 1972.0000161 magnetization
augmentation part 721.8882176 magnetization
Broyden mixing:
rms(total) = 0.19340E-02 rms(broyden)= 0.19338E-02
rms(prec ) = 0.25182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8163
6.5242 3.0289 2.3811 1.7844 1.7844 1.7407 1.2428 1.2428 0.8731 0.8731
0.8675 0.7845 0.4671 0.4671 0.2962 0.0838 0.2775 0.2662 0.2548 0.1061
0.1061 0.2323 0.2207 0.2067 0.1994 0.1869 0.1370 0.1446 0.1750 0.1471
0.1680 0.1658 0.1600 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763203.47179368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59742769
PAW double counting = 245394.28401268 -243991.12118511
entropy T*S EENTRO = 0.18346073
eigenvalues EBANDS = -31320.84910521
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17247805 eV
energy without entropy = -1233.35593878 energy(sigma->0) = -1233.23363162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.5781: real time 0.5779
SETDIJ: cpu time 0.1125: real time 0.1125
EDDAV: cpu time 129.3812: real time 129.4055
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5579: real time 1.5718
MIXING: cpu time 0.0938: real time 0.0938
--------------------------------------------
LOOP: cpu time 131.7275: real time 131.7655
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.1763734E-03 (-0.1378051E-05)
number of electron 1972.0000161 magnetization
augmentation part 721.8882126 magnetization
Broyden mixing:
rms(total) = 0.80812E-03 rms(broyden)= 0.80779E-03
rms(prec ) = 0.10014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
6.7774 3.1875 2.3819 1.7824 1.7824 1.8104 1.2438 1.2438 1.0231 0.8661
0.8661 0.7480 0.5132 0.4673 0.4673 0.2985 0.2882 0.0838 0.2653 0.1061
0.1061 0.2429 0.2288 0.2165 0.2092 0.1974 0.1875 0.1370 0.1747 0.1686
0.1655 0.1446 0.1600 0.1471 0.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763203.80493219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59791638
PAW double counting = 245396.14078155 -243992.97716899
entropy T*S EENTRO = 0.18348128
eigenvalues EBANDS = -31320.51743730
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17265442 eV
energy without entropy = -1233.35613570 energy(sigma->0) = -1233.23381485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.5982: real time 0.5981
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 116.5919: real time 116.6157
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5833: real time 1.5887
MIXING: cpu time 0.1018: real time 0.1018
--------------------------------------------
LOOP: cpu time 118.9791: real time 119.0081
eigenvalue-minimisations : 2816
total energy-change (2. order) :-0.7042865E-04 (-0.4534975E-06)
number of electron 1972.0000161 magnetization
augmentation part 721.8882167 magnetization
Broyden mixing:
rms(total) = 0.86622E-03 rms(broyden)= 0.86613E-03
rms(prec ) = 0.10807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
7.2474 3.5251 2.2409 2.2409 1.7862 1.7862 1.3730 1.2051 1.2051 0.8902
0.8902 0.7534 0.7534 0.4687 0.4687 0.2977 0.2873 0.0838 0.2674 0.2479
0.1061 0.1061 0.2323 0.2210 0.2123 0.2003 0.1914 0.1865 0.1370 0.1748
0.1683 0.1656 0.1598 0.1446 0.1471 0.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763203.91626385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59818146
PAW double counting = 245396.28549059 -243993.11714212
entropy T*S EENTRO = 0.18348694
eigenvalues EBANDS = -31320.41118271
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17272485 eV
energy without entropy = -1233.35621179 energy(sigma->0) = -1233.23388716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5998: real time 0.5996
SETDIJ: cpu time 0.1018: real time 0.1018
EDDAV: cpu time 125.8918: real time 125.9084
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5339: real time 1.5409
MIXING: cpu time 0.0961: real time 0.0961
--------------------------------------------
LOOP: cpu time 128.2274: real time 128.2508
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.8160208E-04 (-0.6617864E-06)
number of electron 1972.0000161 magnetization
augmentation part 721.8885831 magnetization
Broyden mixing:
rms(total) = 0.61311E-03 rms(broyden)= 0.61298E-03
rms(prec ) = 0.75252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8505
7.4228 3.6077 2.3073 2.3073 1.7892 1.7892 1.4301 1.2089 1.2089 0.8900
0.8900 0.7610 0.7610 0.4690 0.4690 0.2926 0.2926 0.2901 0.0838 0.2712
0.1061 0.1061 0.2457 0.2325 0.2143 0.2094 0.1370 0.1941 0.1887 0.1846
0.1748 0.1656 0.1682 0.1598 0.1446 0.1471 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763204.02166923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59742739
PAW double counting = 245393.51995867 -243990.34636966
entropy T*S EENTRO = 0.18349710
eigenvalues EBANDS = -31320.31035558
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17280645 eV
energy without entropy = -1233.35630355 energy(sigma->0) = -1233.23397215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.6495: real time 0.6493
SETDIJ: cpu time 0.1011: real time 0.1010
EDDAV: cpu time 106.7797: real time 106.7941
DOS: cpu time 0.0343: real time 0.0343
CHARGE: cpu time 2.3942: real time 2.4083
MIXING: cpu time 0.1626: real time 0.1626
--------------------------------------------
LOOP: cpu time 110.1220: real time 110.1503
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1925137E-04 (-0.1537758E-06)
number of electron 1972.0000161 magnetization
augmentation part 721.8887529 magnetization
Broyden mixing:
rms(total) = 0.36218E-03 rms(broyden)= 0.36212E-03
rms(prec ) = 0.43224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8584
7.5925 3.6428 2.5223 2.1866 1.7910 1.7910 1.5565 1.2187 1.2187 0.8923
0.8923 0.7898 0.7898 0.6891 0.4674 0.4674 0.3008 0.2906 0.0838 0.2724
0.1061 0.1061 0.2519 0.2412 0.2221 0.2221 0.2075 0.1983 0.1875 0.1370
0.1741 0.1741 0.1681 0.1655 0.1598 0.1446 0.1471 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763204.04910656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59685237
PAW double counting = 245391.89121344 -243988.71793805
entropy T*S EENTRO = 0.18348491
eigenvalues EBANDS = -31320.28203666
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17282570 eV
energy without entropy = -1233.35631061 energy(sigma->0) = -1233.23398734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.7061: real time 0.7058
SETDIJ: cpu time 0.1032: real time 0.1031
EDDAV: cpu time 106.0944: real time 106.1021
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.5855: real time 1.5921
MIXING: cpu time 0.1122: real time 0.1122
--------------------------------------------
LOOP: cpu time 108.6063: real time 108.6204
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1972023E-04 (-0.1138476E-06)
number of electron 1972.0000161 magnetization
augmentation part 721.8888932 magnetization
Broyden mixing:
rms(total) = 0.32400E-03 rms(broyden)= 0.32397E-03
rms(prec ) = 0.40237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8562
7.6721 3.6528 2.6672 2.1483 1.7906 1.7906 1.6676 1.2284 1.2284 0.9380
0.8853 0.8501 0.8501 0.7236 0.4678 0.4678 0.2994 0.2988 0.0838 0.2640
0.2640 0.2624 0.1061 0.1061 0.2294 0.2294 0.2124 0.2062 0.1962 0.1370
0.1872 0.1446 0.1751 0.1726 0.1656 0.1680 0.1598 0.1471 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763204.08152680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59622090
PAW double counting = 245390.45005491 -243987.27837060
entropy T*S EENTRO = 0.18348266
eigenvalues EBANDS = -31320.24741135
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17284542 eV
energy without entropy = -1233.35632808 energy(sigma->0) = -1233.23400631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.5954: real time 0.5953
SETDIJ: cpu time 0.1022: real time 0.1022
EDDAV: cpu time 93.2994: real time 93.3077
DOS: cpu time 0.0105: real time 0.0105
CHARGE: cpu time 2.1088: real time 2.1143
MIXING: cpu time 0.1785: real time 0.1784
--------------------------------------------
LOOP: cpu time 96.2954: real time 96.3091
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1245103E-04 (-0.7412293E-07)
number of electron 1972.0000161 magnetization
augmentation part 721.8889762 magnetization
Broyden mixing:
rms(total) = 0.21240E-03 rms(broyden)= 0.21237E-03
rms(prec ) = 0.26422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8610
7.7191 3.7205 2.7197 2.1607 1.7870 1.7870 1.7879 1.2239 1.2239 1.0794
0.8691 0.8691 0.8089 0.7085 0.7085 0.4684 0.4684 0.3019 0.0838 0.2892
0.2788 0.2613 0.1061 0.1061 0.2406 0.2325 0.2139 0.2139 0.1991 0.1991
0.1370 0.1873 0.1446 0.1747 0.1719 0.1656 0.1680 0.1598 0.1471 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763204.09778215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59578210
PAW double counting = 245389.10888227 -243985.93839147
entropy T*S EENTRO = 0.18348816
eigenvalues EBANDS = -31320.22954162
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17285787 eV
energy without entropy = -1233.35634603 energy(sigma->0) = -1233.23402059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.7189: real time 0.7187
SETDIJ: cpu time 0.1119: real time 0.1119
EDDAV: cpu time 71.3566: real time 71.3476
DOS: cpu time 0.0042: real time 0.0042
--------------------------------------------
LOOP: cpu time 72.1924: real time 72.1832
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.9363634E-05 (-0.6790116E-07)
number of electron 1972.0000161 magnetization
augmentation part 721.8889762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511704.77935610
-Hartree energ DENC = -763204.11526607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59607230
PAW double counting = 245389.01597092 -243985.84425173
entropy T*S EENTRO = 0.18348435
eigenvalues EBANDS = -31320.21358186
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17286724 eV
energy without entropy = -1233.35635159 energy(sigma->0) = -1233.23402869
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
1 -75.4763 2 -75.5398 3 -75.5491 4 -75.8285 5 -75.4775
6 -75.5392 7 -75.5550 8 -75.8226 9 -75.4754 10 -75.5406
11 -75.5527 12 -75.8267 13 -75.4765 14 -75.5394 15 -75.5522
16 -75.8278 17 -75.5431 18 -75.8495 19 -75.6333 20 -75.7895
21 -76.0572 22 -75.9782 23 -75.9940 24 -75.9475 25 -75.5481
26 -75.8496 27 -75.6331 28 -75.7754 29 -76.0544 30 -75.9667
31 -75.9959 32 -75.9469 33 -75.5455 34 -75.8523 35 -75.6329
36 -75.7842 37 -76.0552 38 -75.9691 39 -75.9947 40 -75.9434
41 -75.5456 42 -75.8474 43 -75.6376 44 -75.7775 45 -76.0556
46 -75.9666 47 -75.9962 48 -75.9484 49 -75.9958 50 -75.9670
51 -75.9590 52 -75.9333 53 -75.9002 54 -75.8930 55 -75.8963
56 -75.9992 57 -75.9926 58 -75.9662 59 -75.9551 60 -75.9318
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-----------------------------------------------------------------------------------------------
0.170E+00 0.943E+01 0.675E+02 0.171E-12 0.274E-11 -.455E-11 -.180E+00 -.949E+01 -.675E+02 -.804E-03 -.264E-02 0.949E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36402 5.43053 5.05476 0.008256 0.138901 0.873608
0.00072 7.66785 5.54213 -0.059942 -0.648539 1.012978
1.36402 1.16997 5.63960 0.008796 0.084135 0.917630
0.00072 3.40729 6.12697 -0.007686 -0.064666 -0.002450
4.09062 5.43053 5.05476 -0.021140 0.128034 0.899801
2.72732 7.66785 5.54213 -0.078466 -0.655095 1.042029
4.09062 1.16997 5.63960 0.012705 0.067158 0.925594
2.72732 3.40729 6.12697 -0.031264 -0.040142 -0.032238
6.81722 5.43053 5.05476 -0.028155 0.143029 0.868925
5.45392 7.66785 5.54213 -0.003943 -0.647697 1.041431
6.81722 1.16997 5.63960 -0.001923 0.087359 0.922528
5.45392 3.40729 6.12697 0.001279 -0.063422 -0.017203
9.54382 5.43053 5.05476 -0.023576 0.153318 0.892796
8.18052 7.66785 5.54213 -0.027959 -0.672844 1.014997
9.54382 1.16997 5.63960 0.014919 0.074522 0.919429
8.18052 3.40729 6.12697 -0.013675 -0.054965 0.003627
0.00072 14.27277 6.22444 -0.027590 0.245861 0.901731
9.54382 16.51009 6.71181 0.023703 -0.036517 0.101076
0.00072 10.01221 6.80929 -0.029709 0.057427 0.418474
9.54382 12.24954 7.29666 -0.036384 -0.162644 0.090229
0.00072 5.75166 7.39413 -0.023739 0.529894 -0.782856
9.54382 7.98898 7.88150 0.031238 -0.001150 -0.391795
0.00072 1.49110 7.97898 0.002820 -0.155708 -0.649979
9.54382 3.72842 8.46635 -0.011025 -0.044589 -0.278555
2.72732 14.27277 6.22444 -0.022345 0.235779 0.903782
1.36402 16.51009 6.71181 0.025699 0.007508 0.101389
2.72732 10.01221 6.80929 0.012242 0.106472 0.396550
1.36402 12.24954 7.29666 -0.018059 -0.199501 0.116069
2.72732 5.75166 7.39413 -0.026608 0.534836 -0.753940
1.36402 7.98898 7.88150 0.016425 0.023770 -0.430726
2.72732 1.49110 7.97898 0.021817 -0.168121 -0.654683
1.36402 3.72842 8.46635 -0.014907 -0.036349 -0.245107
5.45392 14.27277 6.22444 -0.025591 0.239891 0.914260
4.09062 16.51009 6.71181 0.029592 0.002358 0.083943
5.45392 10.01221 6.80929 -0.032242 0.085353 0.407577
4.09062 12.24954 7.29666 -0.030098 -0.174748 0.114539
5.45392 5.75166 7.39413 -0.033764 0.543077 -0.759258
4.09062 7.98898 7.88150 0.018221 -0.034418 -0.563053
5.45392 1.49110 7.97898 -0.003073 -0.170530 -0.658483
4.09062 3.72842 8.46635 -0.020062 -0.032076 -0.261906
8.18052 14.27277 6.22444 -0.020843 0.240351 0.905440
6.81722 16.51009 6.71181 0.029864 -0.017428 0.087292
8.18052 10.01221 6.80929 -0.002669 0.087436 0.410779
6.81722 12.24954 7.29666 -0.035639 -0.192905 0.110654
8.18052 5.75166 7.39413 -0.044482 0.522789 -0.766556
6.81722 7.98898 7.88150 0.007783 0.029152 -0.437168
8.18052 1.49110 7.97898 0.012495 -0.161529 -0.667030
6.81722 3.72842 8.46635 -0.019352 -0.040735 -0.259500
9.54382 14.59390 8.56382 0.011612 -0.010843 -0.632778
8.18052 16.83122 9.05119 -0.015607 0.015030 -0.532416
9.54382 10.33334 9.14866 0.011770 -0.056260 -0.608100
8.18052 12.57066 9.63603 0.029610 -0.033154 -0.699912
9.54382 6.07278 9.73351 0.039524 -0.015096 -0.248061
8.18052 8.31010 10.22092 0.072759 0.058104 -0.158672
9.54382 1.81222 10.31832 0.011952 -0.074938 -0.357059
8.18052 4.04954 10.80572 0.007140 0.220844 0.276428
1.36402 14.59390 8.56382 0.006812 -0.012179 -0.617989
0.00072 16.83122 9.05119 -0.014706 0.028567 -0.532592
1.36402 10.33334 9.14866 -0.061155 -0.043281 -0.638296
0.00072 12.57066 9.63603 -0.016170 -0.022244 -0.695243
1.36402 6.07278 9.73351 0.008627 -0.040819 -0.262296
0.00072 8.31010 10.22092 -0.041956 0.081527 -0.092636
1.36402 1.81222 10.31832 0.033057 -0.041054 -0.344778
0.00072 4.04954 10.80572 -0.023306 0.259262 0.292952
4.09062 14.59390 8.56382 0.009733 -0.001561 -0.602589
2.72732 16.83122 9.05119 -0.026448 0.020569 -0.548840
4.09062 10.33334 9.14866 0.009835 0.034491 -0.681131
2.72732 12.57066 9.63603 0.003651 -0.035052 -0.703010
4.09062 6.07278 9.73351 0.020752 -0.051319 -0.280147
2.72732 8.31010 10.22092 -0.164944 0.021173 -0.201587
4.09062 1.81222 10.31832 0.010578 -0.076334 -0.326368
2.72732 4.04954 10.80572 -0.027362 0.257527 0.291458
6.81722 14.59390 8.56382 -0.010421 -0.027063 -0.614365
5.45392 16.83122 9.05119 -0.016601 0.027774 -0.549792
6.81722 10.33334 9.14866 0.069211 -0.065278 -0.639239
5.45392 12.57066 9.63603 0.001390 -0.019681 -0.712338
6.81722 6.07278 9.73351 0.040935 -0.036187 -0.260846
5.45392 8.31010 10.22092 0.104003 0.055939 -0.155630
6.81722 1.81222 10.31832 0.023803 -0.072693 -0.330518
5.45392 4.04954 10.80572 0.000153 0.278530 0.248614
8.18052 14.91503 10.90322 -0.000308 0.010905 0.132354
6.81722 17.15235 11.39052 -0.021273 0.091852 0.206304
8.18052 10.65447 11.48802 -0.016999 -0.202056 0.151684
6.81722 12.89179 11.97542 0.022865 0.342173 0.117006
8.18052 6.39391 12.07292 -0.047352 -0.173240 0.076786
6.80362 8.62793 12.55981 -0.095447 0.024132 0.047522
8.18421 2.15835 12.62219 -0.005892 -0.010742 0.003870
6.81918 4.34566 13.13158 0.012609 -0.012501 0.016105
0.00072 14.91503 10.90322 0.017423 -0.020281 0.127892
9.54382 17.15235 11.39052 -0.009357 0.098879 0.211583
0.00072 10.65447 11.48802 0.134172 -0.180759 0.178870
9.54382 12.89179 11.97542 0.027182 0.251302 0.232829
0.00072 6.39391 12.07292 0.127185 -0.154381 0.103801
9.54750 8.63991 12.56499 -0.043534 0.096673 0.163697
-0.00089 2.16011 12.62490 -0.009220 0.009849 0.006872
9.54166 4.35639 13.14173 -0.004130 -0.033806 0.028872
2.72732 14.91503 10.90322 -0.009485 0.041431 0.117825
1.36402 17.15235 11.39052 -0.024257 0.072059 0.187781
2.72732 10.65447 11.48802 0.047159 -0.115310 0.100292
1.36402 12.89179 11.97542 0.038969 0.347083 0.180653
2.72732 6.39391 12.07292 0.032900 -0.242246 0.015056
1.38604 8.63171 12.56770 0.040508 0.008024 -0.049252
2.72782 2.16343 12.62681 -0.002172 -0.005416 0.005267
1.35949 4.35354 13.14055 -0.003892 -0.017669 0.018294
5.45392 14.91503 10.90322 0.005826 -0.020440 0.126365
4.09062 17.15235 11.39052 -0.028301 0.099969 0.186396
5.45392 10.65447 11.48802 0.031818 -0.191516 0.119530
4.09062 12.89179 11.97542 -0.017307 0.239283 0.246364
5.45392 6.39391 12.07292 -0.031980 -0.267958 0.086194
4.07817 8.62184 12.46121 0.065862 -0.037491 0.078888
5.45305 2.15891 12.62449 -0.000746 -0.004008 0.001143
4.09109 4.35821 13.13747 -0.007876 -0.002456 0.000749
6.82823 15.27101 13.22209 0.003141 -0.007946 0.006641
6.82340 0.12083 13.64875 0.001293 -0.015906 -0.003686
6.82965 10.98793 13.76350 -0.020220 0.004318 0.000565
5.45696 13.19239 14.16140 0.014507 -0.003812 -0.011243
6.84449 6.76148 14.27200 0.045799 -0.009603 -0.020482
5.44496 8.95848 14.86620 0.219073 0.088143 0.523626
6.82031 2.39724 14.82929 0.006198 -0.016577 -0.002515
9.55727 15.26436 13.21546 -0.010157 0.000838 -0.003174
9.54715 0.11852 13.65073 0.000927 -0.008353 -0.011091
9.54733 10.94389 13.80092 -0.024523 0.162493 -0.007484
8.18601 13.20164 14.16530 0.018899 -0.004543 0.029418
9.55736 6.83659 14.28747 -0.048131 -0.214070 0.001742
8.17285 8.97042 14.87862 -0.147376 -0.030267 -0.152601
9.55856 2.39566 14.83079 -0.006160 0.007693 0.000455
1.37795 15.27041 13.22162 -0.014341 -0.017640 0.005331
1.36663 0.12089 13.64802 0.010717 -0.002092 -0.011673
1.36823 10.98446 13.77022 0.018778 -0.018819 -0.015947
-0.00381 13.20535 14.16562 0.000395 -0.030464 0.007386
1.37742 6.79221 14.28391 -0.083329 -0.015193 -0.034133
-0.00413 8.97946 14.85840 -0.044042 -0.082771 -0.229326
1.36653 2.39680 14.83057 0.027198 -0.019585 -0.009500
4.10614 15.26642 13.21732 -0.012917 -0.010501 0.006018
4.09419 0.12027 13.65089 0.003577 0.001155 -0.003428
4.09646 10.94161 13.77916 -0.002651 -0.186596 -0.032034
2.72897 13.20415 14.16188 -0.013303 -0.027423 -0.019854
4.07674 6.82676 14.28429 0.012467 0.113678 -0.057706
2.72040 9.01872 14.97415 -0.188775 -0.018739 0.278821
4.11069 2.39584 14.83077 -0.009238 -0.004490 0.000901
2.17508 9.31708 16.59668 -0.080028 -0.169444 -0.310560
6.10185 9.17099 16.47094 0.487104 -0.021217 -0.020955
-----------------------------------------------------------------------------------
total drift: -0.010042 -0.063132 0.092782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1233.1728672374 eV
energy without entropy= -1233.3563515857 energy(sigma->0) = -1233.23402869
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.2117: real time 1.2108
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8134.1520: real time 8137.1269
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 11.629
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 5.417 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 0.231 5.976 5.417 11.624
12 0.248 6.025 5.364 11.637
13 0.229 5.973 5.427 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 11.637
21 0.246 6.062 5.354 11.662
22 0.247 6.062 5.361 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 5.417 11.624
26 0.248 6.027 5.359 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 5.417 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 5.362 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 6.027 5.360 11.634
43 0.236 6.003 5.389 11.628
44 0.248 6.028 5.362 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 5.366 11.673
50 0.246 6.064 5.371 11.680
51 0.247 6.062 5.366 11.676
52 0.247 6.063 5.374 11.684
53 0.249 6.064 5.372 11.685
54 0.248 6.064 5.372 11.684
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 6.063 5.371 11.681
59 0.247 6.062 5.367 11.676
60 0.247 6.063 5.374 11.684
61 0.249 6.064 5.372 11.685
62 0.248 6.064 5.370 11.682
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 5.367 11.676
68 0.247 6.063 5.373 11.683
69 0.249 6.064 5.372 11.685
70 0.251 6.069 5.373 11.692
71 0.250 6.066 5.379 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 5.367 11.676
76 0.247 6.063 5.373 11.683
77 0.249 6.064 5.372 11.685
78 0.250 6.069 5.372 11.691
79 0.250 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 5.372 11.693
83 0.247 6.068 5.374 11.689
84 0.256 6.073 5.376 11.705
85 0.252 6.070 5.374 11.697
86 0.251 6.073 5.367 11.690
87 0.259 6.077 5.375 11.711
88 0.245 6.035 5.381 11.660
89 0.246 6.065 5.374 11.685
90 0.252 6.069 5.372 11.692
91 0.247 6.067 5.375 11.689
92 0.254 6.071 5.374 11.700
93 0.251 6.069 5.374 11.694
94 0.253 6.073 5.374 11.701
95 0.259 6.077 5.375 11.711
96 0.241 6.031 5.380 11.652
97 0.246 6.065 5.374 11.685
98 0.251 6.069 5.371 11.692
99 0.249 6.070 5.377 11.696
100 0.256 6.073 5.375 11.704
101 0.254 6.073 5.374 11.701
102 0.250 6.071 5.369 11.690
103 0.258 6.077 5.375 11.709
104 0.243 6.033 5.379 11.654
105 0.246 6.065 5.374 11.686
106 0.251 6.070 5.371 11.692
107 0.248 6.069 5.377 11.695
108 0.255 6.072 5.374 11.701
109 0.253 6.071 5.374 11.698
110 0.257 6.075 5.391 11.723
111 0.259 6.078 5.376 11.712
112 0.241 6.031 5.380 11.653
113 0.251 6.033 5.374 11.658
114 0.245 6.018 5.398 11.661
115 0.250 6.033 5.387 11.670
116 0.243 5.991 5.431 11.665
117 0.238 5.991 5.433 11.662
118 0.278 6.095 5.328 11.702
119 0.235 5.934 5.494 11.664
120 0.252 6.034 5.376 11.661
121 0.244 6.018 5.399 11.661
122 0.253 6.034 5.373 11.660
123 0.243 5.991 5.431 11.665
124 0.249 5.998 5.412 11.659
125 0.222 5.977 5.439 11.638
126 0.235 5.934 5.495 11.665
127 0.251 6.033 5.373 11.658
128 0.244 6.018 5.399 11.661
129 0.250 6.034 5.384 11.668
130 0.243 5.991 5.431 11.664
131 0.239 5.993 5.426 11.658
132 0.227 5.979 5.446 11.651
133 0.235 5.934 5.495 11.664
134 0.251 6.033 5.375 11.659
135 0.244 6.017 5.399 11.660
136 0.248 6.036 5.377 11.661
137 0.242 5.991 5.431 11.664
138 0.239 5.995 5.424 11.657
139 0.275 6.087 5.321 11.683
140 0.236 5.934 5.493 11.663
141 1.306 2.692 0.010 4.008
142 1.304 2.694 0.010 4.008
--------------------------------------------------
tot 36.99 850.63 753.78 1641.41
total amount of memory used by VASP MPI-rank0 859257. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43534. 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): 8548.564
User time (sec): 7338.791
System time (sec): 1209.774
Elapsed time (sec): 8553.803
Maximum memory used (kb): 1370884.
Average memory used (kb): 0.
Minor page faults: 1327688
Major page faults: 0
Voluntary context switches: 96109