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 07:22:56
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 0.706 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 0.706 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 0.706 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 0.706 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 0.841 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 0.452- 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 86 2.71 78 2.73
62 2.73 22 2.73 46 2.73 94 2.74
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 0.841 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 0.452- 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 2.73 102 2.73 94 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 0.841 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 0.452- 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 2.66 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 102 2.71
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 0.841 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 0.452- 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- 107 2.66 109 2.66 77 2.66 69 2.66 67 2.66 75 2.66 110 2.67 86 2.71
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 0.569- 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- 86 2.66 54 2.66 52 2.66 84 2.66 92 2.66 94 2.67 115 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 2.62 105 2.66 81 2.66 83 2.66 107 2.66 113 2.68
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 86 2.66 54 2.66 56 2.66 96 2.68 94 2.68 88 2.68
93 2.73 109 2.73 53 2.73 77 2.73
86 0.687 0.497 0.627- 117 2.54 115 2.65 83 2.66 85 2.66 107 2.66 109 2.66 118 2.69 125 2.70
54 2.71 78 2.71 94 2.73 110 2.74
87 0.766 0.124 0.631- 119 2.60 126 2.61 56 2.62 88 2.63 96 2.63 114 2.66 121 2.66 82 2.67
55 2.70 79 2.70 95 2.72 111 2.73
88 0.656 0.250 0.657- 119 2.58 87 2.63 111 2.63 85 2.68 109 2.68 117 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 0.569- 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 2.67 129 2.69 122 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 2.60 122 2.66 81 2.66 89 2.66 91 2.66 83 2.66 120 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 2.64 62 2.66 64 2.66 94 2.67 102 2.67 104 2.67 96 2.68
85 2.73 101 2.73 61 2.73 53 2.73
94 0.938 0.498 0.629- 124 2.49 122 2.62 125 2.64 132 2.64 91 2.66 83 2.67 93 2.67 85 2.68
86 2.73 102 2.74 62 2.74 54 2.74
95 0.015 0.124 0.631- 126 2.60 133 2.61 64 2.62 104 2.63 96 2.63 121 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 2.63 95 2.63 85 2.68 93 2.68 124 2.72 56 2.72 64 2.72
88 2.72 104 2.72
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 0.569- 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 2.65 70 2.66 68 2.66 100 2.66 108 2.66 136 2.68 129 2.68
67 2.73 59 2.73 91 2.73 107 2.73
100 0.218 0.742 0.599- 137 2.59 130 2.60 129 2.64 89 2.66 97 2.66 99 2.66 91 2.66 127 2.68
92 2.73 108 2.73 68 2.73 60 2.73
101 0.296 0.368 0.604- 138 2.62 131 2.63 110 2.64 102 2.66 70 2.66 72 2.66 112 2.67 104 2.68
93 2.73 109 2.73 69 2.73 61 2.73
102 0.189 0.497 0.628- 131 2.52 129 2.63 99 2.65 101 2.66 91 2.67 93 2.67 132 2.69 110 2.69
70 2.71 62 2.73 94 2.74 139 2.81
103 0.266 0.125 0.631- 133 2.60 140 2.61 72 2.62 112 2.63 104 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 2.58 103 2.63 95 2.63 93 2.67 101 2.68 131 2.71 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 0.569- 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 2.65 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 2.64 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 2.63 110 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 0.624- 138 2.55 99 2.63 101 2.64 107 2.65 109 2.65 70 2.66 136 2.66 78 2.67
102 2.69 86 2.74 118 2.76 139 2.90
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 2.67 138 2.70 80 2.72 72 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 2.68 81 2.71 105 2.72
134 2.72 120 2.73
114 0.626 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 0.632 0.688- 84 2.62 116 2.63 123 2.64 86 2.65 125 2.66 83 2.67 118 2.67 107 2.68
122 2.72 136 2.74
116 0.595 0.760 0.708- 84 2.59 108 2.60 115 2.63 136 2.65 134 2.65 113 2.66 123 2.73 137 2.73
117 0.676 0.390 0.713- 86 2.54 85 2.60 109 2.63 118 2.64 125 2.64 88 2.68 124 2.72 138 2.77
118 0.566 0.515 0.742- 142 1.74 138 2.62 117 2.64 136 2.66 115 2.67 86 2.69 125 2.74 110 2.76
139 2.77
119 0.643 0.138 0.741- 114 2.56 88 2.58 87 2.60 111 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 0.682- 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 0.631 0.690- 132 2.60 125 2.61 94 2.62 130 2.65 123 2.65 92 2.66 91 2.70 83 2.70
115 2.72 129 2.73
123 0.846 0.761 0.708- 92 2.60 84 2.60 115 2.64 113 2.65 120 2.65 122 2.65 130 2.72 116 2.73
124 0.926 0.393 0.714- 94 2.49 132 2.59 125 2.59 93 2.63 85 2.64 117 2.72 96 2.72 131 2.72
125 0.817 0.516 0.741- 124 2.59 122 2.61 94 2.64 117 2.64 115 2.66 132 2.68 86 2.70 118 2.74
126 0.894 0.138 0.741- 121 2.56 96 2.59 95 2.60 87 2.61 133 2.72 119 2.74
127 0.236 0.879 0.661- 98 2.63 135 2.63 137 2.64 128 2.64 130 2.66 100 2.68 97 2.71 89 2.72
120 2.73 134 2.73
128 0.126 0.007 0.682- 133 2.57 120 2.64 127 2.64 98 2.66 103 2.66 95 2.66 90 2.66 121 2.73
135 2.73
129 0.205 0.632 0.689- 102 2.63 100 2.64 137 2.64 132 2.65 139 2.66 130 2.66 99 2.68 91 2.69
136 2.71 122 2.73
130 0.095 0.761 0.708- 92 2.60 100 2.60 120 2.64 122 2.65 127 2.66 129 2.66 123 2.72 137 2.73
131 0.175 0.392 0.714- 102 2.52 101 2.63 132 2.64 93 2.64 139 2.68 138 2.70 104 2.71 124 2.72
132 0.063 0.517 0.741- 124 2.59 122 2.60 131 2.64 94 2.64 129 2.65 125 2.68 102 2.69 139 2.73
133 0.143 0.138 0.741- 128 2.57 104 2.58 103 2.60 95 2.61 126 2.72 140 2.74
134 0.486 0.879 0.661- 106 2.63 114 2.63 135 2.64 116 2.65 137 2.66 108 2.68 105 2.70 97 2.72
113 2.72 127 2.73
135 0.376 0.007 0.682- 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 0.631 0.689- 108 2.64 116 2.65 137 2.66 118 2.66 110 2.66 99 2.68 107 2.68 139 2.69
129 2.71 115 2.74
137 0.345 0.760 0.708- 108 2.59 100 2.59 127 2.64 129 2.64 134 2.66 136 2.66 130 2.73 116 2.73
138 0.423 0.392 0.714- 110 2.55 101 2.62 118 2.62 109 2.63 112 2.70 131 2.70 139 2.71 117 2.77
139 0.313 0.519 0.750- 141 1.76 129 2.66 131 2.68 136 2.69 138 2.71 132 2.73 118 2.77 102 2.81
110 2.90
140 0.394 0.138 0.741- 135 2.56 112 2.59 111 2.59 103 2.61 119 2.71 133 2.74
141 0.302 0.533 0.837- 139 1.76
142 0.586 0.531 0.828- 118 1.74
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)
0.164150650 0.312783390 0.252677650
0.055257280 0.441636410 0.277046150
0.133478610 0.067407010 0.281919650
0.024585230 0.196260030 0.306288150
0.414150650 0.312783390 0.252677650
0.305257280 0.441636410 0.277046150
0.383478610 0.067407010 0.281919650
0.274585230 0.196260030 0.306288150
0.664150650 0.312783390 0.252677650
0.555257280 0.441636410 0.277046150
0.633478610 0.067407010 0.281919650
0.524585230 0.196260030 0.306288150
0.914150650 0.312783390 0.252677650
0.805257280 0.441636410 0.277046150
0.883478610 0.067407010 0.281919650
0.774585230 0.196260030 0.306288150
0.102806560 0.822030630 0.311161650
0.993913180 0.950883650 0.335530150
0.072134510 0.576654250 0.340404150
0.963241140 0.705507270 0.364772650
0.041462460 0.331277870 0.369646150
0.932569090 0.460130890 0.394014650
0.010790420 0.085901490 0.398888650
0.901897040 0.214754510 0.423257150
0.352806560 0.822030630 0.311161650
0.243913180 0.950883650 0.335530150
0.322134510 0.576654250 0.340404150
0.213241140 0.705507270 0.364772650
0.291462460 0.331277870 0.369646150
0.182569090 0.460130890 0.394014650
0.260790420 0.085901490 0.398888650
0.151897040 0.214754510 0.423257150
0.602806560 0.822030630 0.311161650
0.493913180 0.950883650 0.335530150
0.572134510 0.576654250 0.340404150
0.463241140 0.705507270 0.364772650
0.541462460 0.331277870 0.369646150
0.432569090 0.460130890 0.394014650
0.510790420 0.085901490 0.398888650
0.401897040 0.214754510 0.423257150
0.852806560 0.822030630 0.311161650
0.743913180 0.950883650 0.335530150
0.822134510 0.576654250 0.340404150
0.713241140 0.705507270 0.364772650
0.791462460 0.331277870 0.369646150
0.682569090 0.460130890 0.394014650
0.760790420 0.085901490 0.398888650
0.651897040 0.214754510 0.423257150
0.980118370 0.840525110 0.428130650
0.871225000 0.969378130 0.452499150
0.949446320 0.595148730 0.457372650
0.840552950 0.724001750 0.481741150
0.918774270 0.349772360 0.486615150
0.809880900 0.478625370 0.510985650
0.888102230 0.104395980 0.515855650
0.779208850 0.233248990 0.540225650
0.230118370 0.840525110 0.428130650
0.121225000 0.969378130 0.452499150
0.199446320 0.595148730 0.457372650
0.090552950 0.724001750 0.481741150
0.168774270 0.349772360 0.486615150
0.059880900 0.478625370 0.510985650
0.138102230 0.104395980 0.515855650
0.029208850 0.233248990 0.540225650
0.480118370 0.840525110 0.428130650
0.371225000 0.969378130 0.452499150
0.449446320 0.595148730 0.457372650
0.340552950 0.724001750 0.481741150
0.418774270 0.349772360 0.486615150
0.309880900 0.478625370 0.510985650
0.388102230 0.104395980 0.515855650
0.279208850 0.233248990 0.540225650
0.730118370 0.840525110 0.428130650
0.621225000 0.969378130 0.452499150
0.699446320 0.595148730 0.457372650
0.590552950 0.724001750 0.481741150
0.668774270 0.349772360 0.486615150
0.559880900 0.478625370 0.510985650
0.638102230 0.104395980 0.515855650
0.529208850 0.233248990 0.540225650
0.857430180 0.859019600 0.545100650
0.748536810 0.987872610 0.569465650
0.826758130 0.613643220 0.574340650
0.717864760 0.742496230 0.598710650
0.796086080 0.368266840 0.603585650
0.687237720 0.496985600 0.627065130
0.765829600 0.124370620 0.631051540
0.656421300 0.250315910 0.656564480
0.107430180 0.859019600 0.545100650
0.998536810 0.987872610 0.569465650
0.076758130 0.613643220 0.574340650
0.967864760 0.742496230 0.598710650
0.046086080 0.368266840 0.603585650
0.937500090 0.497597300 0.628839060
0.015495090 0.124367400 0.631169860
0.906273680 0.250748230 0.657082360
0.357430180 0.859019600 0.545100650
0.248536810 0.987872610 0.569465650
0.326758130 0.613643220 0.574340650
0.217864760 0.742496230 0.598710650
0.296086080 0.368266840 0.603585650
0.188755510 0.497213970 0.627743590
0.265629930 0.124557750 0.631225660
0.156119800 0.250757410 0.657011390
0.607430180 0.859019600 0.545100650
0.498536810 0.987872610 0.569465650
0.576758130 0.613643220 0.574340650
0.467864760 0.742496230 0.598710650
0.546086080 0.368266840 0.603585650
0.435660680 0.496661080 0.624394920
0.515539470 0.124338590 0.631131410
0.406436800 0.250865550 0.656818760
0.736114320 0.879417150 0.661020340
0.626463700 0.006959850 0.682397600
0.705138230 0.632326010 0.688275710
0.595382820 0.759781460 0.708006490
0.676349810 0.390077800 0.713493190
0.566006290 0.515433330 0.742223080
0.642689110 0.138107950 0.741405940
0.986175080 0.879108780 0.660730250
0.876244930 0.006834440 0.682468080
0.954454740 0.631066950 0.689795380
0.845696850 0.760513390 0.708312160
0.925635980 0.392890100 0.714218500
0.817229830 0.516488920 0.741354130
0.893500530 0.137913040 0.741459340
0.236259070 0.879395670 0.660995100
0.126150310 0.006959460 0.682385210
0.205217810 0.631520250 0.689015660
0.094827980 0.760672340 0.708309280
0.175339850 0.392011640 0.714294010
0.062936490 0.516957900 0.741372250
0.142841960 0.138125160 0.741446050
0.486410580 0.879342450 0.660848010
0.376261570 0.006866770 0.682469870
0.453924750 0.631052020 0.688517210
0.345117390 0.760472030 0.707990840
0.422808910 0.391776580 0.713822070
0.312786200 0.519240250 0.750448100
0.394021980 0.137892860 0.741461010
0.302429460 0.532873380 0.837182530
0.586317570 0.531034280 0.827690750
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)
0.16415065 0.31278339 0.25267765
0.05525728 0.44163641 0.27704615
0.13347861 0.06740701 0.28191965
0.02458523 0.19626003 0.30628815
0.41415065 0.31278339 0.25267765
0.30525728 0.44163641 0.27704615
0.38347861 0.06740701 0.28191965
0.27458523 0.19626003 0.30628815
0.66415065 0.31278339 0.25267765
0.55525728 0.44163641 0.27704615
0.63347861 0.06740701 0.28191965
0.52458523 0.19626003 0.30628815
0.91415065 0.31278339 0.25267765
0.80525728 0.44163641 0.27704615
0.88347861 0.06740701 0.28191965
0.77458523 0.19626003 0.30628815
0.10280656 0.82203063 0.31116165
0.99391318 0.95088365 0.33553015
0.07213451 0.57665425 0.34040415
0.96324114 0.70550727 0.36477265
0.04146246 0.33127787 0.36964615
0.93256909 0.46013089 0.39401465
0.01079042 0.08590149 0.39888865
0.90189704 0.21475451 0.42325715
0.35280656 0.82203063 0.31116165
0.24391318 0.95088365 0.33553015
0.32213451 0.57665425 0.34040415
0.21324114 0.70550727 0.36477265
0.29146246 0.33127787 0.36964615
0.18256909 0.46013089 0.39401465
0.26079042 0.08590149 0.39888865
0.15189704 0.21475451 0.42325715
0.60280656 0.82203063 0.31116165
0.49391318 0.95088365 0.33553015
0.57213451 0.57665425 0.34040415
0.46324114 0.70550727 0.36477265
0.54146246 0.33127787 0.36964615
0.43256909 0.46013089 0.39401465
0.51079042 0.08590149 0.39888865
0.40189704 0.21475451 0.42325715
0.85280656 0.82203063 0.31116165
0.74391318 0.95088365 0.33553015
0.82213451 0.57665425 0.34040415
0.71324114 0.70550727 0.36477265
0.79146246 0.33127787 0.36964615
0.68256909 0.46013089 0.39401465
0.76079042 0.08590149 0.39888865
0.65189704 0.21475451 0.42325715
0.98011837 0.84052511 0.42813065
0.87122500 0.96937813 0.45249915
0.94944632 0.59514873 0.45737265
0.84055295 0.72400175 0.48174115
0.91877427 0.34977236 0.48661515
0.80988090 0.47862537 0.51098565
0.88810223 0.10439598 0.51585565
0.77920885 0.23324899 0.54022565
0.23011837 0.84052511 0.42813065
0.12122500 0.96937813 0.45249915
0.19944632 0.59514873 0.45737265
0.09055295 0.72400175 0.48174115
0.16877427 0.34977236 0.48661515
0.05988090 0.47862537 0.51098565
0.13810223 0.10439598 0.51585565
0.02920885 0.23324899 0.54022565
0.48011837 0.84052511 0.42813065
0.37122500 0.96937813 0.45249915
0.44944632 0.59514873 0.45737265
0.34055295 0.72400175 0.48174115
0.41877427 0.34977236 0.48661515
0.30988090 0.47862537 0.51098565
0.38810223 0.10439598 0.51585565
0.27920885 0.23324899 0.54022565
0.73011837 0.84052511 0.42813065
0.62122500 0.96937813 0.45249915
0.69944632 0.59514873 0.45737265
0.59055295 0.72400175 0.48174115
0.66877427 0.34977236 0.48661515
0.55988090 0.47862537 0.51098565
0.63810223 0.10439598 0.51585565
0.52920885 0.23324899 0.54022565
0.85743018 0.85901960 0.54510065
0.74853681 0.98787261 0.56946565
0.82675813 0.61364322 0.57434065
0.71786476 0.74249623 0.59871065
0.79608608 0.36826684 0.60358565
0.68723772 0.49698560 0.62706513
0.76582960 0.12437062 0.63105154
0.65642130 0.25031591 0.65656448
0.10743018 0.85901960 0.54510065
0.99853681 0.98787261 0.56946565
0.07675813 0.61364322 0.57434065
0.96786476 0.74249623 0.59871065
0.04608608 0.36826684 0.60358565
0.93750009 0.49759730 0.62883906
0.01549509 0.12436740 0.63116986
0.90627368 0.25074823 0.65708236
0.35743018 0.85901960 0.54510065
0.24853681 0.98787261 0.56946565
0.32675813 0.61364322 0.57434065
0.21786476 0.74249623 0.59871065
0.29608608 0.36826684 0.60358565
0.18875551 0.49721397 0.62774359
0.26562993 0.12455775 0.63122566
0.15611980 0.25075741 0.65701139
0.60743018 0.85901960 0.54510065
0.49853681 0.98787261 0.56946565
0.57675813 0.61364322 0.57434065
0.46786476 0.74249623 0.59871065
0.54608608 0.36826684 0.60358565
0.43566068 0.49666108 0.62439492
0.51553947 0.12433859 0.63113141
0.40643680 0.25086555 0.65681876
0.73611432 0.87941715 0.66102034
0.62646370 0.00695985 0.68239760
0.70513823 0.63232601 0.68827571
0.59538282 0.75978146 0.70800649
0.67634981 0.39007780 0.71349319
0.56600629 0.51543333 0.74222308
0.64268911 0.13810795 0.74140594
0.98617508 0.87910878 0.66073025
0.87624493 0.00683444 0.68246808
0.95445474 0.63106695 0.68979538
0.84569685 0.76051339 0.70831216
0.92563598 0.39289010 0.71421850
0.81722983 0.51648892 0.74135413
0.89350053 0.13791304 0.74145934
0.23625907 0.87939567 0.66099510
0.12615031 0.00695946 0.68238521
0.20521781 0.63152025 0.68901566
0.09482798 0.76067234 0.70830928
0.17533985 0.39201164 0.71429401
0.06293649 0.51695790 0.74137225
0.14284196 0.13812516 0.74144605
0.48641058 0.87934245 0.66084801
0.37626157 0.00686677 0.68246987
0.45392475 0.63105202 0.68851721
0.34511739 0.76047203 0.70799084
0.42280891 0.39177658 0.71382207
0.31278620 0.51924025 0.75044810
0.39402198 0.13789286 0.74146101
0.30242946 0.53287338 0.83718253
0.58631757 0.53103428 0.82769075
position of ions in cartesian coordinates (Angst):
1.36387690 5.43097133 5.05355300
0.00057769 7.66829300 5.54092300
1.36387553 1.17041234 5.63839300
0.00057621 3.40773401 6.12576300
4.09047690 5.43097133 5.05355300
2.72717769 7.66829300 5.54092300
4.09047553 1.17041234 5.63839300
2.72717621 3.40773401 6.12576300
6.81707690 5.43097133 5.05355300
5.45377769 7.66829300 5.54092300
6.81707553 1.17041234 5.63839300
5.45377621 3.40773401 6.12576300
9.54367690 5.43097133 5.05355300
8.18037769 7.66829300 5.54092300
9.54367553 1.17041234 5.63839300
8.18037621 3.40773401 6.12576300
0.00057997 14.27321568 6.22323300
9.54368065 16.51053735 6.71060300
0.00057849 10.01265668 6.80808300
9.54367928 12.24997836 7.29545300
0.00057701 5.75209769 7.39292300
9.54367780 7.98941936 7.88029300
0.00057564 1.49153870 7.97777300
9.54367632 3.72886037 8.46514300
2.72717997 14.27321568 6.22323300
1.36388065 16.51053735 6.71060300
2.72717849 10.01265668 6.80808300
1.36387928 12.24997836 7.29545300
2.72717701 5.75209769 7.39292300
1.36387780 7.98941936 7.88029300
2.72717564 1.49153870 7.97777300
1.36387632 3.72886037 8.46514300
5.45377997 14.27321568 6.22323300
4.09048065 16.51053735 6.71060300
5.45377849 10.01265668 6.80808300
4.09047928 12.24997836 7.29545300
5.45377701 5.75209769 7.39292300
4.09047780 7.98941936 7.88029300
5.45377564 1.49153870 7.97777300
4.09047632 3.72886037 8.46514300
8.18037997 14.27321568 6.22323300
6.81708065 16.51053735 6.71060300
8.18037849 10.01265668 6.80808300
6.81707928 12.24997836 7.29545300
8.18037701 5.75209769 7.39292300
6.81707780 7.98941936 7.88029300
8.18037564 1.49153870 7.97777300
6.81707632 3.72886037 8.46514300
9.54368008 14.59434203 8.56261300
8.18038086 16.83166371 9.04998300
9.54367860 10.33378304 9.14745300
8.18037939 12.57110471 9.63482300
9.54367711 6.07322422 9.73230300
8.18037791 8.31054572 10.21971300
9.54367574 1.81266523 10.31711300
8.18037643 4.04998673 10.80451300
1.36388008 14.59434203 8.56261300
0.00058086 16.83166371 9.04998300
1.36387860 10.33378304 9.14745300
0.00057939 12.57110471 9.63482300
1.36387711 6.07322422 9.73230300
0.00057791 8.31054572 10.21971300
1.36387574 1.81266523 10.31711300
0.00057643 4.04998673 10.80451300
4.09048008 14.59434203 8.56261300
2.72718086 16.83166371 9.04998300
4.09047860 10.33378304 9.14745300
2.72717939 12.57110471 9.63482300
4.09047711 6.07322422 9.73230300
2.72717791 8.31054572 10.21971300
4.09047574 1.81266523 10.31711300
2.72717643 4.04998673 10.80451300
6.81708008 14.59434203 8.56261300
5.45378086 16.83166371 9.04998300
6.81707860 10.33378304 9.14745300
5.45377939 12.57110471 9.63482300
6.81707711 6.07322422 9.73230300
5.45377791 8.31054572 10.21971300
6.81707574 1.81266523 10.31711300
5.45377643 4.04998673 10.80451300
8.18038017 14.91546856 10.90201300
6.81708097 17.15279006 11.38931300
8.18037869 10.65490957 11.48681300
6.81707950 12.89223107 11.97421300
8.18037722 6.39435058 12.07171300
6.81775194 8.62934105 12.54130260
8.18289022 2.15949214 12.62103080
6.81793907 4.34632584 13.13128960
0.00058017 14.91546856 10.90201300
9.54368097 17.15279006 11.38931300
0.00057869 10.65490957 11.48681300
9.54367950 12.89223107 11.97421300
0.00057722 6.39435058 12.07171300
9.54637952 8.63996221 12.57678120
-0.00055369 2.15943623 12.62339720
9.54233968 4.35383237 13.14164720
2.72718017 14.91546856 10.90201300
1.36388097 17.15279006 11.38931300
2.72717869 10.65490957 11.48681300
1.36387950 12.89223107 11.97421300
2.72717722 6.39435058 12.07171300
1.38079423 8.63330632 12.55487180
2.72725742 2.16274134 12.62451320
1.36084889 4.35399177 13.14022780
5.45378017 14.91546856 10.90201300
4.09048097 17.15279006 11.38931300
5.45377869 10.65490957 11.48681300
4.09047950 12.89223107 11.97421300
5.45377722 6.39435058 12.07171300
4.07439453 8.62370629 12.48789840
5.45316961 2.15893599 12.62262820
4.09075879 4.35586944 13.13637520
6.82945302 15.26963861 13.22040680
6.82297538 0.12084640 13.64795200
6.82847328 10.97930562 13.76551420
5.45767761 13.19236078 14.16012980
6.84475081 6.77306218 14.26986380
5.47040379 8.94965567 14.84446160
6.82114276 2.39801838 14.82811880
9.55713609 15.26428427 13.21460500
9.54736035 0.11866886 13.64936160
9.54933533 10.95744411 13.79590760
8.18670471 13.20506955 14.16624320
9.55973150 6.82189316 14.28437000
8.20890913 8.96798426 14.82708260
9.55685815 2.39463408 14.82918680
1.37786100 15.26926565 13.21990200
1.36635795 0.12083963 13.64770420
1.37723970 10.96531492 13.78031320
-0.00278822 13.20782945 14.16618560
1.37789939 6.80664014 14.28588020
-0.01835512 8.97612733 14.82744500
1.36958634 2.39831720 14.82892100
4.10618598 15.26834157 13.21696020
4.09429776 0.11923022 13.64939740
4.09037540 10.95718487 13.77034420
2.72724128 13.20435140 14.15981680
4.07721640 6.80255871 14.27644140
2.70349425 9.01575660 15.00896200
4.10937280 2.39428369 14.82922020
2.57195353 9.25247357 16.74365060
5.67065805 9.22054061 16.55381500
--------------------------------------------------------------------------------------------------------
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 859271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43548. 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 1774
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 0.0348: real time 0.0348
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.7739: real time 0.7738
SETDIJ: cpu time 0.1145: real time 0.1145
EDDAV: cpu time 189.6994: real time 189.7038
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 190.5939: real time 190.5982
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.2045170E+05 (-0.1104125E+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 = 511547.86039614
-Hartree energ DENC = -764250.00536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.65588153
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.00253514
eigenvalues EBANDS = -9235.83205056
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20451.70128491 eV
energy without entropy = 20451.69874977 energy(sigma->0) = 20451.70043986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 170.2424: real time 170.2462
DOS: cpu time 0.0104: real time 0.0104
--------------------------------------------
LOOP: cpu time 170.2534: real time 170.2571
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.2088426E+05 (-0.2015269E+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 = 511547.86039614
-Hartree energ DENC = -764250.00536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.65588153
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.03084168
eigenvalues EBANDS = -30120.06071062
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.56075198 eV
energy without entropy = -432.52991030 energy(sigma->0) = -432.55047142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 198.2927: real time 198.2836
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 198.2958: real time 198.2868
eigenvalue-minimisations : 6096
total energy-change (2. order) :-0.8528125E+03 (-0.7969195E+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 = 511547.86039614
-Hartree energ DENC = -764250.00536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.65588153
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.13397415
eigenvalues EBANDS = -30973.03798745
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1285.37321297 eV
energy without entropy = -1285.50718712 energy(sigma->0) = -1285.41787102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 199.5662: real time 199.6096
DOS: cpu time 0.0048: real time 0.0048
--------------------------------------------
LOOP: cpu time 199.5715: real time 199.6149
eigenvalue-minimisations : 6128
total energy-change (2. order) :-0.4620578E+02 (-0.4442372E+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 = 511547.86039614
-Hartree energ DENC = -764250.00536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.65588153
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.11943147
eigenvalues EBANDS = -31019.22922436
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1331.57899257 eV
energy without entropy = -1331.69842403 energy(sigma->0) = -1331.61880306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 209.2242: real time 209.2575
DOS: cpu time 0.0049: real time 0.0049
CHARGE: cpu time 3.2996: real time 3.3672
MIXING: cpu time 0.0292: real time 0.0292
--------------------------------------------
LOOP: cpu time 212.5586: real time 212.6595
eigenvalue-minimisations : 6520
total energy-change (2. order) :-0.1894933E+01 (-0.1869150E+01)
number of electron 1972.0000212 magnetization
augmentation part 688.2892834 magnetization
Broyden mixing:
rms(total) = 0.13464E+02 rms(broyden)= 0.13464E+02
rms(prec ) = 0.13884E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -764250.00536353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.65588153
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.11734205
eigenvalues EBANDS = -31021.12206807
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1333.47392570 eV
energy without entropy = -1333.59126775 energy(sigma->0) = -1333.51303971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.9052: real time 0.9052
SETDIJ: cpu time 0.1135: real time 0.1134
EDDAV: cpu time 191.0580: real time 191.0864
DOS: cpu time 0.0047: real time 0.0047
CHARGE: cpu time 2.5531: real time 2.5651
MIXING: cpu time 0.0206: real time 0.0206
--------------------------------------------
LOOP: cpu time 194.6560: real time 194.6964
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.3202013E+01 (-0.4075735E+02)
number of electron 1972.0000221 magnetization
augmentation part 717.2404689 magnetization
Broyden mixing:
rms(total) = 0.96638E+01 rms(broyden)= 0.96632E+01
rms(prec ) = 0.13585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8069
0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763525.37985574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8038.97453183
PAW double counting = 231914.02945592 -230259.33196029
entropy T*S EENTRO = 0.06045406
eigenvalues EBANDS = -31230.31430937
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336.67593870 eV
energy without entropy = -1336.73639276 energy(sigma->0) = -1336.69609005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7334: real time 0.7332
SETDIJ: cpu time 0.1128: real time 0.1128
EDDAV: cpu time 198.0802: real time 198.0815
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 2.6118: real time 2.6293
MIXING: cpu time 0.0224: real time 0.0223
--------------------------------------------
LOOP: cpu time 201.5659: real time 201.5844
eigenvalue-minimisations : 6088
total energy-change (2. order) :-0.4868020E+03 (-0.6652089E+02)
number of electron 1972.0000257 magnetization
augmentation part 744.8513530 magnetization
Broyden mixing:
rms(total) = 0.21136E+02 rms(broyden)= 0.21136E+02
rms(prec ) = 0.35800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.2801 0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -760943.92013664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8031.87262402
PAW double counting = 236007.10944742 -234411.53319719
entropy T*S EENTRO = -0.09567382
eigenvalues EBANDS = -34232.19679314
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1823.47798446 eV
energy without entropy = -1823.38231064 energy(sigma->0) = -1823.44609319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7271: real time 0.7269
SETDIJ: cpu time 0.1129: real time 0.1128
EDDAV: cpu time 212.5057: real time 212.5040
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 2.3957: real time 2.4198
MIXING: cpu time 0.0233: real time 0.0233
--------------------------------------------
LOOP: cpu time 215.7680: real time 215.7902
eigenvalue-minimisations : 6632
total energy-change (2. order) : 0.1540807E+03 (-0.5389614E+02)
number of electron 1972.0000202 magnetization
augmentation part 739.2776308 magnetization
Broyden mixing:
rms(total) = 0.17352E+02 rms(broyden)= 0.17352E+02
rms(prec ) = 0.32839E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
1.4520 0.1687 0.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -761910.21880720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.73551908
PAW double counting = 244153.19263266 -242600.76246398
entropy T*S EENTRO = -0.11537355
eigenvalues EBANDS = -33066.51453591
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1669.39728400 eV
energy without entropy = -1669.28191045 energy(sigma->0) = -1669.35882615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7205: real time 0.7204
SETDIJ: cpu time 0.1127: real time 0.1127
EDDAV: cpu time 212.7966: real time 212.8315
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 3.0914: real time 3.1139
MIXING: cpu time 0.0297: real time 0.0296
--------------------------------------------
LOOP: cpu time 216.7541: real time 216.8113
eigenvalue-minimisations : 6608
total energy-change (2. order) : 0.3954223E+03 (-0.2106659E+02)
number of electron 1972.0000199 magnetization
augmentation part 719.6689559 magnetization
Broyden mixing:
rms(total) = 0.57713E+01 rms(broyden)= 0.57703E+01
rms(prec ) = 0.92066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
1.5839 0.4797 0.1722 0.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763118.26022258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8030.03940662
PAW double counting = 250515.13583918 -248982.66579064
entropy T*S EENTRO = -0.10372491
eigenvalues EBANDS = -31443.40622353
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1273.97497097 eV
energy without entropy = -1273.87124606 energy(sigma->0) = -1273.94039600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.8557: real time 0.8554
SETDIJ: cpu time 0.1019: real time 0.1019
EDDAV: cpu time 212.2583: real time 212.2746
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 2.8091: real time 2.8409
MIXING: cpu time 0.0253: real time 0.0253
--------------------------------------------
LOOP: cpu time 216.0540: real time 216.1018
eigenvalue-minimisations : 6616
total energy-change (2. order) :-0.3780471E+02 (-0.1720034E+02)
number of electron 1972.0000249 magnetization
augmentation part 722.2892150 magnetization
Broyden mixing:
rms(total) = 0.76028E+01 rms(broyden)= 0.76024E+01
rms(prec ) = 0.13170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
1.6143 0.5255 0.1969 0.0831 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763053.45998051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8023.14762710
PAW double counting = 255473.96117547 -253977.69917962
entropy T*S EENTRO = -0.01010243
eigenvalues EBANDS = -31503.00496347
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1311.77967855 eV
energy without entropy = -1311.76957612 energy(sigma->0) = -1311.77631108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7201: real time 0.7199
SETDIJ: cpu time 0.1065: real time 0.1065
EDDAV: cpu time 211.4732: real time 211.4696
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.7022: real time 1.7073
MIXING: cpu time 0.0308: real time 0.0308
--------------------------------------------
LOOP: cpu time 214.0367: real time 214.0380
eigenvalue-minimisations : 6568
total energy-change (2. order) : 0.6468104E+02 (-0.6383757E+01)
number of electron 1972.0000230 magnetization
augmentation part 719.9966530 magnetization
Broyden mixing:
rms(total) = 0.34832E+01 rms(broyden)= 0.34825E+01
rms(prec ) = 0.51657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
1.5939 0.4401 0.3878 0.1645 0.0838 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762891.35299927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8020.71040711
PAW double counting = 256710.45234793 -255229.00824728
entropy T*S EENTRO = 0.05811391
eigenvalues EBANDS = -31583.24400600
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1247.09863872 eV
energy without entropy = -1247.15675263 energy(sigma->0) = -1247.11801002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7288: real time 0.7287
SETDIJ: cpu time 0.1149: real time 0.1149
EDDAV: cpu time 202.5424: real time 202.5588
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 2.3267: real time 2.3677
MIXING: cpu time 0.0300: real time 0.0300
--------------------------------------------
LOOP: cpu time 205.7473: real time 205.8046
eigenvalue-minimisations : 6192
total energy-change (2. order) : 0.1161677E+02 (-0.3012137E+01)
number of electron 1972.0000217 magnetization
augmentation part 719.4427428 magnetization
Broyden mixing:
rms(total) = 0.20218E+01 rms(broyden)= 0.20215E+01
rms(prec ) = 0.23278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
1.5360 0.5572 0.5572 0.2138 0.1723 0.0836 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762847.99163917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8018.27903580
PAW double counting = 256471.54582205 -255000.35267862
entropy T*S EENTRO = 0.15985409
eigenvalues EBANDS = -31602.40801076
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.48187172 eV
energy without entropy = -1235.64172580 energy(sigma->0) = -1235.53515641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7832: real time 0.7831
SETDIJ: cpu time 0.1130: real time 0.1129
EDDAV: cpu time 193.6998: real time 193.7529
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 2.0134: real time 2.0260
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 196.6433: real time 196.7088
eigenvalue-minimisations : 5792
total energy-change (2. order) : 0.8989412E+00 (-0.5823273E+00)
number of electron 1972.0000229 magnetization
augmentation part 719.6271585 magnetization
Broyden mixing:
rms(total) = 0.16511E+01 rms(broyden)= 0.16510E+01
rms(prec ) = 0.17978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4426
1.5145 0.5926 0.5926 0.2509 0.2320 0.1674 0.0836 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762840.32800069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.10236043
PAW double counting = 254746.56808010 -253285.38747130
entropy T*S EENTRO = 0.19632913
eigenvalues EBANDS = -31596.01997303
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.58293047 eV
energy without entropy = -1234.77925960 energy(sigma->0) = -1234.64837351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7233: real time 0.7231
SETDIJ: cpu time 0.1126: real time 0.1126
EDDAV: cpu time 191.1525: real time 191.1858
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 2.0674: real time 2.0765
MIXING: cpu time 0.0318: real time 0.0318
--------------------------------------------
LOOP: cpu time 194.0911: real time 194.1333
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.5479165E+00 (-0.1780577E+00)
number of electron 1972.0000219 magnetization
augmentation part 719.7942071 magnetization
Broyden mixing:
rms(total) = 0.14535E+01 rms(broyden)= 0.14535E+01
rms(prec ) = 0.15447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4631
1.4905 0.7511 0.7511 0.4032 0.2411 0.0836 0.1072 0.1701 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762825.53456747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8013.88401305
PAW double counting = 253695.65977415 -252239.27313246
entropy T*S EENTRO = 0.18490124
eigenvalues EBANDS = -31604.24174737
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.03501398 eV
energy without entropy = -1234.21991521 energy(sigma->0) = -1234.09664772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7249: real time 0.7249
SETDIJ: cpu time 0.1131: real time 0.1130
EDDAV: cpu time 189.7555: real time 189.7950
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5403: real time 1.5511
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 192.1677: real time 192.2179
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.1696811E+00 (-0.6833329E-01)
number of electron 1972.0000226 magnetization
augmentation part 720.1638222 magnetization
Broyden mixing:
rms(total) = 0.12891E+01 rms(broyden)= 0.12891E+01
rms(prec ) = 0.14139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
1.4658 0.9203 0.9203 0.4226 0.2966 0.0836 0.1074 0.1851 0.1851 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762805.42893228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.43548987
PAW double counting = 251843.22983058 -250394.11821314
entropy T*S EENTRO = 0.19680590
eigenvalues EBANDS = -31615.46605872
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.86533288 eV
energy without entropy = -1234.06213878 energy(sigma->0) = -1233.93093485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6257: real time 0.6259
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 193.9540: real time 193.9828
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 2.0156: real time 2.0256
MIXING: cpu time 0.0324: real time 0.0324
--------------------------------------------
LOOP: cpu time 196.7348: real time 196.7738
eigenvalue-minimisations : 5944
total energy-change (2. order) : 0.2850662E+00 (-0.5807771E-01)
number of electron 1972.0000225 magnetization
augmentation part 720.5420378 magnetization
Broyden mixing:
rms(total) = 0.10610E+01 rms(broyden)= 0.10610E+01
rms(prec ) = 0.11892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
1.4044 1.2329 1.2329 0.4719 0.4719 0.2239 0.0836 0.1912 0.1678 0.1073
0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762786.70304522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8010.96572613
PAW double counting = 249776.98133292 -248335.82106601
entropy T*S EENTRO = 0.17825110
eigenvalues EBANDS = -31624.46721050
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.58026669 eV
energy without entropy = -1233.75851779 energy(sigma->0) = -1233.63968372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.6224: real time 0.6224
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 192.8229: real time 192.8421
DOS: cpu time 0.0075: real time 0.0075
CHARGE: cpu time 1.5554: real time 1.5655
MIXING: cpu time 0.0343: real time 0.0343
--------------------------------------------
LOOP: cpu time 195.1474: real time 195.1766
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.1143024E-01 (-0.7119321E-01)
number of electron 1972.0000218 magnetization
augmentation part 720.9014041 magnetization
Broyden mixing:
rms(total) = 0.88311E+00 rms(broyden)= 0.88308E+00
rms(prec ) = 0.11304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5597
1.6392 1.6392 1.1811 0.5908 0.5908 0.2403 0.2045 0.0836 0.1729 0.1565
0.1075 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762792.60626917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8009.38475831
PAW double counting = 247548.15975074 -246115.69187796
entropy T*S EENTRO = 0.19235590
eigenvalues EBANDS = -31608.29329916
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.56883645 eV
energy without entropy = -1233.76119235 energy(sigma->0) = -1233.63295508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5796: real time 0.5801
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 179.8319: real time 179.9431
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 2.7275: real time 2.7502
MIXING: cpu time 0.0331: real time 0.0330
--------------------------------------------
LOOP: cpu time 183.2785: real time 183.4128
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.2984810E+00 (-0.9376821E-01)
number of electron 1972.0000237 magnetization
augmentation part 721.5740265 magnetization
Broyden mixing:
rms(total) = 0.53095E+00 rms(broyden)= 0.53091E+00
rms(prec ) = 0.66441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
1.9278 1.9278 0.8308 0.8308 0.5699 0.3022 0.2231 0.2024 0.0836 0.1669
0.1481 0.1073 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762810.34662541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.27487227
PAW double counting = 243412.71377974 -241997.63422895
entropy T*S EENTRO = 0.18609140
eigenvalues EBANDS = -31569.74998943
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.27035548 eV
energy without entropy = -1233.45644688 energy(sigma->0) = -1233.33238595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.6535: real time 0.6534
SETDIJ: cpu time 0.1143: real time 0.1145
EDDAV: cpu time 178.0013: real time 178.0290
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5475: real time 1.5567
MIXING: cpu time 0.0378: real time 0.0378
--------------------------------------------
LOOP: cpu time 180.3576: real time 180.3946
eigenvalue-minimisations : 5472
total energy-change (2. order) : 0.2098458E+00 (-0.5912777E-01)
number of electron 1972.0000222 magnetization
augmentation part 722.0976837 magnetization
Broyden mixing:
rms(total) = 0.27772E+00 rms(broyden)= 0.27767E+00
rms(prec ) = 0.33864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5938
2.0938 2.0938 0.8439 0.8439 0.6433 0.5214 0.2592 0.2183 0.0836 0.1846
0.1691 0.1462 0.1072 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762823.83507806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.33965261
PAW double counting = 241267.44016746 -239863.72850278
entropy T*S EENTRO = 0.18654632
eigenvalues EBANDS = -31542.74904013
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.06050970 eV
energy without entropy = -1233.24705602 energy(sigma->0) = -1233.12269181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.7528: real time 0.7527
SETDIJ: cpu time 0.1168: real time 0.1167
EDDAV: cpu time 184.7522: real time 184.7783
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5605: real time 1.5669
MIXING: cpu time 0.0379: real time 0.0379
--------------------------------------------
LOOP: cpu time 187.2236: real time 187.2560
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.2898211E-01 (-0.2320616E-01)
number of electron 1972.0000229 magnetization
augmentation part 722.3517478 magnetization
Broyden mixing:
rms(total) = 0.34320E+00 rms(broyden)= 0.34316E+00
rms(prec ) = 0.41468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
2.1059 2.1059 0.9283 0.9283 0.7020 0.5485 0.2763 0.2218 0.0836 0.1933
0.1849 0.1663 0.1452 0.1072 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762839.45613586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.69336777
PAW double counting = 241187.83916390 -239789.21141357
entropy T*S EENTRO = 0.17796633
eigenvalues EBANDS = -31521.41818527
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.08949182 eV
energy without entropy = -1233.26745814 energy(sigma->0) = -1233.14881392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5864: real time 0.5862
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 181.4614: real time 181.4843
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.5047: real time 1.5129
MIXING: cpu time 0.0403: real time 0.0404
--------------------------------------------
LOOP: cpu time 183.6978: real time 183.7287
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.5236973E-01 (-0.1075807E-01)
number of electron 1972.0000227 magnetization
augmentation part 722.3522868 magnetization
Broyden mixing:
rms(total) = 0.25499E+00 rms(broyden)= 0.25497E+00
rms(prec ) = 0.28746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5782
2.0903 2.0903 1.0095 1.0095 0.6687 0.6216 0.3183 0.2488 0.2242 0.0836
0.1967 0.1661 0.1661 0.1449 0.1072 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762855.92392419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.83512075
PAW double counting = 241895.19592887 -240496.92185200
entropy T*S EENTRO = 0.18741782
eigenvalues EBANDS = -31504.69555823
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.03712208 eV
energy without entropy = -1233.22453991 energy(sigma->0) = -1233.09959469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5778: real time 0.5777
SETDIJ: cpu time 0.1033: real time 0.1032
EDDAV: cpu time 184.6484: real time 184.6694
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5802: real time 1.5883
MIXING: cpu time 0.0407: real time 0.0407
--------------------------------------------
LOOP: cpu time 186.9544: real time 186.9833
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.1451571E-01 (-0.4012495E-02)
number of electron 1972.0000227 magnetization
augmentation part 722.2780340 magnetization
Broyden mixing:
rms(total) = 0.20225E+00 rms(broyden)= 0.20224E+00
rms(prec ) = 0.22551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.0113 2.0113 1.4386 1.4386 0.7590 0.7590 0.4663 0.2796 0.2313 0.0836
0.2060 0.1822 0.1686 0.1072 0.1051 0.1484 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762870.20107902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.14605621
PAW double counting = 242618.23166962 -241218.96484537
entropy T*S EENTRO = 0.18446572
eigenvalues EBANDS = -31491.70461843
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.02260638 eV
energy without entropy = -1233.20707210 energy(sigma->0) = -1233.08409495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.5803: real time 0.5801
SETDIJ: cpu time 0.1020: real time 0.1020
EDDAV: cpu time 183.2406: real time 183.2500
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5091: real time 1.5172
MIXING: cpu time 0.0431: real time 0.0431
--------------------------------------------
LOOP: cpu time 185.4790: real time 185.4964
eigenvalue-minimisations : 5680
total energy-change (2. order) : 0.5989861E-02 (-0.5733395E-02)
number of electron 1972.0000225 magnetization
augmentation part 722.0215742 magnetization
Broyden mixing:
rms(total) = 0.13415E+00 rms(broyden)= 0.13412E+00
rms(prec ) = 0.16830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
2.3827 1.7083 1.7083 1.3690 0.8184 0.8184 0.4940 0.2846 0.2579 0.0836
0.2250 0.2006 0.1824 0.1669 0.1072 0.1051 0.1461 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762920.59549752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.01946711
PAW double counting = 244665.91351464 -243264.09118393
entropy T*S EENTRO = 0.18485182
eigenvalues EBANDS = -31444.73351352
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.01661652 eV
energy without entropy = -1233.20146834 energy(sigma->0) = -1233.07823379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5873: real time 0.5873
SETDIJ: cpu time 0.1026: real time 0.1026
EDDAV: cpu time 181.8862: real time 181.8949
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.4977: real time 1.5070
MIXING: cpu time 0.0453: real time 0.0452
--------------------------------------------
LOOP: cpu time 184.1226: real time 184.1405
eigenvalue-minimisations : 5472
total energy-change (2. order) : 0.1207409E-01 (-0.4898119E-02)
number of electron 1972.0000227 magnetization
augmentation part 721.8532295 magnetization
Broyden mixing:
rms(total) = 0.62566E-01 rms(broyden)= 0.62539E-01
rms(prec ) = 0.76693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.3561 1.8903 1.8903 1.0571 1.0571 0.7366 0.7366 0.4509 0.2894 0.2378
0.2155 0.0836 0.1910 0.1748 0.1677 0.1072 0.1051 0.1460 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762951.61849327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.54486158
PAW double counting = 245862.36999016 -244458.96590973
entropy T*S EENTRO = 0.18614761
eigenvalues EBANDS = -31415.80688367
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00454243 eV
energy without entropy = -1233.19069004 energy(sigma->0) = -1233.06659163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5859: real time 0.5857
SETDIJ: cpu time 0.1012: real time 0.1013
EDDAV: cpu time 186.0086: real time 186.0215
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.4955: real time 1.5047
MIXING: cpu time 0.0469: real time 0.0468
--------------------------------------------
LOOP: cpu time 188.2412: real time 188.2632
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.7748858E-03 (-0.1048059E-02)
number of electron 1972.0000227 magnetization
augmentation part 721.8386889 magnetization
Broyden mixing:
rms(total) = 0.53083E-01 rms(broyden)= 0.53076E-01
rms(prec ) = 0.65040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6226
2.3131 1.9339 1.9339 1.0840 1.0840 0.7745 0.7745 0.4612 0.2928 0.0836
0.2480 0.2362 0.1984 0.1984 0.1727 0.1687 0.1072 0.1051 0.1458 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762960.18281134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.58511848
PAW double counting = 245951.21108176 -244547.77796456
entropy T*S EENTRO = 0.18685069
eigenvalues EBANDS = -31407.31178746
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00376754 eV
energy without entropy = -1233.19061823 energy(sigma->0) = -1233.06605110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5945: real time 0.5945
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 176.7199: real time 176.7420
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5341: real time 1.5472
MIXING: cpu time 0.0488: real time 0.0488
--------------------------------------------
LOOP: cpu time 179.0013: real time 179.0364
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.1933454E-02 (-0.5411330E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.8435055 magnetization
Broyden mixing:
rms(total) = 0.30599E-01 rms(broyden)= 0.30591E-01
rms(prec ) = 0.36886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6294
2.2939 1.9535 1.9535 1.1642 1.1642 0.8451 0.8451 0.5287 0.4117 0.2908
0.2439 0.0836 0.2103 0.2103 0.1072 0.1051 0.1836 0.1740 0.1669 0.1459
0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762963.16089927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55726928
PAW double counting = 245870.08644080 -244466.75520773
entropy T*S EENTRO = 0.18587301
eigenvalues EBANDS = -31404.20105508
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00183409 eV
energy without entropy = -1233.18770710 energy(sigma->0) = -1233.06379176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5895: real time 0.5893
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 179.7691: real time 179.8132
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.5993: real time 1.6075
MIXING: cpu time 0.0854: real time 0.0853
--------------------------------------------
LOOP: cpu time 182.1473: real time 182.1993
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.1891891E-03 (-0.2265734E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.8583379 magnetization
Broyden mixing:
rms(total) = 0.30706E-01 rms(broyden)= 0.30703E-01
rms(prec ) = 0.39074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.2532 1.9374 1.9374 1.4171 1.4171 0.9027 0.9027 0.6284 0.4327 0.2950
0.2593 0.0836 0.2225 0.2225 0.1072 0.1051 0.1847 0.1847 0.1673 0.1673
0.1459 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762969.39571794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50001775
PAW double counting = 245718.47709934 -244315.36695592
entropy T*S EENTRO = 0.18584318
eigenvalues EBANDS = -31397.68805458
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00202328 eV
energy without entropy = -1233.18786645 energy(sigma->0) = -1233.06397100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.6253: real time 0.6252
SETDIJ: cpu time 0.1015: real time 0.1015
EDDAV: cpu time 175.9170: real time 175.9252
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5356: real time 1.5484
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 178.2375: real time 178.2583
eigenvalue-minimisations : 5408
total energy-change (2. order) : 0.4926817E-03 (-0.2193657E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.8812328 magnetization
Broyden mixing:
rms(total) = 0.21657E-01 rms(broyden)= 0.21652E-01
rms(prec ) = 0.29282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6367
2.2077 1.7843 1.7843 1.6474 1.6474 0.9407 0.9407 0.6329 0.4125 0.4125
0.2888 0.0836 0.2362 0.2362 0.1072 0.1051 0.1987 0.1954 0.1706 0.1706
0.1459 0.1365 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762981.57005502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.41582252
PAW double counting = 245466.63099502 -244063.85743971
entropy T*S EENTRO = 0.18567533
eigenvalues EBANDS = -31385.09227363
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00153060 eV
energy without entropy = -1233.18720593 energy(sigma->0) = -1233.06342237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5878: real time 0.5876
SETDIJ: cpu time 0.0993: real time 0.0993
EDDAV: cpu time 178.4082: real time 178.4213
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5347: real time 1.5438
MIXING: cpu time 0.0557: real time 0.0557
--------------------------------------------
LOOP: cpu time 180.6891: real time 180.7111
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.2521905E-03 (-0.1335148E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.8901393 magnetization
Broyden mixing:
rms(total) = 0.16757E-01 rms(broyden)= 0.16754E-01
rms(prec ) = 0.22899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.1897 2.1897 1.8085 1.8085 1.1298 1.1298 0.9263 0.6302 0.6302 0.4622
0.2924 0.0836 0.2603 0.2415 0.1072 0.1051 0.2052 0.2052 0.1832 0.1758
0.1668 0.1364 0.1459 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -762991.20655001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.39250452
PAW double counting = 245344.84531542 -243942.19990013
entropy T*S EENTRO = 0.18603214
eigenvalues EBANDS = -31375.30442524
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00127841 eV
energy without entropy = -1233.18731055 energy(sigma->0) = -1233.06328912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.5917: real time 0.5917
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 184.8783: real time 184.8873
DOS: cpu time 0.0026: real time 0.0027
CHARGE: cpu time 1.5477: real time 1.5643
MIXING: cpu time 0.0601: real time 0.0601
--------------------------------------------
LOOP: cpu time 187.1814: real time 187.2070
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.4964671E-04 (-0.7924106E-04)
number of electron 1972.0000226 magnetization
augmentation part 721.8879089 magnetization
Broyden mixing:
rms(total) = 0.12926E-01 rms(broyden)= 0.12922E-01
rms(prec ) = 0.17734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.3714 2.3714 1.8193 1.8193 1.1326 1.1326 0.8480 0.7970 0.7970 0.4553
0.3472 0.2897 0.0836 0.2504 0.2229 0.2162 0.1072 0.1051 0.1899 0.1857
0.1695 0.1695 0.1365 0.1459 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763000.24810944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.41086091
PAW double counting = 245304.88046714 -243902.23188686
entropy T*S EENTRO = 0.18591918
eigenvalues EBANDS = -31366.28422459
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00122876 eV
energy without entropy = -1233.18714794 energy(sigma->0) = -1233.06320182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.5870: real time 0.5869
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 176.8264: real time 176.8377
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.4485: real time 1.4552
MIXING: cpu time 0.0651: real time 0.0652
--------------------------------------------
LOOP: cpu time 179.0294: real time 179.0474
eigenvalue-minimisations : 5480
total energy-change (2. order) :-0.2581184E-03 (-0.6121665E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.8777415 magnetization
Broyden mixing:
rms(total) = 0.11592E-01 rms(broyden)= 0.11590E-01
rms(prec ) = 0.15614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.5930 2.4275 1.8223 1.8223 1.1962 1.1962 0.8662 0.8662 0.8455 0.4643
0.4201 0.0836 0.2904 0.2726 0.1072 0.1051 0.2340 0.2196 0.2067 0.1924
0.1729 0.1721 0.1670 0.1365 0.1458 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763008.51924957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.45509022
PAW double counting = 245317.97499264 -243915.22592493
entropy T*S EENTRO = 0.18568563
eigenvalues EBANDS = -31358.15782575
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00148688 eV
energy without entropy = -1233.18717250 energy(sigma->0) = -1233.06338209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.6155: real time 0.6153
SETDIJ: cpu time 0.1010: real time 0.1009
EDDAV: cpu time 184.4290: real time 184.5123
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.4243: real time 1.4334
MIXING: cpu time 0.0690: real time 0.0689
--------------------------------------------
LOOP: cpu time 186.6421: real time 186.7342
eigenvalue-minimisations : 5616
total energy-change (2. order) :-0.4407790E-03 (-0.3527658E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.8675389 magnetization
Broyden mixing:
rms(total) = 0.76967E-02 rms(broyden)= 0.76945E-02
rms(prec ) = 0.10707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
2.9085 2.4677 1.8211 1.8211 1.2370 1.2370 1.0595 0.8236 0.8236 0.5580
0.4181 0.4181 0.2927 0.0836 0.2552 0.2345 0.1072 0.1051 0.2168 0.2027
0.1886 0.1756 0.1676 0.1676 0.1365 0.1459 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763016.07049272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49626504
PAW double counting = 245341.20730911 -243938.36678231
entropy T*S EENTRO = 0.18585241
eigenvalues EBANDS = -31350.73982409
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00192766 eV
energy without entropy = -1233.18778007 energy(sigma->0) = -1233.06387846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.6193: real time 0.6191
SETDIJ: cpu time 0.1021: real time 0.1021
EDDAV: cpu time 172.8129: real time 172.8237
DOS: cpu time 0.0027: real time 0.0026
CHARGE: cpu time 1.4626: real time 1.4694
MIXING: cpu time 0.0740: real time 0.0739
--------------------------------------------
LOOP: cpu time 175.0742: real time 175.0915
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.8837128E-03 (-0.3537393E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.8633754 magnetization
Broyden mixing:
rms(total) = 0.96934E-02 rms(broyden)= 0.96921E-02
rms(prec ) = 0.12674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7000
3.4497 2.5988 1.8101 1.8101 1.4394 1.2343 1.2343 0.7938 0.7938 0.7128
0.4372 0.4372 0.2941 0.2661 0.0836 0.2416 0.1072 0.1051 0.2191 0.2153
0.1901 0.1901 0.1720 0.1698 0.1655 0.1365 0.1459 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763022.79980017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51177470
PAW double counting = 245342.41911832 -243939.57552118
entropy T*S EENTRO = 0.18596420
eigenvalues EBANDS = -31344.03009214
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00281137 eV
energy without entropy = -1233.18877557 energy(sigma->0) = -1233.06479943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5912: real time 0.5912
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 157.9393: real time 157.9559
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5585: real time 1.5659
MIXING: cpu time 0.0716: real time 0.0715
--------------------------------------------
LOOP: cpu time 160.2649: real time 160.2888
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.1130778E-02 (-0.2056838E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.8609042 magnetization
Broyden mixing:
rms(total) = 0.61629E-02 rms(broyden)= 0.61619E-02
rms(prec ) = 0.80730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
3.6555 2.6270 1.8145 1.8145 1.5273 1.2338 1.2338 0.7927 0.7927 0.7159
0.4394 0.4196 0.3430 0.2872 0.0836 0.2654 0.1072 0.1051 0.2273 0.2273
0.1982 0.1982 0.1365 0.1797 0.1762 0.1662 0.1654 0.1459 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763029.60873740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52213192
PAW double counting = 245349.14720997 -243946.30360250
entropy T*S EENTRO = 0.18582838
eigenvalues EBANDS = -31337.23251742
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00394215 eV
energy without entropy = -1233.18977053 energy(sigma->0) = -1233.06588494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.5912: real time 0.5911
SETDIJ: cpu time 0.1001: real time 0.1001
EDDAV: cpu time 159.1438: real time 159.1670
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5763: real time 1.5881
MIXING: cpu time 0.0742: real time 0.0742
--------------------------------------------
LOOP: cpu time 161.4888: real time 161.5237
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.4817848E-03 (-0.9311844E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.8606510 magnetization
Broyden mixing:
rms(total) = 0.46787E-02 rms(broyden)= 0.46780E-02
rms(prec ) = 0.61118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7400
4.2880 2.7087 1.8321 1.8321 1.7145 1.2876 1.2876 0.9073 0.9073 0.7573
0.7573 0.4405 0.4405 0.2933 0.2724 0.0836 0.2413 0.1072 0.1051 0.2276
0.2128 0.2014 0.1893 0.1365 0.1761 0.1691 0.1691 0.1620 0.1459 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763031.64477547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52121258
PAW double counting = 245354.72494009 -243951.89679226
entropy T*S EENTRO = 0.18592627
eigenvalues EBANDS = -31335.18068003
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00442393 eV
energy without entropy = -1233.19035020 energy(sigma->0) = -1233.06639935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5915: real time 0.5914
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 148.7763: real time 148.7943
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.4855: real time 1.4985
MIXING: cpu time 0.0894: real time 0.0894
--------------------------------------------
LOOP: cpu time 151.0458: real time 151.0767
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.1275022E-02 (-0.1223345E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.8650527 magnetization
Broyden mixing:
rms(total) = 0.47206E-02 rms(broyden)= 0.47202E-02
rms(prec ) = 0.58909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
4.8857 2.7994 1.8306 1.8306 1.8682 1.2856 1.2856 1.0415 0.8757 0.8757
0.7299 0.4364 0.4364 0.2970 0.0836 0.2800 0.2635 0.1072 0.1051 0.2347
0.2256 0.2116 0.1981 0.1885 0.1365 0.1459 0.1472 0.1749 0.1690 0.1675
0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763035.34430957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50330799
PAW double counting = 245359.26871842 -243956.53580383
entropy T*S EENTRO = 0.18588714
eigenvalues EBANDS = -31331.36924399
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00569895 eV
energy without entropy = -1233.19158609 energy(sigma->0) = -1233.06766133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.6326: real time 0.6324
SETDIJ: cpu time 0.0993: real time 0.0993
EDDAV: cpu time 149.2262: real time 149.4510
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.5379: real time 1.5468
MIXING: cpu time 0.0815: real time 0.0815
--------------------------------------------
LOOP: cpu time 151.5821: real time 151.8155
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.5681742E-03 (-0.6544520E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.8668610 magnetization
Broyden mixing:
rms(total) = 0.24012E-02 rms(broyden)= 0.24008E-02
rms(prec ) = 0.29929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
5.4091 2.8393 1.8335 1.8335 1.9779 1.2598 1.2598 1.2501 0.8579 0.8579
0.6558 0.5131 0.5131 0.4340 0.2933 0.0836 0.2766 0.1072 0.1051 0.2436
0.2339 0.2181 0.2085 0.1950 0.1887 0.1365 0.1459 0.1472 0.1747 0.1678
0.1689 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763036.91249897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49636700
PAW double counting = 245363.75455103 -243961.05822516
entropy T*S EENTRO = 0.18588505
eigenvalues EBANDS = -31329.75809097
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00626713 eV
energy without entropy = -1233.19215218 energy(sigma->0) = -1233.06822881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.5985: real time 0.5984
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 135.2647: real time 135.2971
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5467: real time 1.5561
MIXING: cpu time 0.0874: real time 0.0874
--------------------------------------------
LOOP: cpu time 137.6008: real time 137.6425
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.3167410E-03 (-0.2479271E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.8667834 magnetization
Broyden mixing:
rms(total) = 0.25510E-02 rms(broyden)= 0.25507E-02
rms(prec ) = 0.32563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
5.9867 2.8868 2.0974 1.8222 1.8222 1.4858 1.2502 1.2502 0.8566 0.8566
0.7361 0.7361 0.4557 0.4373 0.2953 0.2804 0.0836 0.2551 0.2403 0.1072
0.1051 0.2229 0.2147 0.1964 0.1910 0.1365 0.1459 0.1472 0.1772 0.1753
0.1677 0.1677 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763037.70826275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49875719
PAW double counting = 245373.11261119 -243970.41318483
entropy T*S EENTRO = 0.18589574
eigenvalues EBANDS = -31328.96814531
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00658387 eV
energy without entropy = -1233.19247961 energy(sigma->0) = -1233.06854912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.5931: real time 0.5929
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 131.5468: real time 131.5783
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5410: real time 1.5519
MIXING: cpu time 0.0895: real time 0.0894
--------------------------------------------
LOOP: cpu time 133.8754: real time 133.9177
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.2917748E-03 (-0.2060784E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.8660505 magnetization
Broyden mixing:
rms(total) = 0.16475E-02 rms(broyden)= 0.16472E-02
rms(prec ) = 0.21000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
6.1741 2.9013 2.1251 1.8133 1.8133 1.5956 1.2489 1.2489 0.8576 0.8576
0.7557 0.7557 0.4623 0.4224 0.3273 0.0836 0.2874 0.2760 0.2520 0.1072
0.1051 0.2286 0.2245 0.2028 0.2028 0.1878 0.1365 0.1459 0.1472 0.1761
0.1694 0.1694 0.1644 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763038.42809955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50268560
PAW double counting = 245382.36956471 -243979.66020853
entropy T*S EENTRO = 0.18590257
eigenvalues EBANDS = -31328.26246534
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00687564 eV
energy without entropy = -1233.19277821 energy(sigma->0) = -1233.06884317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.5914: real time 0.5913
SETDIJ: cpu time 0.1025: real time 0.1025
EDDAV: cpu time 118.1222: real time 118.1377
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5492: real time 1.5633
MIXING: cpu time 0.0981: real time 0.0981
--------------------------------------------
LOOP: cpu time 120.4674: real time 120.4969
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1016017E-03 (-0.6754525E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.8659029 magnetization
Broyden mixing:
rms(total) = 0.10557E-02 rms(broyden)= 0.10555E-02
rms(prec ) = 0.13325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
6.7005 3.0196 2.2851 1.7961 1.7961 1.9027 1.2301 1.2301 1.0875 0.8772
0.8772 0.7397 0.7397 0.4489 0.4489 0.2930 0.2859 0.0836 0.2632 0.1072
0.1051 0.2395 0.2261 0.2153 0.2043 0.1946 0.1882 0.1365 0.1748 0.1682
0.1684 0.1607 0.1459 0.1472 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763038.62475807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50335321
PAW double counting = 245382.90547944 -243980.19440680
entropy T*S EENTRO = 0.18590051
eigenvalues EBANDS = -31328.06829043
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00697725 eV
energy without entropy = -1233.19287776 energy(sigma->0) = -1233.06894408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.5956: real time 0.5956
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 123.6853: real time 123.7117
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.5383: real time 1.5472
MIXING: cpu time 0.0974: real time 0.0974
--------------------------------------------
LOOP: cpu time 126.0257: real time 126.0609
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1900369E-03 (-0.1358105E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.8660651 magnetization
Broyden mixing:
rms(total) = 0.12489E-02 rms(broyden)= 0.12488E-02
rms(prec ) = 0.16065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
7.2920 3.3655 2.5276 1.9987 1.8051 1.8051 1.3711 1.2218 1.2218 0.8714
0.8714 0.7323 0.7323 0.4489 0.4489 0.0836 0.2928 0.2862 0.2631 0.1072
0.1051 0.2460 0.2272 0.2272 0.2092 0.2007 0.1365 0.1895 0.1835 0.1745
0.1696 0.1674 0.1603 0.1459 0.1472 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763038.91703485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50335679
PAW double counting = 245379.84571498 -243977.13383202
entropy T*S EENTRO = 0.18592116
eigenvalues EBANDS = -31327.77703824
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00716728 eV
energy without entropy = -1233.19308844 energy(sigma->0) = -1233.06914100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5820: real time 0.5820
SETDIJ: cpu time 0.1022: real time 0.1022
EDDAV: cpu time 123.8423: real time 123.8712
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 1.5555: real time 1.5642
MIXING: cpu time 0.1041: real time 0.1041
--------------------------------------------
LOOP: cpu time 126.1908: real time 126.2284
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.9400526E-04 (-0.9144479E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.8662045 magnetization
Broyden mixing:
rms(total) = 0.51981E-03 rms(broyden)= 0.51952E-03
rms(prec ) = 0.62054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
7.4192 3.4028 2.5855 2.0134 1.8113 1.8113 1.3995 1.2246 1.2246 0.8691
0.8691 0.7174 0.7174 0.4817 0.4319 0.4137 0.3030 0.2918 0.0836 0.2695
0.1072 0.1051 0.2389 0.2335 0.2140 0.2106 0.1951 0.1897 0.1365 0.1811
0.1747 0.1681 0.1681 0.1605 0.1459 0.1472 0.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.09672701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50310417
PAW double counting = 245377.43791620 -243974.72523587
entropy T*S EENTRO = 0.18590901
eigenvalues EBANDS = -31327.59797269
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00726129 eV
energy without entropy = -1233.19317030 energy(sigma->0) = -1233.06923096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.5829: real time 0.5829
SETDIJ: cpu time 0.1033: real time 0.1032
EDDAV: cpu time 105.6390: real time 105.6767
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 2.0161: real time 2.0235
MIXING: cpu time 0.1076: real time 0.1076
--------------------------------------------
LOOP: cpu time 108.4527: real time 108.4976
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.1833896E-04 (-0.1887017E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.8665603 magnetization
Broyden mixing:
rms(total) = 0.48734E-03 rms(broyden)= 0.48729E-03
rms(prec ) = 0.58161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8526
7.5592 3.4585 2.6536 1.8146 1.8146 1.9510 1.6060 1.2322 1.2322 0.8520
0.8520 0.8271 0.8271 0.7325 0.4463 0.4463 0.0836 0.2935 0.2935 0.2694
0.1072 0.1051 0.2414 0.2414 0.2199 0.2199 0.2013 0.2013 0.1885 0.1365
0.1782 0.1739 0.1693 0.1673 0.1603 0.1459 0.1472 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.09704208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50175381
PAW double counting = 245374.58810492 -243971.87932418
entropy T*S EENTRO = 0.18590427
eigenvalues EBANDS = -31327.59242126
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00727963 eV
energy without entropy = -1233.19318390 energy(sigma->0) = -1233.06924772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.5820: real time 0.5818
SETDIJ: cpu time 0.1030: real time 0.1030
EDDAV: cpu time 104.5033: real time 104.5308
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 2.3222: real time 2.3323
MIXING: cpu time 0.1578: real time 0.1578
--------------------------------------------
LOOP: cpu time 107.6718: real time 107.7092
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.2700370E-04 (-0.1649959E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.8669481 magnetization
Broyden mixing:
rms(total) = 0.37691E-03 rms(broyden)= 0.37687E-03
rms(prec ) = 0.45327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
7.6061 3.5052 2.6673 1.8116 1.8116 1.8351 1.8351 1.2373 1.2373 0.8538
0.8538 0.8626 0.8626 0.7354 0.4456 0.4456 0.3377 0.3152 0.0836 0.2886
0.2711 0.1072 0.1051 0.2487 0.2285 0.2285 0.2106 0.2038 0.1937 0.1881
0.1365 0.1774 0.1740 0.1682 0.1682 0.1603 0.1459 0.1472 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.10071679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50000712
PAW double counting = 245371.61654824 -243968.91186493
entropy T*S EENTRO = 0.18590858
eigenvalues EBANDS = -31327.58293374
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00730663 eV
energy without entropy = -1233.19321521 energy(sigma->0) = -1233.06927616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.7227: real time 0.7225
SETDIJ: cpu time 0.1142: real time 0.1141
EDDAV: cpu time 101.9427: real time 101.9627
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.4964: real time 1.5004
MIXING: cpu time 0.1279: real time 0.1278
--------------------------------------------
LOOP: cpu time 104.4069: real time 104.4306
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1123280E-04 (-0.7335260E-07)
number of electron 1972.0000227 magnetization
augmentation part 721.8669738 magnetization
Broyden mixing:
rms(total) = 0.30280E-03 rms(broyden)= 0.30277E-03
rms(prec ) = 0.36926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
7.6923 3.7249 2.6909 2.0884 1.8017 1.8017 1.8736 1.2075 1.2075 1.2144
0.9327 0.9327 0.8411 0.7513 0.7513 0.4475 0.4475 0.0836 0.2992 0.2907
0.2717 0.1072 0.1051 0.2536 0.2390 0.2301 0.2183 0.2097 0.1365 0.1973
0.1922 0.1871 0.1759 0.1728 0.1689 0.1675 0.1603 0.1459 0.1472 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.11185674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49987735
PAW double counting = 245371.34899053 -243968.64374600
entropy T*S EENTRO = 0.18590771
eigenvalues EBANDS = -31327.57223561
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00731786 eV
energy without entropy = -1233.19322557 energy(sigma->0) = -1233.06928710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.6072: real time 0.6072
SETDIJ: cpu time 0.1024: real time 0.1024
EDDAV: cpu time 95.4566: real time 95.4669
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.6181: real time 1.6190
MIXING: cpu time 0.1625: real time 0.1624
--------------------------------------------
LOOP: cpu time 97.9507: real time 97.9618
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.1580385E-04 (-0.1273042E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.8668154 magnetization
Broyden mixing:
rms(total) = 0.24977E-03 rms(broyden)= 0.24972E-03
rms(prec ) = 0.31106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8729
7.7589 3.9448 2.6879 2.3199 1.9933 1.8035 1.8035 1.3873 1.2106 1.2106
0.9134 0.9134 0.8602 0.7659 0.7659 0.4472 0.4472 0.0836 0.2960 0.2821
0.2821 0.2730 0.2545 0.1072 0.1051 0.2381 0.2251 0.2154 0.2045 0.1365
0.1965 0.1890 0.1795 0.1756 0.1731 0.1690 0.1675 0.1603 0.1459 0.1472
0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.13448581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50046600
PAW double counting = 245371.91346395 -243969.20455357
entropy T*S EENTRO = 0.18591066
eigenvalues EBANDS = -31327.55387979
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00733367 eV
energy without entropy = -1233.19324433 energy(sigma->0) = -1233.06930389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.6687: real time 0.6686
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 68.3652: real time 68.3669
DOS: cpu time 0.0035: real time 0.0035
--------------------------------------------
LOOP: cpu time 69.1421: real time 69.1437
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.5693408E-05 (-0.6514037E-07)
number of electron 1972.0000227 magnetization
augmentation part 721.8668154 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511547.86039614
-Hartree energ DENC = -763039.16154327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.50127902
PAW double counting = 245373.28323249 -243970.57075302
entropy T*S EENTRO = 0.18590936
eigenvalues EBANDS = -31327.53120884
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00733936 eV
energy without entropy = -1233.19324872 energy(sigma->0) = -1233.06930915
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
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136 -75.8390 137 -75.5881 138 -75.5933 139 -76.5369 140 -75.4056
141 -71.9627 142 -72.0367
E-fermi : 4.1285 XC(G=0): -8.2324 alpha+bet :-10.0869
k-point 1 : 0.0000 0.0000 0.0000
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-----------------------------------------------------------------------------------------------
0.114E+01 0.900E+01 0.704E+02 -.924E-12 0.253E-11 0.127E-10 -.114E+01 -.905E+01 -.704E+02 -.496E-04 -.107E-02 0.479E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36388 5.43097 5.05355 0.004390 0.149933 0.881854
0.00058 7.66829 5.54092 -0.053200 -0.650758 1.000706
1.36388 1.17041 5.63839 0.011888 0.083095 0.918185
0.00058 3.40773 6.12576 -0.010280 -0.064820 -0.010015
4.09048 5.43097 5.05355 -0.016956 0.125615 0.887581
2.72718 7.66829 5.54092 -0.079470 -0.659341 1.037579
4.09048 1.17041 5.63839 0.010137 0.070488 0.929593
2.72718 3.40773 6.12576 -0.024658 -0.036289 -0.031495
6.81708 5.43097 5.05355 -0.022630 0.144958 0.880217
5.45378 7.66829 5.54092 -0.009964 -0.650003 1.040317
6.81708 1.17041 5.63839 0.001195 0.082369 0.922142
5.45378 3.40773 6.12576 -0.003865 -0.048801 -0.019817
9.54368 5.43097 5.05355 -0.029657 0.143967 0.882096
8.18038 7.66829 5.54092 -0.032014 -0.668826 1.003577
9.54368 1.17041 5.63839 0.010169 0.071950 0.920605
8.18038 3.40773 6.12576 -0.003389 -0.058399 -0.001378
0.00058 14.27322 6.22323 -0.025852 0.240111 0.902125
9.54368 16.51054 6.71060 0.024036 -0.034003 0.095702
0.00058 10.01266 6.80808 -0.012674 0.048987 0.414128
9.54368 12.24998 7.29545 -0.034141 -0.161315 0.095503
0.00058 5.75210 7.39292 -0.024812 0.532871 -0.786184
9.54368 7.98942 7.88029 0.027673 0.025449 -0.326838
0.00058 1.49154 7.97777 0.008633 -0.153312 -0.653177
9.54368 3.72886 8.46514 -0.014592 -0.038348 -0.268079
2.72718 14.27322 6.22323 -0.028280 0.240379 0.906272
1.36388 16.51054 6.71060 0.031930 0.003838 0.107232
2.72718 10.01266 6.80808 -0.003277 0.107644 0.387518
1.36388 12.24998 7.29545 -0.023286 -0.187165 0.104777
2.72718 5.75210 7.39292 -0.019033 0.541815 -0.763896
1.36388 7.98942 7.88029 0.012553 -0.001463 -0.398320
2.72718 1.49154 7.97777 0.011788 -0.169256 -0.663204
1.36388 3.72886 8.46514 -0.008909 -0.045212 -0.236264
5.45378 14.27322 6.22323 -0.020520 0.242463 0.915666
4.09048 16.51054 6.71060 0.023655 -0.001483 0.085693
5.45378 10.01266 6.80808 -0.017814 0.088569 0.400188
4.09048 12.24998 7.29545 -0.027154 -0.188435 0.132985
5.45378 5.75210 7.39292 -0.040889 0.540391 -0.760388
4.09048 7.98942 7.88029 0.020336 -0.031408 -0.534401
5.45378 1.49154 7.97777 0.003910 -0.170773 -0.667434
4.09048 3.72886 8.46514 -0.018848 -0.036471 -0.251362
8.18038 14.27322 6.22323 -0.021240 0.239440 0.900033
6.81708 16.51054 6.71060 0.028221 -0.016872 0.089744
8.18038 10.01266 6.80808 -0.021596 0.067062 0.410484
6.81708 12.24998 7.29545 -0.032138 -0.185073 0.108955
8.18038 5.75210 7.39292 -0.038181 0.530597 -0.762436
6.81708 7.98942 7.88029 0.020011 0.015836 -0.417246
8.18038 1.49154 7.97777 0.003851 -0.156659 -0.665617
6.81708 3.72886 8.46514 -0.021599 -0.050721 -0.257995
9.54368 14.59434 8.56261 0.010184 -0.002997 -0.621259
8.18038 16.83166 9.04998 -0.014738 0.015603 -0.531422
9.54368 10.33378 9.14745 0.021494 -0.082102 -0.614735
8.18038 12.57110 9.63482 0.024178 -0.028026 -0.697586
9.54368 6.07322 9.73230 0.042604 -0.010428 -0.263246
8.18038 8.31055 10.21971 0.068526 0.054226 -0.300770
9.54368 1.81267 10.31711 0.008952 -0.065750 -0.356976
8.18038 4.04999 10.80451 0.000791 0.223376 0.270144
1.36388 14.59434 8.56261 0.011754 -0.006809 -0.614966
0.00058 16.83166 9.04998 -0.012035 0.027871 -0.526716
1.36388 10.33378 9.14745 -0.059688 -0.029434 -0.629340
0.00058 12.57110 9.63482 -0.007076 -0.023118 -0.696424
1.36388 6.07322 9.73230 -0.017218 -0.034622 -0.245339
0.00058 8.31055 10.21971 -0.007944 0.069163 -0.171342
1.36388 1.81267 10.31711 0.032804 -0.046953 -0.351324
0.00058 4.04999 10.80451 -0.015316 0.237126 0.294826
4.09048 14.59434 8.56261 0.007299 -0.003885 -0.598964
2.72718 16.83166 9.04998 -0.024703 0.014688 -0.543378
4.09048 10.33378 9.14745 0.007078 0.009861 -0.669042
2.72718 12.57110 9.63482 -0.004625 -0.026696 -0.716382
4.09048 6.07322 9.73230 0.019693 -0.034624 -0.270788
2.72718 8.31055 10.21971 -0.136531 0.038094 -0.225689
4.09048 1.81267 10.31711 0.007641 -0.073925 -0.323168
2.72718 4.04999 10.80451 -0.028954 0.263097 0.268969
6.81708 14.59434 8.56261 -0.005951 -0.020731 -0.612455
5.45378 16.83166 9.04998 -0.016208 0.022485 -0.547785
6.81708 10.33378 9.14745 0.070931 -0.058460 -0.639097
5.45378 12.57110 9.63482 0.007335 -0.018812 -0.726681
6.81708 6.07322 9.73230 0.058977 -0.030556 -0.260428
5.45378 8.31055 10.21971 0.067110 0.054761 -0.153847
6.81708 1.81267 10.31711 0.023996 -0.075464 -0.326096
5.45378 4.04999 10.80451 0.008245 0.274657 0.238472
8.18038 14.91547 10.90201 -0.014054 -0.003821 0.133291
6.81708 17.15279 11.38931 -0.014858 0.089415 0.200949
8.18038 10.65491 11.48681 -0.035726 -0.133335 0.123603
6.81708 12.89223 11.97421 0.025889 0.326005 0.128877
8.18038 6.39435 12.07171 -0.042419 -0.256050 0.064542
6.81775 8.62934 12.54130 -0.077849 0.005668 -0.005987
8.18289 2.15949 12.62103 -0.004741 -0.007825 0.000870
6.81794 4.34633 13.13129 0.006165 -0.011388 0.008398
0.00058 14.91547 10.90201 0.021909 -0.024106 0.140321
9.54368 17.15279 11.38931 -0.004040 0.086248 0.205142
0.00058 10.65491 11.48681 0.158353 -0.136477 0.161060
9.54368 12.89223 11.97421 0.048930 0.301471 0.200601
0.00058 6.39435 12.07171 0.142206 -0.191588 0.103860
9.54638 8.63996 12.57678 -0.016878 0.070007 0.030673
-0.00055 2.15944 12.62340 -0.008120 0.009296 0.004294
9.54234 4.35383 13.14165 -0.002449 -0.054132 0.025638
2.72718 14.91547 10.90201 0.004443 0.035664 0.099102
1.36388 17.15279 11.38931 -0.037567 0.069888 0.187437
2.72718 10.65491 11.48681 0.081147 -0.179219 0.135291
1.36388 12.89223 11.97421 0.014640 0.308992 0.236270
2.72718 6.39435 12.07171 0.058756 -0.204212 0.024846
1.38079 8.63331 12.55487 0.001874 -0.005420 -0.124356
2.72726 2.16274 12.62451 0.000444 -0.008736 0.002790
1.36085 4.35399 13.14023 -0.001342 -0.014783 0.028230
5.45378 14.91547 10.90201 -0.018648 -0.017829 0.131136
4.09048 17.15279 11.38931 -0.025341 0.081230 0.178434
5.45378 10.65491 11.48681 0.009767 -0.214459 0.153810
4.09048 12.89223 11.97421 -0.004888 0.276711 0.238280
5.45378 6.39435 12.07171 -0.075948 -0.224366 0.099967
4.07439 8.62371 12.48790 0.086335 -0.028786 0.134810
5.45317 2.15894 12.62263 -0.007002 -0.007142 -0.002837
4.09076 4.35587 13.13638 -0.004899 -0.007787 0.005028
6.82945 15.26964 13.22041 -0.001230 -0.014107 0.000607
6.82298 0.12085 13.64795 0.000015 -0.019952 0.000683
6.82847 10.97931 13.76551 -0.029827 -0.048181 -0.001477
5.45768 13.19236 14.16013 0.009656 -0.018967 -0.029012
6.84475 6.77306 14.26986 0.035159 0.026187 -0.037180
5.47040 8.94966 14.84446 0.225838 0.276754 1.738294
6.82114 2.39802 14.82812 0.003410 -0.015623 -0.005307
9.55714 15.26428 13.21461 -0.007701 -0.002661 0.000127
9.54736 0.11867 13.64936 0.002091 -0.010990 -0.007666
9.54934 10.95744 13.79591 0.007555 0.223276 -0.035659
8.18670 13.20507 14.16624 0.008418 0.013177 0.030917
9.55973 6.82189 14.28437 -0.004230 -0.298252 -0.026292
8.20891 8.96798 14.82708 0.043679 -0.032238 -0.248561
9.55686 2.39463 14.82919 -0.010862 0.012082 -0.001456
1.37786 15.26927 13.21990 -0.011582 -0.024564 0.000683
1.36636 0.12084 13.64770 0.010229 -0.002762 -0.011350
1.37724 10.96531 13.78031 0.026366 -0.042450 -0.011477
-0.00279 13.20783 14.16619 0.011251 -0.025038 0.007441
1.37790 6.80664 14.28588 -0.067616 0.008093 -0.052693
-0.01836 8.97613 14.82744 -0.109525 -0.066726 -0.185255
1.36959 2.39832 14.82892 0.027811 -0.007953 -0.007924
4.10619 15.26834 13.21696 -0.017350 -0.003021 0.015431
4.09430 0.11923 13.64940 0.005126 -0.007133 -0.002249
4.09038 10.95718 13.77034 0.002403 -0.204452 -0.017143
2.72724 13.20435 14.15982 -0.019937 -0.017484 -0.034248
4.07722 6.80256 14.27644 -0.005856 0.123199 -0.052782
2.70349 9.01576 15.00896 -0.192591 0.171822 1.562387
4.10937 2.39428 14.82922 -0.007609 -0.004074 0.001528
2.57195 9.25247 16.74365 -0.052403 -0.276639 -1.656846
5.67066 9.22054 16.55382 0.193162 -0.144691 -0.710969
-----------------------------------------------------------------------------------
total drift: 0.001886 -0.046928 0.107357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1233.0073393602 eV
energy without entropy= -1233.1932487199 energy(sigma->0) = -1233.06930915
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.1245: real time 1.1240
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8127.7689: real time 8129.6162
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 5.426 11.628
2 0.232 5.976 5.404 11.612
3 0.230 5.976 5.418 11.624
4 0.248 6.025 5.364 11.637
5 0.229 5.973 5.426 11.628
6 0.232 5.976 5.405 11.612
7 0.231 5.976 5.417 11.624
8 0.248 6.025 5.365 11.637
9 0.229 5.972 5.426 11.628
10 0.231 5.976 5.405 11.612
11 0.231 5.976 5.417 11.624
12 0.248 6.025 5.364 11.637
13 0.229 5.972 5.427 11.629
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 5.360 11.634
19 0.236 6.003 5.389 11.628
20 0.248 6.028 5.362 11.638
21 0.246 6.062 5.354 11.662
22 0.246 6.061 5.363 11.671
23 0.247 6.059 5.366 11.672
24 0.246 6.065 5.370 11.680
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 6.062 5.362 11.670
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 5.362 11.638
37 0.246 6.062 5.354 11.662
38 0.247 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 5.359 11.634
43 0.236 6.003 5.388 11.628
44 0.248 6.028 5.362 11.638
45 0.246 6.062 5.354 11.662
46 0.247 6.062 5.362 11.670
47 0.247 6.059 5.366 11.672
48 0.246 6.065 5.370 11.681
49 0.248 6.059 5.367 11.673
50 0.246 6.064 5.371 11.680
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 0.249 6.064 5.372 11.685
55 0.250 6.066 5.379 11.695
56 0.249 6.068 5.364 11.681
57 0.248 6.059 5.367 11.673
58 0.246 6.063 5.371 11.680
59 0.247 6.062 5.367 11.676
60 0.247 6.063 5.374 11.684
61 0.249 6.064 5.373 11.685
62 0.248 6.064 5.370 11.682
63 0.250 6.066 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 0.250 6.068 5.373 11.692
71 0.250 6.066 5.379 11.694
72 0.249 6.068 5.364 11.680
73 0.248 6.059 5.367 11.673
74 0.246 6.063 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 6.068 5.372 11.690
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 0.251 6.069 5.372 11.693
83 0.247 6.068 5.376 11.691
84 0.256 6.073 5.376 11.704
85 0.252 6.071 5.376 11.699
86 0.253 6.074 5.377 11.704
87 0.259 6.077 5.375 11.711
88 0.244 6.034 5.381 11.659
89 0.246 6.065 5.374 11.685
90 0.252 6.069 5.372 11.693
91 0.247 6.067 5.376 11.689
92 0.255 6.071 5.375 11.701
93 0.251 6.069 5.374 11.695
94 0.255 6.077 5.375 11.707
95 0.259 6.077 5.375 11.711
96 0.241 6.031 5.381 11.653
97 0.246 6.065 5.374 11.685
98 0.251 6.069 5.371 11.692
99 0.249 6.070 5.376 11.695
100 0.255 6.072 5.375 11.702
101 0.254 6.073 5.373 11.700
102 0.252 6.072 5.374 11.698
103 0.258 6.077 5.375 11.710
104 0.242 6.032 5.379 11.653
105 0.246 6.065 5.374 11.685
106 0.252 6.070 5.371 11.692
107 0.248 6.069 5.377 11.693
108 0.255 6.073 5.374 11.702
109 0.253 6.071 5.374 11.697
110 0.254 6.073 5.384 11.712
111 0.259 6.078 5.376 11.713
112 0.242 6.032 5.379 11.654
113 0.251 6.033 5.375 11.659
114 0.245 6.018 5.399 11.661
115 0.251 6.033 5.385 11.669
116 0.243 5.991 5.431 11.665
117 0.240 5.993 5.430 11.663
118 0.280 6.100 5.312 11.693
119 0.236 5.934 5.494 11.664
120 0.252 6.034 5.375 11.661
121 0.244 6.018 5.400 11.662
122 0.254 6.036 5.377 11.667
123 0.243 5.990 5.432 11.666
124 0.250 6.000 5.416 11.666
125 0.232 5.982 5.455 11.668
126 0.235 5.934 5.496 11.665
127 0.252 6.033 5.375 11.659
128 0.244 6.017 5.400 11.661
129 0.251 6.034 5.379 11.664
130 0.243 5.990 5.431 11.664
131 0.241 5.995 5.423 11.658
132 0.236 5.985 5.449 11.670
133 0.235 5.934 5.495 11.664
134 0.251 6.033 5.375 11.659
135 0.244 6.018 5.399 11.661
136 0.247 6.033 5.380 11.661
137 0.242 5.991 5.430 11.664
138 0.237 5.992 5.429 11.658
139 0.270 6.077 5.302 11.649
140 0.236 5.934 5.493 11.663
141 1.308 2.677 0.009 3.994
142 1.308 2.684 0.010 4.002
--------------------------------------------------
tot 37.02 850.61 753.79 1641.42
total amount of memory used by VASP MPI-rank0 859271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43548. 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): 8527.781
User time (sec): 7334.000
System time (sec): 1193.781
Elapsed time (sec): 8532.078
Maximum memory used (kb): 1381336.
Average memory used (kb): 0.
Minor page faults: 1413349
Major page faults: 0
Voluntary context switches: 96429