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 07:22:54
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 0.335- 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 0.335- 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 0.335- 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 0.335- 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 0.486- 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 2.68 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 0.486- 72 2.66 64 2.66 32 2.66 30 2.66 62 2.66 70 2.66 53 2.73 69 2.73
29 2.73 21 2.73 93 2.73 101 2.73
62 0.060 0.479 0.511- 91 2.66 93 2.66 61 2.66 53 2.66 51 2.66 59 2.66 54 2.73 70 2.73
30 2.73 22 2.73 94 2.73 102 2.73
63 0.138 0.104 0.516- 32 2.66 58 2.66 98 2.66 90 2.66 64 2.66 72 2.66 103 2.70 95 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 0.486- 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- 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 110 2.71 102 2.72
62 2.73 78 2.73 38 2.73 30 2.73
71 0.388 0.104 0.516- 40 2.66 66 2.66 106 2.66 98 2.66 72 2.66 80 2.66 111 2.70 103 2.70
39 2.73 31 2.73 79 2.73 63 2.73
72 0.279 0.233 0.540- 103 2.62 61 2.66 69 2.66 71 2.66 63 2.66 101 2.66 112 2.71 104 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 0.486- 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 2.70 86 2.70
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 2.66 111 2.70 87 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 2.71
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 2.70 120 2.72
89 2.73 105 2.73 49 2.73 73 2.73
82 0.749 0.988 0.569- 113 2.62 114 2.66 121 2.66 81 2.66 105 2.66 79 2.66 55 2.66 87 2.67
50 2.73 74 2.73 106 2.73 90 2.73
83 0.827 0.614 0.574- 86 2.64 54 2.66 52 2.66 84 2.66 92 2.66 94 2.67 115 2.68 122 2.70
51 2.73 75 2.73 91 2.73 107 2.73
84 0.718 0.743 0.599- 116 2.59 123 2.60 115 2.64 105 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 0.603- 117 2.62 86 2.64 124 2.65 54 2.66 56 2.66 94 2.67 88 2.68 96 2.68
93 2.73 109 2.73 53 2.73 77 2.73
86 0.689 0.497 0.626- 117 2.54 83 2.64 85 2.64 115 2.66 107 2.66 109 2.66 54 2.68 125 2.68
78 2.70 94 2.71 118 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 2.70 111 2.73 95 2.73
88 0.656 0.251 0.656- 119 2.59 111 2.63 87 2.63 109 2.68 85 2.68 117 2.71 80 2.71 56 2.71
112 2.73 96 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- 62 2.66 60 2.66 92 2.66 100 2.66 94 2.66 102 2.67 122 2.69 129 2.70
59 2.73 51 2.73 83 2.73 99 2.73
92 0.968 0.743 0.599- 123 2.60 130 2.60 122 2.64 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 0.603- 124 2.63 131 2.65 62 2.66 64 2.66 94 2.67 104 2.67 102 2.67 96 2.68
85 2.73 101 2.73 61 2.73 53 2.73
94 0.938 0.497 0.628- 124 2.51 125 2.63 122 2.64 132 2.64 91 2.66 93 2.67 83 2.67 85 2.67
86 2.71 102 2.73 62 2.73 54 2.74
95 0.016 0.125 0.631- 126 2.60 133 2.61 64 2.62 96 2.63 104 2.63 121 2.66 128 2.66 90 2.67
63 2.70 55 2.70 103 2.72 87 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 2.71 56 2.72 64 2.72
88 2.73 104 2.73
97 0.357 0.859 0.545- 98 2.66 106 2.66 108 2.66 100 2.66 68 2.66 66 2.66 127 2.70 134 2.72
89 2.73 105 2.73 65 2.73 57 2.73
98 0.249 0.988 0.569- 127 2.62 128 2.66 135 2.66 97 2.66 89 2.66 63 2.66 71 2.66 103 2.67
66 2.73 58 2.73 106 2.73 90 2.73
99 0.327 0.614 0.574- 102 2.66 110 2.66 70 2.66 68 2.66 100 2.66 108 2.66 136 2.67 129 2.68
67 2.73 59 2.73 91 2.73 107 2.73
100 0.218 0.743 0.599- 137 2.60 130 2.60 129 2.65 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 0.603- 138 2.62 131 2.63 110 2.65 102 2.66 70 2.66 72 2.66 104 2.67 112 2.68
93 2.73 109 2.73 69 2.73 61 2.73
102 0.188 0.497 0.628- 131 2.51 129 2.63 99 2.66 132 2.66 101 2.66 91 2.67 93 2.67 110 2.72
70 2.72 94 2.73 62 2.73 139 2.83
103 0.265 0.124 0.631- 133 2.60 140 2.61 72 2.62 112 2.63 104 2.64 128 2.66 135 2.66 98 2.67
63 2.70 71 2.70 95 2.72 111 2.73
104 0.156 0.251 0.657- 133 2.59 95 2.63 103 2.64 93 2.67 101 2.67 64 2.72 131 2.72 72 2.72
96 2.73 112 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 2.62 135 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 2.66 86 2.66 78 2.66 76 2.66 108 2.66 84 2.66 136 2.68 115 2.69
75 2.73 67 2.73 83 2.73 99 2.73
108 0.468 0.743 0.599- 137 2.60 116 2.60 136 2.62 97 2.66 105 2.66 107 2.66 99 2.66 134 2.69
84 2.73 100 2.73 76 2.73 68 2.73
109 0.546 0.368 0.603- 138 2.62 117 2.64 110 2.65 86 2.66 78 2.66 80 2.66 88 2.68 112 2.68
85 2.73 101 2.73 77 2.73 69 2.73
110 0.437 0.497 0.627- 138 2.54 109 2.65 101 2.65 107 2.66 99 2.66 136 2.66 78 2.70 70 2.71
118 2.71 102 2.72 86 2.74 139 2.86
111 0.516 0.124 0.631- 140 2.60 119 2.61 80 2.62 112 2.63 88 2.63 135 2.66 114 2.66 106 2.67
79 2.70 71 2.70 87 2.73 103 2.73
112 0.406 0.251 0.656- 140 2.59 111 2.63 103 2.63 109 2.68 101 2.68 138 2.68 80 2.71 72 2.71
88 2.73 104 2.73
113 0.736 0.879 0.661- 82 2.62 121 2.63 114 2.64 123 2.64 116 2.66 84 2.68 81 2.70 105 2.72
134 2.72 120 2.73
114 0.626 0.007 0.682- 119 2.56 134 2.63 113 2.64 87 2.66 82 2.66 111 2.66 106 2.66 121 2.72
135 2.73
115 0.705 0.632 0.689- 125 2.63 116 2.64 84 2.64 123 2.65 86 2.66 118 2.67 83 2.68 107 2.69
122 2.73 136 2.74
116 0.596 0.760 0.708- 84 2.59 108 2.60 136 2.63 115 2.64 134 2.66 113 2.66 123 2.73 137 2.73
117 0.676 0.392 0.714- 86 2.54 118 2.61 125 2.61 85 2.62 109 2.64 88 2.71 124 2.73 138 2.75
118 0.564 0.515 0.743- 142 1.92 117 2.61 138 2.63 115 2.67 136 2.69 110 2.71 139 2.72 86 2.73
125 2.75
119 0.643 0.138 0.741- 114 2.56 88 2.59 87 2.60 111 2.61 140 2.72 126 2.73
120 0.986 0.879 0.661- 90 2.63 128 2.63 130 2.64 121 2.65 123 2.65 92 2.68 89 2.70 81 2.72
113 2.73 127 2.73
121 0.876 0.007 0.682- 126 2.56 113 2.63 120 2.65 90 2.66 82 2.66 87 2.66 95 2.66 114 2.72
128 2.73
122 0.955 0.632 0.689- 125 2.61 132 2.62 94 2.64 130 2.64 92 2.64 123 2.65 91 2.69 83 2.70
115 2.73 129 2.74
123 0.846 0.761 0.708- 92 2.60 84 2.60 113 2.64 122 2.65 120 2.65 115 2.65 130 2.72 116 2.73
124 0.926 0.392 0.714- 94 2.51 132 2.60 125 2.60 93 2.63 85 2.65 96 2.71 131 2.72 117 2.73
125 0.817 0.517 0.740- 124 2.60 122 2.61 117 2.61 94 2.63 115 2.63 86 2.68 132 2.69 118 2.75
126 0.893 0.138 0.741- 121 2.56 96 2.59 95 2.60 87 2.61 133 2.72 119 2.73
127 0.237 0.879 0.661- 98 2.62 135 2.63 137 2.64 128 2.64 130 2.66 100 2.68 97 2.70 89 2.72
134 2.73 120 2.73
128 0.126 0.007 0.682- 133 2.57 120 2.63 127 2.64 103 2.66 98 2.66 90 2.66 95 2.66 121 2.73
135 2.73
129 0.206 0.631 0.689- 102 2.63 132 2.63 137 2.64 100 2.65 130 2.67 99 2.68 139 2.70 91 2.70
136 2.71 122 2.74
130 0.095 0.761 0.708- 100 2.60 92 2.60 120 2.64 122 2.64 127 2.66 129 2.67 137 2.72 123 2.72
131 0.175 0.393 0.714- 102 2.51 132 2.61 101 2.63 93 2.65 139 2.65 138 2.71 104 2.72 124 2.72
132 0.064 0.517 0.741- 124 2.60 131 2.61 122 2.62 129 2.63 94 2.64 102 2.66 125 2.69 139 2.75
133 0.143 0.138 0.741- 128 2.57 104 2.59 103 2.60 95 2.61 126 2.72 140 2.73
134 0.487 0.880 0.661- 106 2.62 114 2.63 135 2.64 116 2.66 137 2.66 108 2.69 105 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 2.64 106 2.66 111 2.66 98 2.66 103 2.66 114 2.73
128 2.73
136 0.454 0.633 0.688- 108 2.62 116 2.63 137 2.63 110 2.66 99 2.67 107 2.68 118 2.69 129 2.71
139 2.73 115 2.74
137 0.345 0.760 0.708- 100 2.60 108 2.60 136 2.63 127 2.64 129 2.64 134 2.66 130 2.72 116 2.73
138 0.424 0.390 0.714- 110 2.54 101 2.62 109 2.62 118 2.63 112 2.68 139 2.69 131 2.71 117 2.75
139 0.316 0.517 0.751- 141 2.09 131 2.65 138 2.69 129 2.70 118 2.72 136 2.73 132 2.75 102 2.83
110 2.86
140 0.394 0.138 0.741- 135 2.56 112 2.59 111 2.60 103 2.61 119 2.72 133 2.73
141 0.379 0.526 0.849- 142 1.40 139 2.09
142 0.504 0.535 0.831- 141 1.40 118 1.92
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)
0.164130660 0.312834350 0.252557320
0.055237290 0.441687370 0.276925820
0.133458620 0.067457970 0.281799320
0.024565240 0.196310990 0.306167820
0.414130660 0.312834350 0.252557320
0.305237290 0.441687370 0.276925820
0.383458620 0.067457970 0.281799320
0.274565240 0.196310990 0.306167820
0.664130660 0.312834350 0.252557320
0.555237290 0.441687370 0.276925820
0.633458620 0.067457970 0.281799320
0.524565240 0.196310990 0.306167820
0.914130660 0.312834350 0.252557320
0.805237290 0.441687370 0.276925820
0.883458620 0.067457970 0.281799320
0.774565240 0.196310990 0.306167820
0.102786570 0.822081590 0.311041320
0.993893190 0.950934610 0.335409820
0.072114520 0.576705210 0.340283820
0.963221150 0.705558230 0.364652320
0.041442470 0.331328830 0.369525820
0.932549100 0.460181850 0.393894320
0.010770430 0.085952450 0.398768320
0.901877050 0.214805470 0.423136820
0.352786570 0.822081590 0.311041320
0.243893190 0.950934610 0.335409820
0.322114520 0.576705210 0.340283820
0.213221150 0.705558230 0.364652320
0.291442470 0.331328830 0.369525820
0.182549100 0.460181850 0.393894320
0.260770430 0.085952450 0.398768320
0.151877050 0.214805470 0.423136820
0.602786570 0.822081590 0.311041320
0.493893190 0.950934610 0.335409820
0.572114520 0.576705210 0.340283820
0.463221150 0.705558230 0.364652320
0.541442470 0.331328830 0.369525820
0.432549100 0.460181850 0.393894320
0.510770430 0.085952450 0.398768320
0.401877050 0.214805470 0.423136820
0.852786570 0.822081590 0.311041320
0.743893190 0.950934610 0.335409820
0.822114520 0.576705210 0.340283820
0.713221150 0.705558230 0.364652320
0.791442470 0.331328830 0.369525820
0.682549100 0.460181850 0.393894320
0.760770430 0.085952450 0.398768320
0.651877050 0.214805470 0.423136820
0.980098380 0.840576070 0.428010320
0.871205010 0.969429090 0.452378820
0.949426330 0.595199690 0.457252320
0.840532960 0.724052710 0.481620820
0.918754280 0.349823320 0.486494820
0.809860910 0.478676330 0.510865320
0.888082240 0.104446940 0.515735320
0.779188860 0.233299950 0.540105320
0.230098380 0.840576070 0.428010320
0.121205010 0.969429090 0.452378820
0.199426330 0.595199690 0.457252320
0.090532960 0.724052710 0.481620820
0.168754280 0.349823320 0.486494820
0.059860910 0.478676330 0.510865320
0.138082240 0.104446940 0.515735320
0.029188860 0.233299950 0.540105320
0.480098380 0.840576070 0.428010320
0.371205010 0.969429090 0.452378820
0.449426330 0.595199690 0.457252320
0.340532960 0.724052710 0.481620820
0.418754280 0.349823320 0.486494820
0.309860910 0.478676330 0.510865320
0.388082240 0.104446940 0.515735320
0.279188860 0.233299950 0.540105320
0.730098380 0.840576070 0.428010320
0.621205010 0.969429090 0.452378820
0.699426330 0.595199690 0.457252320
0.590532960 0.724052710 0.481620820
0.668754280 0.349823320 0.486494820
0.559860910 0.478676330 0.510865320
0.638082240 0.104446940 0.515735320
0.529188860 0.233299950 0.540105320
0.857410190 0.859070560 0.544980320
0.748516820 0.987923570 0.569345320
0.826738140 0.613694180 0.574220320
0.717844770 0.742547190 0.598590320
0.796066090 0.368317800 0.603465320
0.689021580 0.496904850 0.625894530
0.765588570 0.124429030 0.631007400
0.656340080 0.250591540 0.656438920
0.107410190 0.859070560 0.544980320
0.998516820 0.987923570 0.569345320
0.076738140 0.613694180 0.574220320
0.967844770 0.742547190 0.598590320
0.046066090 0.368317800 0.603465320
0.937624420 0.497285670 0.628328310
0.015748660 0.124523090 0.631026070
0.906299460 0.250701040 0.656810770
0.357410190 0.859070560 0.544980320
0.248516820 0.987923570 0.569345320
0.326738140 0.613694180 0.574220320
0.217844770 0.742547190 0.598590320
0.296066090 0.368317800 0.603465320
0.188103490 0.497466760 0.627951050
0.265327540 0.124367810 0.631031190
0.156299810 0.250983860 0.656767000
0.607410190 0.859070560 0.544980320
0.498516820 0.987923570 0.569345320
0.576738140 0.613694180 0.574220320
0.467844770 0.742547190 0.598590320
0.546066090 0.368317800 0.603465320
0.437352120 0.496675560 0.626569940
0.515659380 0.124448080 0.630871250
0.406456490 0.250552320 0.656493650
0.736300470 0.879460870 0.660767180
0.626334320 0.007028620 0.682329070
0.704598040 0.631670770 0.688833430
0.595577050 0.759710690 0.708081100
0.675884890 0.391975130 0.714157850
0.564390790 0.515215490 0.742661920
0.642872310 0.138135680 0.741344270
0.986267870 0.879251660 0.660637200
0.876058110 0.006934350 0.682326380
0.954719390 0.631902190 0.689475490
0.845612730 0.760778300 0.708276010
0.925789600 0.392112350 0.714416690
0.817082630 0.516735310 0.739957040
0.893439190 0.137670640 0.741365100
0.236589800 0.879460770 0.660724170
0.126095320 0.006898340 0.682343300
0.205575840 0.631111680 0.689346780
0.095324100 0.760638930 0.708254120
0.175382850 0.392841930 0.714389810
0.064196800 0.517045640 0.740590980
0.143084680 0.138168230 0.741350330
0.486634070 0.879609610 0.660771510
0.376217500 0.006963230 0.682259250
0.453838570 0.632693600 0.688065680
0.345021500 0.760456010 0.708136850
0.423724120 0.390099280 0.713653870
0.315519300 0.516748090 0.751028340
0.393714800 0.137667060 0.741345460
0.379319330 0.525571020 0.849229950
0.503615940 0.535063940 0.830516480
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)
0.16413066 0.31283435 0.25255732
0.05523729 0.44168737 0.27692582
0.13345862 0.06745797 0.28179932
0.02456524 0.19631099 0.30616782
0.41413066 0.31283435 0.25255732
0.30523729 0.44168737 0.27692582
0.38345862 0.06745797 0.28179932
0.27456524 0.19631099 0.30616782
0.66413066 0.31283435 0.25255732
0.55523729 0.44168737 0.27692582
0.63345862 0.06745797 0.28179932
0.52456524 0.19631099 0.30616782
0.91413066 0.31283435 0.25255732
0.80523729 0.44168737 0.27692582
0.88345862 0.06745797 0.28179932
0.77456524 0.19631099 0.30616782
0.10278657 0.82208159 0.31104132
0.99389319 0.95093461 0.33540982
0.07211452 0.57670521 0.34028382
0.96322115 0.70555823 0.36465232
0.04144247 0.33132883 0.36952582
0.93254910 0.46018185 0.39389432
0.01077043 0.08595245 0.39876832
0.90187705 0.21480547 0.42313682
0.35278657 0.82208159 0.31104132
0.24389319 0.95093461 0.33540982
0.32211452 0.57670521 0.34028382
0.21322115 0.70555823 0.36465232
0.29144247 0.33132883 0.36952582
0.18254910 0.46018185 0.39389432
0.26077043 0.08595245 0.39876832
0.15187705 0.21480547 0.42313682
0.60278657 0.82208159 0.31104132
0.49389319 0.95093461 0.33540982
0.57211452 0.57670521 0.34028382
0.46322115 0.70555823 0.36465232
0.54144247 0.33132883 0.36952582
0.43254910 0.46018185 0.39389432
0.51077043 0.08595245 0.39876832
0.40187705 0.21480547 0.42313682
0.85278657 0.82208159 0.31104132
0.74389319 0.95093461 0.33540982
0.82211452 0.57670521 0.34028382
0.71322115 0.70555823 0.36465232
0.79144247 0.33132883 0.36952582
0.68254910 0.46018185 0.39389432
0.76077043 0.08595245 0.39876832
0.65187705 0.21480547 0.42313682
0.98009838 0.84057607 0.42801032
0.87120501 0.96942909 0.45237882
0.94942633 0.59519969 0.45725232
0.84053296 0.72405271 0.48162082
0.91875428 0.34982332 0.48649482
0.80986091 0.47867633 0.51086532
0.88808224 0.10444694 0.51573532
0.77918886 0.23329995 0.54010532
0.23009838 0.84057607 0.42801032
0.12120501 0.96942909 0.45237882
0.19942633 0.59519969 0.45725232
0.09053296 0.72405271 0.48162082
0.16875428 0.34982332 0.48649482
0.05986091 0.47867633 0.51086532
0.13808224 0.10444694 0.51573532
0.02918886 0.23329995 0.54010532
0.48009838 0.84057607 0.42801032
0.37120501 0.96942909 0.45237882
0.44942633 0.59519969 0.45725232
0.34053296 0.72405271 0.48162082
0.41875428 0.34982332 0.48649482
0.30986091 0.47867633 0.51086532
0.38808224 0.10444694 0.51573532
0.27918886 0.23329995 0.54010532
0.73009838 0.84057607 0.42801032
0.62120501 0.96942909 0.45237882
0.69942633 0.59519969 0.45725232
0.59053296 0.72405271 0.48162082
0.66875428 0.34982332 0.48649482
0.55986091 0.47867633 0.51086532
0.63808224 0.10444694 0.51573532
0.52918886 0.23329995 0.54010532
0.85741019 0.85907056 0.54498032
0.74851682 0.98792357 0.56934532
0.82673814 0.61369418 0.57422032
0.71784477 0.74254719 0.59859032
0.79606609 0.36831780 0.60346532
0.68902158 0.49690485 0.62589453
0.76558857 0.12442903 0.63100740
0.65634008 0.25059154 0.65643892
0.10741019 0.85907056 0.54498032
0.99851682 0.98792357 0.56934532
0.07673814 0.61369418 0.57422032
0.96784477 0.74254719 0.59859032
0.04606609 0.36831780 0.60346532
0.93762442 0.49728567 0.62832831
0.01574866 0.12452309 0.63102607
0.90629946 0.25070104 0.65681077
0.35741019 0.85907056 0.54498032
0.24851682 0.98792357 0.56934532
0.32673814 0.61369418 0.57422032
0.21784477 0.74254719 0.59859032
0.29606609 0.36831780 0.60346532
0.18810349 0.49746676 0.62795105
0.26532754 0.12436781 0.63103119
0.15629981 0.25098386 0.65676700
0.60741019 0.85907056 0.54498032
0.49851682 0.98792357 0.56934532
0.57673814 0.61369418 0.57422032
0.46784477 0.74254719 0.59859032
0.54606609 0.36831780 0.60346532
0.43735212 0.49667556 0.62656994
0.51565938 0.12444808 0.63087125
0.40645649 0.25055232 0.65649365
0.73630047 0.87946087 0.66076718
0.62633432 0.00702862 0.68232907
0.70459804 0.63167077 0.68883343
0.59557705 0.75971069 0.70808110
0.67588489 0.39197513 0.71415785
0.56439079 0.51521549 0.74266192
0.64287231 0.13813568 0.74134427
0.98626787 0.87925166 0.66063720
0.87605811 0.00693435 0.68232638
0.95471939 0.63190219 0.68947549
0.84561273 0.76077830 0.70827601
0.92578960 0.39211235 0.71441669
0.81708263 0.51673531 0.73995704
0.89343919 0.13767064 0.74136510
0.23658980 0.87946077 0.66072417
0.12609532 0.00689834 0.68234330
0.20557584 0.63111168 0.68934678
0.09532410 0.76063893 0.70825412
0.17538285 0.39284193 0.71438981
0.06419680 0.51704564 0.74059098
0.14308468 0.13816823 0.74135033
0.48663407 0.87960961 0.66077151
0.37621750 0.00696323 0.68225925
0.45383857 0.63269360 0.68806568
0.34502150 0.76045601 0.70813685
0.42372412 0.39009928 0.71365387
0.31551930 0.51674809 0.75102834
0.39371480 0.13766706 0.74134546
0.37931933 0.52557102 0.84922995
0.50361594 0.53506394 0.83051648
position of ions in cartesian coordinates (Angst):
1.36358941 5.43185617 5.05114640
0.00029020 7.66917784 5.53851640
1.36358804 1.17129718 5.63598640
0.00028872 3.40861885 6.12335640
4.09018941 5.43185617 5.05114640
2.72689020 7.66917784 5.53851640
4.09018804 1.17129718 5.63598640
2.72688872 3.40861885 6.12335640
6.81678941 5.43185617 5.05114640
5.45349020 7.66917784 5.53851640
6.81678804 1.17129718 5.63598640
5.45348872 3.40861885 6.12335640
9.54338941 5.43185617 5.05114640
8.18009020 7.66917784 5.53851640
9.54338804 1.17129718 5.63598640
8.18008872 3.40861885 6.12335640
0.00029247 14.27410051 6.22082640
9.54339315 16.51142219 6.70819640
0.00029100 10.01354152 6.80567640
9.54339179 12.25086319 7.29304640
0.00028952 5.75298253 7.39051640
9.54339031 7.99030420 7.87788640
0.00028815 1.49242353 7.97536640
9.54338883 3.72974521 8.46273640
2.72689247 14.27410051 6.22082640
1.36359315 16.51142219 6.70819640
2.72689100 10.01354152 6.80567640
1.36359179 12.25086319 7.29304640
2.72688952 5.75298253 7.39051640
1.36359031 7.99030420 7.87788640
2.72688815 1.49242353 7.97536640
1.36358883 3.72974521 8.46273640
5.45349247 14.27410051 6.22082640
4.09019315 16.51142219 6.70819640
5.45349100 10.01354152 6.80567640
4.09019179 12.25086319 7.29304640
5.45348952 5.75298253 7.39051640
4.09019031 7.99030420 7.87788640
5.45348815 1.49242353 7.97536640
4.09018883 3.72974521 8.46273640
8.18009247 14.27410051 6.22082640
6.81679315 16.51142219 6.70819640
8.18009100 10.01354152 6.80567640
6.81679179 12.25086319 7.29304640
8.18008952 5.75298253 7.39051640
6.81679031 7.99030420 7.87788640
8.18008815 1.49242353 7.97536640
6.81678883 3.72974521 8.46273640
9.54339258 14.59522687 8.56020640
8.18009337 16.83254854 9.04757640
9.54339111 10.33466788 9.14504640
8.18009189 12.57198955 9.63241640
9.54338961 6.07410906 9.72989640
8.18009042 8.31143056 10.21730640
9.54338825 1.81355006 10.31470640
8.18008894 4.05087156 10.80210640
1.36359258 14.59522687 8.56020640
0.00029337 16.83254854 9.04757640
1.36359111 10.33466788 9.14504640
0.00029189 12.57198955 9.63241640
1.36358961 6.07410906 9.72989640
0.00029042 8.31143056 10.21730640
1.36358825 1.81355006 10.31470640
0.00028894 4.05087156 10.80210640
4.09019258 14.59522687 8.56020640
2.72689337 16.83254854 9.04757640
4.09019111 10.33466788 9.14504640
2.72689189 12.57198955 9.63241640
4.09018961 6.07410906 9.72989640
2.72689042 8.31143056 10.21730640
4.09018825 1.81355006 10.31470640
2.72688894 4.05087156 10.80210640
6.81679258 14.59522687 8.56020640
5.45349337 16.83254854 9.04757640
6.81679111 10.33466788 9.14504640
5.45349189 12.57198955 9.63241640
6.81678961 6.07410906 9.72989640
5.45349042 8.31143056 10.21730640
6.81678825 1.81355006 10.31470640
5.45348894 4.05087156 10.80210640
8.18009268 14.91635340 10.89960640
6.81679348 17.15367490 11.38690640
8.18009120 10.65579441 11.48440640
6.81679200 12.89311591 11.97180640
8.18008972 6.39523541 12.06930640
6.83731751 8.62793895 12.51789060
8.18018182 2.16050633 12.62014800
6.81667748 4.35111171 13.12877840
0.00029268 14.91635340 10.89960640
9.54339348 17.15367490 11.38690640
0.00029120 10.65579441 11.48440640
9.54339200 12.89311591 11.97180640
0.00028972 6.39523541 12.06930640
9.54816036 8.63455127 12.56656620
0.00199959 2.16213953 12.62052140
9.54268518 4.35301299 13.13621540
2.72689268 14.91635340 10.89960640
1.36359348 17.15367490 11.38690640
2.72689120 10.65579441 11.48440640
1.36359200 12.89311591 11.97180640
2.72688972 6.39523541 12.06930640
1.37333841 8.63769560 12.55902100
2.72421838 2.15944335 12.62062380
1.36250343 4.35792370 13.13534000
5.45349268 14.91635340 10.89960640
4.09019348 17.15367490 11.38690640
5.45349120 10.65579441 11.48440640
4.09019200 12.89311591 11.97180640
5.45348972 6.39523541 12.06930640
4.09282231 8.62395771 12.53139880
5.45432813 2.16083710 12.61742500
4.09140057 4.35043071 13.12987300
6.83142364 15.27039774 13.21534360
6.82147055 0.12204048 13.64658140
6.82347504 10.96792845 13.77666860
5.45989244 13.19113198 14.16162200
6.83709359 6.80600621 14.28315700
5.45308148 8.94587323 14.85323840
6.82310301 2.39849986 14.82688540
9.55795331 15.26676515 13.21274400
9.54518661 0.12040363 13.64652760
9.55108303 10.97194668 13.78950980
8.18542612 13.20966928 14.16552020
9.56246724 6.80838881 14.28833380
8.20696780 8.97226242 14.79914080
9.55651961 2.39042520 14.82730200
1.38137932 15.27039600 13.21448340
1.36584153 0.11977838 13.64686600
1.38170152 10.95822077 13.78693560
0.00266821 13.20724934 14.16508240
1.37723643 6.82105677 14.28779620
-0.00472929 8.97765079 14.81181960
1.37217482 2.39906504 14.82700660
4.10825924 15.27298037 13.21543020
4.09368561 0.12090509 13.64518500
4.08719753 10.98568822 13.76131360
2.72621730 13.20407324 14.16273700
4.08948470 6.77343514 14.27307740
2.73670008 8.97248432 15.02056680
4.10633041 2.39036304 14.82690920
3.42050048 9.12568005 16.98459900
4.76318738 9.29050906 16.61032960
--------------------------------------------------------------------------------------------------------
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 859270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43547. kBytes
fftplans : 34240. kBytes
grid : 72861. kBytes
one-center: 2208. kBytes
wavefun : 676414. kBytes
INWAV: cpu time 0.0001: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 57 NGZ = 65
(NGX =108 NGY =180 NGZ =196)
gives a total of 129675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1972.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1773
Maximum index for augmentation-charges 1421 (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 0.0317: real time 0.0317
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6531: real time 0.6532
SETDIJ: cpu time 0.1013: real time 0.1012
EDDAV: cpu time 193.6134: real time 193.6124
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 194.3731: real time 194.3721
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.2044668E+05 (-0.1104115E+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 = 510917.29645995
-Hartree energ DENC = -763625.09344085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.86797217
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.00844768
eigenvalues EBANDS = -9235.42267228
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20446.67665284 eV
energy without entropy = 20446.66820517 energy(sigma->0) = 20446.67383695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 160.6313: real time 160.6455
DOS: cpu time 0.0039: real time 0.0039
--------------------------------------------
LOOP: cpu time 160.6358: real time 160.6500
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.2087960E+05 (-0.2015012E+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 = 510917.29645995
-Hartree energ DENC = -763625.09344085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.86797217
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.01702379
eigenvalues EBANDS = -30114.99669832
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92284467 eV
energy without entropy = -432.90582088 energy(sigma->0) = -432.91717007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 190.8031: real time 190.8227
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 190.8065: real time 190.8261
eigenvalue-minimisations : 6032
total energy-change (2. order) :-0.8474780E+03 (-0.7907366E+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 = 510917.29645995
-Hartree energ DENC = -763625.09344085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.86797217
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.14297602
eigenvalues EBANDS = -30962.63470740
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1280.40085393 eV
energy without entropy = -1280.54382995 energy(sigma->0) = -1280.44851260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 197.4185: real time 197.7230
DOS: cpu time 0.0122: real time 0.0122
--------------------------------------------
LOOP: cpu time 197.4311: real time 197.7357
eigenvalue-minimisations : 6224
total energy-change (2. order) :-0.4671813E+02 (-0.4496552E+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 = 510917.29645995
-Hartree energ DENC = -763625.09344085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.86797217
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.13065569
eigenvalues EBANDS = -31009.34051568
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1327.11898254 eV
energy without entropy = -1327.24963823 energy(sigma->0) = -1327.16253444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 205.1661: real time 205.3087
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.6061: real time 1.6181
MIXING: cpu time 0.0215: real time 0.0215
--------------------------------------------
LOOP: cpu time 206.7972: real time 206.9517
eigenvalue-minimisations : 6432
total energy-change (2. order) :-0.1787461E+01 (-0.1760117E+01)
number of electron 1972.0000222 magnetization
augmentation part 688.5024166 magnetization
Broyden mixing:
rms(total) = 0.13233E+02 rms(broyden)= 0.13233E+02
rms(prec ) = 0.13651E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -763625.09344085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.86797217
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.12669218
eigenvalues EBANDS = -31011.12401284
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1328.90644321 eV
energy without entropy = -1329.03313539 energy(sigma->0) = -1328.94867394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7188: real time 0.7188
SETDIJ: cpu time 0.1139: real time 0.1139
EDDAV: cpu time 186.9437: real time 186.9398
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.4895: real time 1.5034
MIXING: cpu time 0.0204: real time 0.0204
--------------------------------------------
LOOP: cpu time 189.2902: real time 189.3001
eigenvalue-minimisations : 5672
total energy-change (2. order) :-0.4641007E+01 (-0.3852100E+02)
number of electron 1972.0000189 magnetization
augmentation part 716.7329243 magnetization
Broyden mixing:
rms(total) = 0.95942E+01 rms(broyden)= 0.95939E+01
rms(prec ) = 0.13526E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8119
0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762975.42862533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8038.60304516
PAW double counting = 231751.46964717 -230093.78957335
entropy T*S EENTRO = 0.04007839
eigenvalues EBANDS = -31149.16383130
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1333.54745055 eV
energy without entropy = -1333.58752894 energy(sigma->0) = -1333.56081002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6866: real time 0.6863
SETDIJ: cpu time 0.1021: real time 0.1021
EDDAV: cpu time 197.3677: real time 197.3645
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.6287: real time 1.6436
MIXING: cpu time 0.0235: real time 0.0235
--------------------------------------------
LOOP: cpu time 199.8118: real time 199.8233
eigenvalue-minimisations : 5968
total energy-change (2. order) :-0.4447570E+03 (-0.6400613E+02)
number of electron 1972.0000290 magnetization
augmentation part 744.2738180 magnetization
Broyden mixing:
rms(total) = 0.20611E+02 rms(broyden)= 0.20611E+02
rms(prec ) = 0.34224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
1.3533 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -760289.89557178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8031.92243357
PAW double counting = 235678.41380534 -234081.47316786
entropy T*S EENTRO = -0.02135903
eigenvalues EBANDS = -34211.97237590
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1778.30442694 eV
energy without entropy = -1778.28306791 energy(sigma->0) = -1778.29730726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7250: real time 0.7248
SETDIJ: cpu time 0.1136: real time 0.1136
EDDAV: cpu time 215.3952: real time 215.3895
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 2.1782: real time 2.1823
MIXING: cpu time 0.0260: real time 0.0260
--------------------------------------------
LOOP: cpu time 218.4415: real time 218.4396
eigenvalue-minimisations : 6688
total energy-change (2. order) : 0.8450526E+02 (-0.5058597E+02)
number of electron 1972.0000221 magnetization
augmentation part 740.2140965 magnetization
Broyden mixing:
rms(total) = 0.17656E+02 rms(broyden)= 0.17656E+02
rms(prec ) = 0.34062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
1.4890 0.1562 0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -761311.52336943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.28952156
PAW double counting = 244504.75070480 -242958.82695071
entropy T*S EENTRO = -0.14278989
eigenvalues EBANDS = -33052.06809650
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1693.79917145 eV
energy without entropy = -1693.65638156 energy(sigma->0) = -1693.75157482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7472: real time 0.7472
SETDIJ: cpu time 0.1140: real time 0.1140
EDDAV: cpu time 213.6707: real time 213.6701
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 2.1267: real time 2.1348
MIXING: cpu time 0.0255: real time 0.0255
--------------------------------------------
LOOP: cpu time 216.6886: real time 216.6960
eigenvalue-minimisations : 6640
total energy-change (2. order) : 0.4322166E+03 (-0.2089964E+02)
number of electron 1972.0000200 magnetization
augmentation part 720.1232077 magnetization
Broyden mixing:
rms(total) = 0.52845E+01 rms(broyden)= 0.52835E+01
rms(prec ) = 0.79966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
1.5658 0.4982 0.1691 0.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762389.43367815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.67929983
PAW double counting = 250292.35565631 -248765.11272487
entropy T*S EENTRO = 0.06506330
eigenvalues EBANDS = -31523.85803010
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1261.58260497 eV
energy without entropy = -1261.64766827 energy(sigma->0) = -1261.60429274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7408: real time 0.7407
SETDIJ: cpu time 0.1162: real time 0.1162
EDDAV: cpu time 210.5774: real time 210.5973
DOS: cpu time 0.0135: real time 0.0135
CHARGE: cpu time 1.4061: real time 1.4841
MIXING: cpu time 0.0279: real time 0.0279
--------------------------------------------
LOOP: cpu time 212.8827: real time 212.9804
eigenvalue-minimisations : 6480
total energy-change (2. order) :-0.4119419E+02 (-0.1648695E+02)
number of electron 1972.0000281 magnetization
augmentation part 722.4912498 magnetization
Broyden mixing:
rms(total) = 0.74814E+01 rms(broyden)= 0.74809E+01
rms(prec ) = 0.12557E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
1.5840 0.5614 0.0836 0.1883 0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762389.41236978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8022.51676928
PAW double counting = 254528.94402786 -253033.60056568
entropy T*S EENTRO = 0.11711298
eigenvalues EBANDS = -31526.06357595
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1302.77679259 eV
energy without entropy = -1302.89390556 energy(sigma->0) = -1302.81583025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7603: real time 0.7600
SETDIJ: cpu time 0.1139: real time 0.1138
EDDAV: cpu time 212.5353: real time 212.5058
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 2.0108: real time 2.0254
MIXING: cpu time 0.0280: real time 0.0281
--------------------------------------------
LOOP: cpu time 215.4529: real time 215.4376
eigenvalue-minimisations : 6616
total energy-change (2. order) : 0.5563448E+02 (-0.6718875E+01)
number of electron 1972.0000235 magnetization
augmentation part 720.3139603 magnetization
Broyden mixing:
rms(total) = 0.36703E+01 rms(broyden)= 0.36697E+01
rms(prec ) = 0.56031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4613
1.5705 0.5392 0.2908 0.1639 0.0842 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762298.33771467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8019.77494065
PAW double counting = 255703.21813045 -254221.61638324
entropy T*S EENTRO = 0.03538589
eigenvalues EBANDS = -31544.93848485
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1247.14231707 eV
energy without entropy = -1247.17770296 energy(sigma->0) = -1247.15411236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7265: real time 0.7263
SETDIJ: cpu time 0.1141: real time 0.1141
EDDAV: cpu time 203.6870: real time 203.6959
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 2.0490: real time 2.0586
MIXING: cpu time 0.0303: real time 0.0303
--------------------------------------------
LOOP: cpu time 206.6110: real time 206.6292
eigenvalue-minimisations : 6248
total energy-change (2. order) : 0.1445695E+02 (-0.2852126E+01)
number of electron 1972.0000213 magnetization
augmentation part 719.5554759 magnetization
Broyden mixing:
rms(total) = 0.18421E+01 rms(broyden)= 0.18418E+01
rms(prec ) = 0.21073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4603
1.5310 0.5576 0.5576 0.2168 0.1690 0.0839 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762259.55151537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8017.72240188
PAW double counting = 255670.55250255 -254197.68754326
entropy T*S EENTRO = 0.14469710
eigenvalues EBANDS = -31558.58772119
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.68536958 eV
energy without entropy = -1232.83006668 energy(sigma->0) = -1232.73360195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7253: real time 0.7254
SETDIJ: cpu time 0.1136: real time 0.1136
EDDAV: cpu time 192.5342: real time 192.5586
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 2.2279: real time 2.2432
MIXING: cpu time 0.0314: real time 0.0314
--------------------------------------------
LOOP: cpu time 195.6365: real time 195.6763
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.1971515E+00 (-0.6210448E+00)
number of electron 1972.0000244 magnetization
augmentation part 719.8353232 magnetization
Broyden mixing:
rms(total) = 0.17628E+01 rms(broyden)= 0.17628E+01
rms(prec ) = 0.20531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4394
1.5121 0.6143 0.6143 0.2119 0.2119 0.1603 0.0838 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762233.47977287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.15182294
PAW double counting = 254193.08269230 -252729.34777134
entropy T*S EENTRO = 0.17463633
eigenvalues EBANDS = -31573.18593717
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.88252110 eV
energy without entropy = -1233.05715743 energy(sigma->0) = -1232.94073321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7513: real time 0.7514
SETDIJ: cpu time 0.1146: real time 0.1146
EDDAV: cpu time 192.7362: real time 192.7376
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.4788: real time 1.4918
MIXING: cpu time 0.0335: real time 0.0335
--------------------------------------------
LOOP: cpu time 195.1185: real time 195.1329
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.1000771E+01 (-0.1935878E+00)
number of electron 1972.0000223 magnetization
augmentation part 719.9996502 magnetization
Broyden mixing:
rms(total) = 0.14227E+01 rms(broyden)= 0.14226E+01
rms(prec ) = 0.15365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
1.4955 0.6826 0.6826 0.3360 0.2416 0.0839 0.1062 0.1623 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762215.94186881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8013.76609819
PAW double counting = 253014.92033513 -251556.74536500
entropy T*S EENTRO = 0.16397566
eigenvalues EBANDS = -31582.76673420
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.88175031 eV
energy without entropy = -1232.04572597 energy(sigma->0) = -1231.93640886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7427: real time 0.7427
SETDIJ: cpu time 0.1132: real time 0.1132
EDDAV: cpu time 190.2473: real time 190.2711
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.7794: real time 1.7903
MIXING: cpu time 0.0289: real time 0.0289
--------------------------------------------
LOOP: cpu time 192.9147: real time 192.9494
eigenvalue-minimisations : 5776
total energy-change (2. order) : 0.1324984E+00 (-0.8680200E-01)
number of electron 1972.0000220 magnetization
augmentation part 720.2040060 magnetization
Broyden mixing:
rms(total) = 0.13255E+01 rms(broyden)= 0.13255E+01
rms(prec ) = 0.14702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
1.4694 0.8910 0.8910 0.4750 0.2502 0.1739 0.1739 0.0839 0.1066 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762211.07258879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.79607834
PAW double counting = 251861.46446720 -250407.95954489
entropy T*S EENTRO = 0.18385321
eigenvalues EBANDS = -31581.88332570
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.74925191 eV
energy without entropy = -1231.93310512 energy(sigma->0) = -1231.81053631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6218: real time 0.6218
SETDIJ: cpu time 0.1036: real time 0.1036
EDDAV: cpu time 194.5127: real time 194.5492
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.3918: real time 1.3962
MIXING: cpu time 0.0320: real time 0.0320
--------------------------------------------
LOOP: cpu time 196.6651: real time 196.7059
eigenvalue-minimisations : 5904
total energy-change (2. order) : 0.1249158E+00 (-0.5720727E-01)
number of electron 1972.0000234 magnetization
augmentation part 720.5108516 magnetization
Broyden mixing:
rms(total) = 0.11546E+01 rms(broyden)= 0.11546E+01
rms(prec ) = 0.13129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4854
1.4298 1.1289 1.1289 0.5332 0.2815 0.2100 0.0839 0.1701 0.1507 0.1064
0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762200.08078655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8011.53162926
PAW double counting = 250026.32207744 -248579.69960213
entropy T*S EENTRO = 0.15645036
eigenvalues EBANDS = -31584.57591315
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.62433606 eV
energy without entropy = -1231.78078642 energy(sigma->0) = -1231.67648618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.5883: real time 0.5883
SETDIJ: cpu time 0.1013: real time 0.1012
EDDAV: cpu time 188.9477: real time 188.9921
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 2.0530: real time 2.0620
MIXING: cpu time 0.0336: real time 0.0336
--------------------------------------------
LOOP: cpu time 191.7276: real time 191.7809
eigenvalue-minimisations : 5656
total energy-change (2. order) : 0.3555311E+00 (-0.5902692E-01)
number of electron 1972.0000222 magnetization
augmentation part 720.9677324 magnetization
Broyden mixing:
rms(total) = 0.82386E+00 rms(broyden)= 0.82382E+00
rms(prec ) = 0.89209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5436
1.5592 1.5592 1.2580 0.5505 0.5505 0.2410 0.1990 0.1682 0.1427 0.0839
0.1057 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762202.61224248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8009.61348196
PAW double counting = 247265.11749998 -245829.10921841
entropy T*S EENTRO = 0.17100610
eigenvalues EBANDS = -31569.17114081
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.26880496 eV
energy without entropy = -1231.43981105 energy(sigma->0) = -1231.32580699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5944: real time 0.5943
SETDIJ: cpu time 0.0994: real time 0.0994
EDDAV: cpu time 186.4824: real time 186.4849
DOS: cpu time 0.0317: real time 0.0317
CHARGE: cpu time 2.3940: real time 2.3995
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 189.6442: real time 189.6522
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.7844911E-01 (-0.8262608E-01)
number of electron 1972.0000231 magnetization
augmentation part 721.6296663 magnetization
Broyden mixing:
rms(total) = 0.56509E+00 rms(broyden)= 0.56506E+00
rms(prec ) = 0.68500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
1.9745 1.9745 0.8105 0.8105 0.6638 0.2699 0.2068 0.2068 0.1642 0.0839
0.1390 0.1057 0.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762223.71118360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.74175537
PAW double counting = 243574.02311614 -242153.91726127
entropy T*S EENTRO = 0.15076193
eigenvalues EBANDS = -31529.19935312
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.19035585 eV
energy without entropy = -1231.34111777 energy(sigma->0) = -1231.24060982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7636: real time 0.7635
SETDIJ: cpu time 0.1050: real time 0.1050
EDDAV: cpu time 187.9090: real time 187.9260
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 2.7233: real time 2.7329
MIXING: cpu time 0.0362: real time 0.0362
--------------------------------------------
LOOP: cpu time 191.5405: real time 191.5670
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.1490487E+00 (-0.5841133E-01)
number of electron 1972.0000229 magnetization
augmentation part 722.1578620 magnetization
Broyden mixing:
rms(total) = 0.34351E+00 rms(broyden)= 0.34344E+00
rms(prec ) = 0.44999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
2.1087 2.1087 0.8226 0.8226 0.6602 0.3638 0.2411 0.2205 0.1680 0.1680
0.0839 0.1383 0.1054 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762248.52988498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.42082513
PAW double counting = 240955.17699089 -239548.68672261
entropy T*S EENTRO = 0.16396095
eigenvalues EBANDS = -31488.30828523
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.04130714 eV
energy without entropy = -1231.20526808 energy(sigma->0) = -1231.09596078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6698: real time 0.6696
SETDIJ: cpu time 0.1164: real time 0.1164
EDDAV: cpu time 190.5672: real time 190.6001
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.9169: real time 1.9238
MIXING: cpu time 0.0368: real time 0.0368
--------------------------------------------
LOOP: cpu time 193.3105: real time 193.3501
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.3625254E-01 (-0.2657851E-01)
number of electron 1972.0000224 magnetization
augmentation part 722.3879533 magnetization
Broyden mixing:
rms(total) = 0.33746E+00 rms(broyden)= 0.33744E+00
rms(prec ) = 0.40992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.1260 2.1260 0.8629 0.8629 0.6873 0.5001 0.2690 0.2256 0.0839 0.1877
0.1694 0.1513 0.1378 0.1053 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762262.17212532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.78513746
PAW double counting = 240626.34086402 -239224.50568183
entropy T*S EENTRO = 0.15791390
eigenvalues EBANDS = -31469.33297154
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.00505460 eV
energy without entropy = -1231.16296850 energy(sigma->0) = -1231.05769257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5854: real time 0.5854
SETDIJ: cpu time 0.1142: real time 0.1142
EDDAV: cpu time 186.8421: real time 186.8539
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5271: real time 1.5372
MIXING: cpu time 0.0395: real time 0.0395
--------------------------------------------
LOOP: cpu time 189.1119: real time 189.1337
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.4076110E-01 (-0.9087475E-02)
number of electron 1972.0000228 magnetization
augmentation part 722.4310373 magnetization
Broyden mixing:
rms(total) = 0.27213E+00 rms(broyden)= 0.27209E+00
rms(prec ) = 0.29938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5700
2.0923 2.0923 0.9655 0.9655 0.7054 0.5981 0.3131 0.2416 0.2081 0.1944
0.0839 0.1054 0.1054 0.1639 0.1367 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762277.42223798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.88803712
PAW double counting = 241233.81945953 -239832.66382796
entropy T*S EENTRO = 0.16007648
eigenvalues EBANDS = -31453.46760940
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.96429350 eV
energy without entropy = -1231.12436998 energy(sigma->0) = -1231.01765233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5953: real time 0.5952
SETDIJ: cpu time 0.1010: real time 0.1010
EDDAV: cpu time 184.8575: real time 184.8628
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5446: real time 1.5525
MIXING: cpu time 0.0410: real time 0.0410
--------------------------------------------
LOOP: cpu time 187.1436: real time 187.1567
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.1542606E-01 (-0.5381036E-02)
number of electron 1972.0000227 magnetization
augmentation part 722.3484437 magnetization
Broyden mixing:
rms(total) = 0.20394E+00 rms(broyden)= 0.20392E+00
rms(prec ) = 0.22131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
1.9632 1.9632 1.4193 1.4193 0.7678 0.7678 0.4112 0.2748 0.2290 0.2034
0.0839 0.1769 0.1665 0.1054 0.1054 0.1367 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762294.52363331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.32579638
PAW double counting = 242214.40259138 -240811.90036455
entropy T*S EENTRO = 0.16200031
eigenvalues EBANDS = -31438.13706637
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.94886745 eV
energy without entropy = -1231.11086776 energy(sigma->0) = -1231.00286755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.5908: real time 0.5906
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 185.4778: real time 185.4726
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5873: real time 1.5996
MIXING: cpu time 0.0435: real time 0.0435
--------------------------------------------
LOOP: cpu time 187.8042: real time 187.8111
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.8852749E-02 (-0.5841057E-02)
number of electron 1972.0000226 magnetization
augmentation part 722.0833521 magnetization
Broyden mixing:
rms(total) = 0.12425E+00 rms(broyden)= 0.12424E+00
rms(prec ) = 0.15013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.2468 1.6943 1.6943 1.3561 0.8769 0.7505 0.4288 0.2981 0.2485 0.0839
0.2123 0.2123 0.1054 0.1054 0.1766 0.1641 0.1364 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762345.79104283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.26865108
PAW double counting = 244377.12168766 -242971.81376925
entropy T*S EENTRO = 0.15999912
eigenvalues EBANDS = -31390.60734919
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.94001470 eV
energy without entropy = -1231.10001382 energy(sigma->0) = -1230.99334774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5894: real time 0.5892
SETDIJ: cpu time 0.1009: real time 0.1008
EDDAV: cpu time 184.3105: real time 184.3053
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5594: real time 1.5703
MIXING: cpu time 0.0464: real time 0.0464
--------------------------------------------
LOOP: cpu time 186.6097: real time 186.6152
eigenvalue-minimisations : 5464
total energy-change (2. order) : 0.1154151E-01 (-0.3167265E-02)
number of electron 1972.0000226 magnetization
augmentation part 721.9446053 magnetization
Broyden mixing:
rms(total) = 0.52477E-01 rms(broyden)= 0.52445E-01
rms(prec ) = 0.67442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.3662 1.8541 1.8541 1.0515 1.0515 0.7398 0.7398 0.4326 0.2869 0.0839
0.2321 0.2213 0.1054 0.1054 0.1926 0.1714 0.1649 0.1364 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762373.03509732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.69753480
PAW double counting = 245405.44682130 -243998.89324721
entropy T*S EENTRO = 0.16206071
eigenvalues EBANDS = -31365.02835417
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92847318 eV
energy without entropy = -1231.09053389 energy(sigma->0) = -1230.98249342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5920: real time 0.5918
SETDIJ: cpu time 0.1009: real time 0.1009
EDDAV: cpu time 184.7041: real time 184.7123
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5343: real time 1.5407
MIXING: cpu time 0.0480: real time 0.0479
--------------------------------------------
LOOP: cpu time 186.9828: real time 186.9971
eigenvalue-minimisations : 5520
total energy-change (2. order) :-0.7233632E-03 (-0.9758880E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.9225007 magnetization
Broyden mixing:
rms(total) = 0.55720E-01 rms(broyden)= 0.55713E-01
rms(prec ) = 0.69437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.3770 1.8799 1.8799 1.0837 1.0837 0.8001 0.8001 0.4359 0.2967 0.2399
0.2399 0.0839 0.1982 0.1982 0.1054 0.1054 0.1704 0.1659 0.1434 0.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762384.77024549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.71544082
PAW double counting = 245551.90860736 -244145.43949814
entropy T*S EENTRO = 0.16189620
eigenvalues EBANDS = -31353.22720601
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92919654 eV
energy without entropy = -1231.09109274 energy(sigma->0) = -1230.98316194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5915: real time 0.5913
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 183.1767: real time 183.1860
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.5341: real time 1.5484
MIXING: cpu time 0.0503: real time 0.0503
--------------------------------------------
LOOP: cpu time 185.4569: real time 185.4802
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.2616395E-02 (-0.4411470E-03)
number of electron 1972.0000226 magnetization
augmentation part 721.9292743 magnetization
Broyden mixing:
rms(total) = 0.29973E-01 rms(broyden)= 0.29967E-01
rms(prec ) = 0.38207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
2.3357 1.8846 1.8846 1.1776 1.1776 0.8716 0.8716 0.5285 0.4241 0.2840
0.2419 0.0839 0.2088 0.2088 0.1054 0.1054 0.1819 0.1707 0.1644 0.1435
0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762389.10827140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.67309220
PAW double counting = 245484.29061225 -244078.00636492
entropy T*S EENTRO = 0.16162437
eigenvalues EBANDS = -31348.65908137
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92658015 eV
energy without entropy = -1231.08820452 energy(sigma->0) = -1230.98045494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5891: real time 0.5889
SETDIJ: cpu time 0.1013: real time 0.1013
EDDAV: cpu time 188.4298: real time 188.4326
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 2.0051: real time 2.0163
MIXING: cpu time 0.0528: real time 0.0528
--------------------------------------------
LOOP: cpu time 191.1817: real time 191.1955
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.8793746E-04 (-0.2543073E-03)
number of electron 1972.0000226 magnetization
augmentation part 721.9416497 magnetization
Broyden mixing:
rms(total) = 0.33243E-01 rms(broyden)= 0.33240E-01
rms(prec ) = 0.43542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
2.1887 1.8412 1.8412 1.4605 1.4605 0.9415 0.9415 0.6576 0.4294 0.2862
0.0839 0.2486 0.2201 0.2201 0.1054 0.1054 0.1906 0.1364 0.1435 0.1735
0.1629 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762395.84845951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.62966819
PAW double counting = 245367.35871559 -243961.23498528
entropy T*S EENTRO = 0.16159144
eigenvalues EBANDS = -31341.71500724
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92666809 eV
energy without entropy = -1231.08825953 energy(sigma->0) = -1230.98053190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5922: real time 0.5921
SETDIJ: cpu time 0.1011: real time 0.1011
EDDAV: cpu time 184.3983: real time 184.4023
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5758: real time 1.5842
MIXING: cpu time 0.0545: real time 0.0545
--------------------------------------------
LOOP: cpu time 186.7253: real time 186.7376
eigenvalue-minimisations : 5464
total energy-change (2. order) : 0.1136745E-02 (-0.1902879E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.9541327 magnetization
Broyden mixing:
rms(total) = 0.20725E-01 rms(broyden)= 0.20721E-01
rms(prec ) = 0.28401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.0175 1.8052 1.8052 1.5890 1.5890 0.9782 0.9782 0.6565 0.4277 0.2988
0.2988 0.0839 0.2322 0.2322 0.1054 0.1054 0.1952 0.1952 0.1689 0.1668
0.1365 0.1434 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762408.19955676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.58465099
PAW double counting = 245198.86753004 -243792.91692368
entropy T*S EENTRO = 0.16131116
eigenvalues EBANDS = -31329.14435179
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92553134 eV
energy without entropy = -1231.08684250 energy(sigma->0) = -1230.97930173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5907: real time 0.5906
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 187.7833: real time 187.7818
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.6164: real time 1.6280
MIXING: cpu time 0.0582: real time 0.0582
--------------------------------------------
LOOP: cpu time 190.1521: real time 190.1620
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.4435481E-03 (-0.1014311E-03)
number of electron 1972.0000227 magnetization
augmentation part 721.9562823 magnetization
Broyden mixing:
rms(total) = 0.13447E-01 rms(broyden)= 0.13444E-01
rms(prec ) = 0.19333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.2773 2.2773 1.7791 1.7791 1.1296 1.1296 0.9274 0.7155 0.7155 0.4314
0.2910 0.2504 0.0839 0.2329 0.1054 0.1054 0.2119 0.1997 0.1825 0.1713
0.1647 0.1364 0.1435 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762415.52360172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.58742863
PAW double counting = 245147.79810680 -243741.86910430
entropy T*S EENTRO = 0.16149989
eigenvalues EBANDS = -31321.80122581
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92508779 eV
energy without entropy = -1231.08658769 energy(sigma->0) = -1230.97892109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.6624: real time 0.6622
SETDIJ: cpu time 0.1023: real time 0.1023
EDDAV: cpu time 186.2969: real time 186.2940
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5356: real time 1.5432
MIXING: cpu time 0.0621: real time 0.0621
--------------------------------------------
LOOP: cpu time 188.6628: real time 188.6673
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.3204832E-04 (-0.9609966E-04)
number of electron 1972.0000226 magnetization
augmentation part 721.9447850 magnetization
Broyden mixing:
rms(total) = 0.14512E-01 rms(broyden)= 0.14510E-01
rms(prec ) = 0.19794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.5063 2.5063 1.7750 1.7750 1.1520 1.1520 0.8840 0.8090 0.8090 0.4304
0.2995 0.2756 0.0839 0.2521 0.2213 0.2213 0.1054 0.1054 0.1931 0.1814
0.1687 0.1657 0.1364 0.1435 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762432.06773160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.64463804
PAW double counting = 245123.50348865 -243717.49010755
entropy T*S EENTRO = 0.16154238
eigenvalues EBANDS = -31305.39869438
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92505575 eV
energy without entropy = -1231.08659812 energy(sigma->0) = -1230.97890321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.5968: real time 0.5967
SETDIJ: cpu time 0.1007: real time 0.1007
EDDAV: cpu time 185.0766: real time 185.0719
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5459: real time 1.5598
MIXING: cpu time 0.0649: real time 0.0649
--------------------------------------------
LOOP: cpu time 187.3882: real time 187.3972
eigenvalue-minimisations : 5536
total energy-change (2. order) :-0.1743243E-03 (-0.6807250E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.9346869 magnetization
Broyden mixing:
rms(total) = 0.88859E-02 rms(broyden)= 0.88832E-02
rms(prec ) = 0.12161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
2.9382 2.5402 1.7816 1.7816 1.1503 1.1503 1.1295 0.8058 0.8058 0.5531
0.4338 0.2897 0.2638 0.0839 0.2272 0.2272 0.1054 0.1054 0.2021 0.1948
0.1751 0.1707 0.1648 0.1364 0.1435 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762442.82958215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68662738
PAW double counting = 245121.22757599 -243715.13922745
entropy T*S EENTRO = 0.16125634
eigenvalues EBANDS = -31294.75368890
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92523007 eV
energy without entropy = -1231.08648641 energy(sigma->0) = -1230.97898218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.5886: real time 0.5885
SETDIJ: cpu time 0.1004: real time 0.1004
EDDAV: cpu time 186.7226: real time 186.7350
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5112: real time 1.5249
MIXING: cpu time 0.0642: real time 0.0642
--------------------------------------------
LOOP: cpu time 188.9903: real time 189.0162
eigenvalue-minimisations : 5584
total energy-change (2. order) :-0.8524054E-03 (-0.3782486E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.9284600 magnetization
Broyden mixing:
rms(total) = 0.10696E-01 rms(broyden)= 0.10695E-01
rms(prec ) = 0.13760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
3.3545 2.4987 1.8004 1.8004 1.2908 1.1801 1.1801 0.7870 0.7870 0.6573
0.4336 0.2910 0.2810 0.0839 0.2358 0.2358 0.1054 0.1054 0.2093 0.2039
0.1870 0.1756 0.1660 0.1672 0.1364 0.1435 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762451.58859152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.70982712
PAW double counting = 245113.35366292 -243707.25155592
entropy T*S EENTRO = 0.16127034
eigenvalues EBANDS = -31286.03250412
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92608248 eV
energy without entropy = -1231.08735281 energy(sigma->0) = -1230.97983925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.5940: real time 0.5940
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 170.7311: real time 170.7534
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.5554: real time 1.5617
MIXING: cpu time 0.0670: real time 0.0669
--------------------------------------------
LOOP: cpu time 173.0514: real time 173.0800
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.7433273E-03 (-0.2428208E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.9282448 magnetization
Broyden mixing:
rms(total) = 0.65253E-02 rms(broyden)= 0.65241E-02
rms(prec ) = 0.80535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
3.6731 2.5898 1.8127 1.8127 1.4971 1.2238 1.2238 0.7877 0.7877 0.7320
0.5635 0.4306 0.2906 0.2670 0.0839 0.2394 0.1054 0.1054 0.2209 0.2159
0.1948 0.1851 0.1702 0.1702 0.1648 0.1364 0.1435 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762456.81562164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.71021049
PAW double counting = 245096.40338484 -243690.35196223
entropy T*S EENTRO = 0.16132347
eigenvalues EBANDS = -31280.75596944
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92682580 eV
energy without entropy = -1231.08814927 energy(sigma->0) = -1230.98060029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5919: real time 0.5918
SETDIJ: cpu time 0.1000: real time 0.1000
EDDAV: cpu time 161.0247: real time 161.0347
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5625: real time 1.5697
MIXING: cpu time 0.0737: real time 0.0737
--------------------------------------------
LOOP: cpu time 163.3561: real time 163.3732
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.1121430E-02 (-0.1502890E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.9324246 magnetization
Broyden mixing:
rms(total) = 0.69622E-02 rms(broyden)= 0.69616E-02
rms(prec ) = 0.88711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
4.0428 2.6733 1.8177 1.8177 1.7008 1.2525 1.2525 0.8233 0.8233 0.7608
0.6078 0.4314 0.2913 0.0839 0.2733 0.1054 0.1054 0.2454 0.2253 0.2253
0.2063 0.1977 0.1364 0.1821 0.1720 0.1656 0.1666 0.1435 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762460.86506822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.69370468
PAW double counting = 245080.38555713 -243674.43341885
entropy T*S EENTRO = 0.16127977
eigenvalues EBANDS = -31276.59181045
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92794723 eV
energy without entropy = -1231.08922700 energy(sigma->0) = -1230.98170715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.5950: real time 0.5948
SETDIJ: cpu time 0.1004: real time 0.1004
EDDAV: cpu time 158.1577: real time 158.1838
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5382: real time 1.5483
MIXING: cpu time 0.0747: real time 0.0747
--------------------------------------------
LOOP: cpu time 160.4693: real time 160.5052
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.8562677E-03 (-0.1094552E-04)
number of electron 1972.0000227 magnetization
augmentation part 721.9353377 magnetization
Broyden mixing:
rms(total) = 0.45002E-02 rms(broyden)= 0.44993E-02
rms(prec ) = 0.57718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
4.3800 2.6918 1.8212 1.8212 1.7905 1.2656 1.2656 0.8375 0.8375 0.7962
0.6051 0.4513 0.4330 0.2906 0.2693 0.0839 0.1054 0.1054 0.2396 0.2269
0.2148 0.1982 0.1364 0.1879 0.1435 0.1472 0.1764 0.1644 0.1692 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762463.69910116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68384517
PAW double counting = 245077.92345176 -243672.03293504
entropy T*S EENTRO = 0.16135468
eigenvalues EBANDS = -31273.68722762
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92880350 eV
energy without entropy = -1231.09015818 energy(sigma->0) = -1230.98258839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5880: real time 0.5878
SETDIJ: cpu time 0.0981: real time 0.0981
EDDAV: cpu time 151.9189: real time 151.9376
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 2.0664: real time 2.0712
MIXING: cpu time 0.0774: real time 0.0774
--------------------------------------------
LOOP: cpu time 154.7533: real time 154.7765
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.5409605E-03 (-0.6251498E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.9368150 magnetization
Broyden mixing:
rms(total) = 0.42153E-02 rms(broyden)= 0.42148E-02
rms(prec ) = 0.53303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7814
5.3622 2.7344 2.0404 1.8291 1.8291 1.2890 1.2258 1.2258 0.8537 0.8537
0.6745 0.6333 0.4317 0.2914 0.0839 0.2735 0.1054 0.1054 0.2478 0.2290
0.2250 0.2095 0.1962 0.1843 0.1364 0.1720 0.1650 0.1689 0.1435 0.1472
0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762465.24531086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68057426
PAW double counting = 245083.34776376 -243677.48289329
entropy T*S EENTRO = 0.16133455
eigenvalues EBANDS = -31272.11262159
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.92934446 eV
energy without entropy = -1231.09067901 energy(sigma->0) = -1230.98312264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.5930: real time 0.5930
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 138.5718: real time 138.5905
DOS: cpu time 0.0053: real time 0.0053
CHARGE: cpu time 1.4883: real time 1.4939
MIXING: cpu time 0.0809: real time 0.0808
--------------------------------------------
LOOP: cpu time 140.8403: real time 140.8644
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.8461942E-03 (-0.7071801E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.9370019 magnetization
Broyden mixing:
rms(total) = 0.29510E-02 rms(broyden)= 0.29506E-02
rms(prec ) = 0.37470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
5.7558 2.8035 2.1423 1.8324 1.8324 1.3845 1.2277 1.2277 0.8501 0.8501
0.6808 0.6361 0.4316 0.0839 0.2947 0.2712 0.2712 0.1054 0.1054 0.2350
0.2350 0.2109 0.2109 0.1931 0.1823 0.1364 0.1716 0.1650 0.1680 0.1435
0.1472 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762467.58119540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68093815
PAW double counting = 245104.09673573 -243698.24729359
entropy T*S EENTRO = 0.16129662
eigenvalues EBANDS = -31269.76248088
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93019065 eV
energy without entropy = -1231.09148728 energy(sigma->0) = -1230.98395620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.6609: real time 0.6608
SETDIJ: cpu time 0.0989: real time 0.0988
EDDAV: cpu time 131.9918: real time 131.9925
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 1.5834: real time 1.5913
MIXING: cpu time 0.0820: real time 0.0820
--------------------------------------------
LOOP: cpu time 134.4217: real time 134.4301
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.2367875E-03 (-0.2216629E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.9366112 magnetization
Broyden mixing:
rms(total) = 0.14554E-02 rms(broyden)= 0.14550E-02
rms(prec ) = 0.18637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7902
6.0059 2.8760 2.1708 1.8267 1.8267 1.4686 1.2306 1.2306 0.8476 0.8476
0.6539 0.6539 0.5683 0.4319 0.0839 0.2895 0.2802 0.1054 0.1054 0.2526
0.2377 0.2176 0.2176 0.1928 0.1928 0.1364 0.1811 0.1717 0.1651 0.1679
0.1435 0.1472 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762468.19831088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68326330
PAW double counting = 245113.43397320 -243707.57697920
entropy T*S EENTRO = 0.16133677
eigenvalues EBANDS = -31269.15551935
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93042744 eV
energy without entropy = -1231.09176421 energy(sigma->0) = -1230.98420637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.6000: real time 0.5999
SETDIJ: cpu time 0.1016: real time 0.1016
EDDAV: cpu time 125.0204: real time 125.0380
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5463: real time 1.5572
MIXING: cpu time 0.0906: real time 0.0906
--------------------------------------------
LOOP: cpu time 127.3624: real time 127.3908
eigenvalue-minimisations : 3248
total energy-change (2. order) :-0.1813340E-03 (-0.1085371E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.9363096 magnetization
Broyden mixing:
rms(total) = 0.15992E-02 rms(broyden)= 0.15990E-02
rms(prec ) = 0.20319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
6.6296 3.1154 2.2482 1.7993 1.7993 1.9219 1.2296 1.2296 1.0472 0.8333
0.8333 0.7571 0.6137 0.4317 0.2916 0.2826 0.0839 0.2623 0.1054 0.1054
0.2427 0.2235 0.2235 0.2065 0.1961 0.1364 0.1836 0.1435 0.1729 0.1674
0.1674 0.1644 0.1472 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762468.50384590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68455511
PAW double counting = 245116.80213635 -243710.93730527
entropy T*S EENTRO = 0.16133521
eigenvalues EBANDS = -31268.85929299
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93060878 eV
energy without entropy = -1231.09194398 energy(sigma->0) = -1230.98438718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.5847: real time 0.5847
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 130.8727: real time 130.8996
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5723: real time 1.5794
MIXING: cpu time 0.0926: real time 0.0926
--------------------------------------------
LOOP: cpu time 133.2249: real time 133.2588
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.2693380E-03 (-0.2136375E-05)
number of electron 1972.0000227 magnetization
augmentation part 721.9362462 magnetization
Broyden mixing:
rms(total) = 0.93234E-03 rms(broyden)= 0.93216E-03
rms(prec ) = 0.11613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8310
6.8661 3.2714 2.2520 2.0585 1.7981 1.7981 1.2188 1.2188 1.1432 0.8398
0.8398 0.7433 0.6060 0.4318 0.3469 0.2907 0.2907 0.0839 0.2648 0.1054
0.1054 0.2368 0.2277 0.2146 0.2086 0.1950 0.1843 0.1364 0.1719 0.1696
0.1648 0.1632 0.1435 0.1471 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762468.93887606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68510725
PAW double counting = 245118.12465280 -243712.25025910
entropy T*S EENTRO = 0.16133728
eigenvalues EBANDS = -31268.43464900
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93087811 eV
energy without entropy = -1231.09221540 energy(sigma->0) = -1230.98465721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.5921: real time 0.5920
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 120.5141: real time 120.5343
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5749: real time 1.5834
MIXING: cpu time 0.0946: real time 0.0946
--------------------------------------------
LOOP: cpu time 122.8792: real time 122.9078
eigenvalue-minimisations : 3056
total energy-change (2. order) :-0.5804986E-04 (-0.4250028E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.9364082 magnetization
Broyden mixing:
rms(total) = 0.68517E-03 rms(broyden)= 0.68508E-03
rms(prec ) = 0.82923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
7.3304 3.5231 2.2769 2.2769 1.8085 1.8085 1.3955 1.1965 1.1965 0.8608
0.8608 0.7609 0.7609 0.6417 0.4316 0.2900 0.2900 0.0839 0.2670 0.1054
0.1054 0.2410 0.2312 0.2205 0.2145 0.1996 0.1953 0.1364 0.1831 0.1435
0.1722 0.1686 0.1651 0.1620 0.1471 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.00708916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68462482
PAW double counting = 245117.42714587 -243711.55110734
entropy T*S EENTRO = 0.16134515
eigenvalues EBANDS = -31268.36766423
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93093616 eV
energy without entropy = -1231.09228132 energy(sigma->0) = -1230.98471788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5933: real time 0.5932
SETDIJ: cpu time 0.1026: real time 0.1027
EDDAV: cpu time 119.0109: real time 119.0249
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5279: real time 1.5401
MIXING: cpu time 0.1491: real time 0.1491
--------------------------------------------
LOOP: cpu time 121.3872: real time 121.4132
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.6696937E-04 (-0.4714250E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.9372551 magnetization
Broyden mixing:
rms(total) = 0.61814E-03 rms(broyden)= 0.61807E-03
rms(prec ) = 0.76123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
7.5106 3.6091 2.3394 2.3394 1.8137 1.8137 1.4735 1.2057 1.2057 0.8440
0.8440 0.8177 0.8060 0.6349 0.4316 0.0839 0.2878 0.2847 0.2691 0.2604
0.1054 0.1054 0.2365 0.2328 0.2147 0.2109 0.1364 0.1916 0.1916 0.1825
0.1435 0.1719 0.1686 0.1651 0.1620 0.1472 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.03231509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68164994
PAW double counting = 245111.80598188 -243705.93526671
entropy T*S EENTRO = 0.16135842
eigenvalues EBANDS = -31268.33422027
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93100313 eV
energy without entropy = -1231.09236155 energy(sigma->0) = -1230.98478927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.7552: real time 0.7549
SETDIJ: cpu time 0.1095: real time 0.1095
EDDAV: cpu time 105.1911: real time 105.2119
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5919: real time 1.6019
MIXING: cpu time 0.1235: real time 0.1235
--------------------------------------------
LOOP: cpu time 107.7746: real time 107.8051
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1927221E-04 (-0.1433026E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.9375435 magnetization
Broyden mixing:
rms(total) = 0.31455E-03 rms(broyden)= 0.31448E-03
rms(prec ) = 0.38151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
7.5968 3.6862 2.3825 2.3515 1.8146 1.8146 1.5171 1.2115 1.2115 0.8647
0.8647 0.8087 0.8087 0.6218 0.6015 0.4318 0.2981 0.2892 0.0839 0.2695
0.1054 0.1054 0.2435 0.2388 0.2198 0.2198 0.2061 0.1958 0.1364 0.1435
0.1852 0.1799 0.1722 0.1685 0.1650 0.1614 0.1471 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.04167414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68045114
PAW double counting = 245109.23479397 -243703.36706111
entropy T*S EENTRO = 0.16134599
eigenvalues EBANDS = -31268.32068697
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93102241 eV
energy without entropy = -1231.09236839 energy(sigma->0) = -1230.98480440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.6467: real time 0.6465
SETDIJ: cpu time 0.1010: real time 0.1009
EDDAV: cpu time 102.1772: real time 102.2111
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5728: real time 1.5765
MIXING: cpu time 0.1111: real time 0.1111
--------------------------------------------
LOOP: cpu time 104.6121: real time 104.6495
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1466542E-04 (-0.8908005E-07)
number of electron 1972.0000227 magnetization
augmentation part 721.9376122 magnetization
Broyden mixing:
rms(total) = 0.31590E-03 rms(broyden)= 0.31587E-03
rms(prec ) = 0.38636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
7.7165 3.7877 2.5953 2.2621 1.8100 1.8100 1.7860 1.2042 1.2042 1.1961
0.8467 0.8467 0.8409 0.7355 0.6386 0.4317 0.2937 0.2903 0.0839 0.2697
0.1054 0.1054 0.2560 0.2409 0.2358 0.2178 0.2178 0.2014 0.1955 0.1364
0.1835 0.1435 0.1765 0.1716 0.1688 0.1650 0.1616 0.1471 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.06324990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68035263
PAW double counting = 245108.78185544 -243702.91409097
entropy T*S EENTRO = 0.16134444
eigenvalues EBANDS = -31268.29905743
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93103707 eV
energy without entropy = -1231.09238151 energy(sigma->0) = -1230.98481855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.5970: real time 0.5969
SETDIJ: cpu time 0.1016: real time 0.1015
EDDAV: cpu time 109.8520: real time 109.8736
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5583: real time 1.5706
MIXING: cpu time 0.1395: real time 0.1394
--------------------------------------------
LOOP: cpu time 112.2516: real time 112.2853
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1795235E-04 (-0.1249774E-06)
number of electron 1972.0000227 magnetization
augmentation part 721.9375304 magnetization
Broyden mixing:
rms(total) = 0.19123E-03 rms(broyden)= 0.19118E-03
rms(prec ) = 0.24189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
7.7509 3.8205 2.6823 2.2426 1.8080 1.8080 1.8841 1.2695 1.1986 1.1986
0.8528 0.8528 0.8247 0.7362 0.6441 0.4317 0.3529 0.3092 0.2897 0.0839
0.2734 0.2550 0.1054 0.1054 0.2387 0.2230 0.2205 0.2093 0.1966 0.1966
0.1364 0.1838 0.1435 0.1739 0.1723 0.1651 0.1681 0.1613 0.1471 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.10372513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68061821
PAW double counting = 245108.52710764 -243702.65831963
entropy T*S EENTRO = 0.16134860
eigenvalues EBANDS = -31268.25989342
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93105502 eV
energy without entropy = -1231.09240362 energy(sigma->0) = -1230.98483789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.6680: real time 0.6680
SETDIJ: cpu time 0.1079: real time 0.1079
EDDAV: cpu time 89.3778: real time 89.3940
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 90.1572: real time 90.1733
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.4998699E-05 (-0.3975059E-07)
number of electron 1972.0000227 magnetization
augmentation part 721.9375304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510917.29645995
-Hartree energ DENC = -762469.11796021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.68092319
PAW double counting = 245108.64260997 -243702.77283690
entropy T*S EENTRO = 0.16134630
eigenvalues EBANDS = -31268.24695108
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.93106002 eV
energy without entropy = -1231.09240632 energy(sigma->0) = -1230.98484212
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
1 -75.4539 2 -75.5130 3 -75.5250 4 -75.8027 5 -75.4549
6 -75.5080 7 -75.5289 8 -75.7971 9 -75.4533 10 -75.5112
11 -75.5292 12 -75.7996 13 -75.4537 14 -75.5145 15 -75.5260
16 -75.8069 17 -75.5201 18 -75.8230 19 -75.6101 20 -75.7589
21 -76.0325 22 -75.9427 23 -75.9696 24 -75.9235 25 -75.5237
26 -75.8266 27 -75.6093 28 -75.7634 29 -76.0303 30 -75.9446
31 -75.9709 32 -75.9218 33 -75.5225 34 -75.8267 35 -75.6087
36 -75.7592 37 -76.0293 38 -75.9545 39 -75.9728 40 -75.9239
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-----------------------------------------------------------------------------------------------
0.140E+01 0.482E+01 0.453E+02 -.185E-11 -.597E-12 -.132E-09 -.135E+01 -.489E+01 -.453E+02 0.113E-02 -.566E-02 0.324E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36359 5.43186 5.05115 -0.008210 0.132377 0.904127
0.00029 7.66918 5.53852 -0.064323 -0.657843 1.001892
1.36359 1.17130 5.63599 0.017734 0.086222 0.938258
0.00029 3.40862 6.12336 -0.023455 -0.056229 -0.018213
4.09019 5.43186 5.05115 -0.009058 0.143327 0.876811
2.72689 7.66918 5.53852 -0.056543 -0.652826 1.036255
4.09019 1.17130 5.63599 0.010592 0.072582 0.935888
2.72689 3.40862 6.12336 -0.014332 -0.034249 -0.021731
6.81679 5.43186 5.05115 -0.010102 0.126086 0.902306
5.45349 7.66918 5.53852 -0.042241 -0.650328 1.048689
6.81679 1.17130 5.63599 -0.002670 0.069409 0.936404
5.45349 3.40862 6.12336 -0.022169 -0.041386 -0.020051
9.54339 5.43186 5.05115 -0.028678 0.150379 0.874871
8.18009 7.66918 5.53852 -0.020091 -0.653028 0.997944
9.54339 1.17130 5.63599 0.004525 0.069478 0.942184
8.18009 3.40862 6.12336 -0.000383 -0.059431 -0.007106
0.00029 14.27410 6.22083 -0.021271 0.237803 0.897694
9.54339 16.51142 6.70820 0.028480 -0.036242 0.087894
0.00029 10.01354 6.80568 -0.007660 0.052188 0.413949
9.54339 12.25086 7.29305 -0.033322 -0.152633 0.117136
0.00029 5.75298 7.39052 -0.039135 0.533312 -0.779396
9.54339 7.99030 7.87789 0.029540 0.035842 -0.295980
0.00029 1.49242 7.97537 0.005302 -0.155553 -0.660642
9.54339 3.72975 8.46274 -0.012669 -0.039127 -0.256755
2.72689 14.27410 6.22083 -0.030017 0.242454 0.907872
1.36359 16.51142 6.70820 0.023738 -0.015258 0.098270
2.72689 10.01354 6.80568 -0.016894 0.095623 0.398590
1.36359 12.25086 7.29305 -0.039178 -0.172947 0.107894
2.72689 5.75298 7.39052 -0.027166 0.533338 -0.767406
1.36359 7.99030 7.87789 -0.003697 -0.003487 -0.454388
2.72689 1.49242 7.97537 0.013799 -0.161376 -0.677905
1.36359 3.72975 8.46274 -0.016335 -0.056921 -0.252817
5.45349 14.27410 6.22083 -0.014284 0.234425 0.913951
4.09019 16.51142 6.70820 0.030558 -0.002897 0.081169
5.45349 10.01354 6.80568 -0.012339 0.086045 0.408903
4.09019 12.25086 7.29305 -0.029406 -0.189191 0.134348
5.45349 5.75298 7.39052 -0.051064 0.519124 -0.769744
4.09019 7.99030 7.87789 0.026352 0.001784 -0.500755
5.45349 1.49242 7.97537 0.016641 -0.160659 -0.678439
4.09019 3.72975 8.46274 -0.014980 -0.056360 -0.270065
8.18009 14.27410 6.22083 -0.026858 0.245691 0.891979
6.81679 16.51142 6.70820 0.016809 -0.026075 0.086510
8.18009 10.01354 6.80568 -0.024416 0.044569 0.412106
6.81679 12.25086 7.29305 -0.022791 -0.167266 0.112215
8.18009 5.75298 7.39052 -0.025145 0.534661 -0.760066
6.81679 7.99030 7.87789 0.045404 -0.002817 -0.460149
8.18009 1.49242 7.97537 0.011665 -0.142628 -0.675219
6.81679 3.72975 8.46274 -0.021799 -0.048910 -0.272894
9.54339 14.59523 8.56021 0.010606 -0.002671 -0.597696
8.18009 16.83255 9.04758 -0.006285 0.025722 -0.533437
9.54339 10.33467 9.14505 0.030051 -0.082153 -0.606764
8.18009 12.57199 9.63242 0.010827 -0.039398 -0.703571
9.54339 6.07411 9.72990 0.035094 0.002986 -0.263813
8.18009 8.31143 10.21731 0.059622 0.039543 -0.349492
9.54339 1.81355 10.31471 0.014404 -0.061315 -0.344014
8.18009 4.05087 10.80211 -0.014445 0.246070 0.266750
1.36359 14.59523 8.56021 0.012408 0.001243 -0.620008
0.00029 16.83255 9.04758 -0.020202 0.023056 -0.539387
1.36359 10.33467 9.14505 -0.001698 -0.041475 -0.645223
0.00029 12.57199 9.63242 0.005301 -0.033231 -0.698817
1.36359 6.07411 9.72990 0.013801 -0.014567 -0.249281
0.00029 8.31143 10.21731 0.024126 0.051162 -0.170278
1.36359 1.81355 10.31471 0.026069 -0.043907 -0.355882
0.00029 4.05087 10.80211 -0.006964 0.246837 0.283622
4.09019 14.59523 8.56021 0.004619 -0.008420 -0.629122
2.72689 16.83255 9.04758 -0.022649 0.018868 -0.542044
4.09019 10.33467 9.14505 0.008220 -0.027192 -0.633849
2.72689 12.57199 9.63242 -0.016341 -0.018107 -0.698900
4.09019 6.07411 9.72990 0.026102 -0.029336 -0.243364
2.72689 8.31143 10.21731 0.012336 0.044691 -0.026911
4.09019 1.81355 10.31471 0.001604 -0.073115 -0.320927
2.72689 4.05087 10.80211 -0.017702 0.235496 0.260592
6.81679 14.59523 8.56021 0.000524 -0.024834 -0.614737
5.45349 16.83255 9.04758 -0.014718 0.027289 -0.553638
6.81679 10.33467 9.14505 0.043934 -0.028809 -0.645659
5.45349 12.57199 9.63242 0.016519 -0.026131 -0.706987
6.81679 6.07411 9.72990 0.054538 -0.021076 -0.272007
5.45349 8.31143 10.21731 -0.057032 0.040224 -0.046149
6.81679 1.81355 10.31471 0.020566 -0.087395 -0.313230
5.45349 4.05087 10.80211 -0.010711 0.258527 0.237538
8.18009 14.91635 10.89961 -0.019424 0.001162 0.120914
6.81679 17.15367 11.38691 -0.023311 0.090583 0.177479
8.18009 10.65579 11.48441 -0.004560 -0.035503 0.071695
6.81679 12.89312 11.97181 0.040561 0.219421 0.198000
8.18009 6.39524 12.06931 0.006994 -0.373859 0.061951
6.83732 8.62794 12.51789 -0.022362 0.002569 0.098124
8.18018 2.16051 12.62015 -0.005113 0.007850 -0.010388
6.81668 4.35111 13.12878 0.025278 0.014335 0.013907
0.00029 14.91635 10.89961 0.013267 -0.006026 0.118799
9.54339 17.15367 11.38691 -0.009693 0.089780 0.194809
0.00029 10.65579 11.48441 0.103681 -0.071979 0.139852
9.54339 12.89312 11.97181 0.045151 0.261721 0.261429
0.00029 6.39524 12.06931 0.148558 -0.253468 0.101396
9.54816 8.63455 12.56657 0.001071 0.016055 -0.049708
0.00200 2.16214 12.62052 -0.004833 0.001702 0.009235
9.54269 4.35301 13.13622 -0.004723 -0.025332 0.028817
2.72689 14.91635 10.89961 0.017181 -0.005342 0.121986
1.36359 17.15367 11.38691 -0.040448 0.072080 0.182752
2.72689 10.65579 11.48441 0.107213 -0.211825 0.184544
1.36359 12.89312 11.97181 -0.001616 0.195227 0.268458
2.72689 6.39524 12.06931 0.037449 -0.197574 0.024727
1.37334 8.63770 12.55902 0.057814 0.007781 -0.095858
2.72422 2.15944 12.62062 -0.010615 0.008940 0.002788
1.36250 4.35792 13.13534 -0.004014 0.027287 0.022442
5.45349 14.91635 10.89961 -0.023774 -0.006161 0.150341
4.09019 17.15367 11.38691 -0.007534 0.083464 0.186257
5.45349 10.65579 11.48441 0.051932 -0.177654 0.127172
4.09019 12.89312 11.97181 0.015782 0.271391 0.184989
5.45349 6.39524 12.06931 -0.006176 -0.231020 0.108101
4.09282 8.62396 12.53140 0.023972 0.008053 0.020367
5.45433 2.16084 12.61742 -0.006666 -0.016008 -0.005524
4.09140 4.35043 13.12987 0.006297 0.004687 0.016446
6.83142 15.27040 13.21534 0.005988 -0.007378 0.003885
6.82147 0.12204 13.64658 -0.007862 0.000096 -0.000529
6.82348 10.96793 13.77667 -0.036283 -0.064528 0.017943
5.45989 13.19113 14.16162 0.009405 -0.055252 -0.011778
6.83709 6.80601 14.28316 0.005667 0.121132 -0.064871
5.45308 8.94587 14.85324 -0.651680 0.180872 0.710625
6.82310 2.39850 14.82689 0.008720 -0.009206 0.007540
9.55795 15.26677 13.21274 0.006295 -0.009429 0.007520
9.54519 0.12040 13.64653 -0.006776 0.000766 -0.003967
9.55108 10.97195 13.78951 -0.001738 0.110688 -0.007994
8.18543 13.20967 14.16552 -0.003569 0.005060 0.004300
9.56247 6.80839 14.28833 0.010689 -0.152217 -0.001850
8.20697 8.97226 14.79914 0.032192 0.001467 -0.051311
9.55652 2.39043 14.82730 -0.003045 -0.000146 0.007237
1.38138 15.27040 13.21448 0.002328 -0.014612 0.012195
1.36584 0.11978 13.64687 -0.004960 -0.002764 -0.007866
1.38170 10.95822 13.78694 0.095567 -0.084996 0.095767
0.00267 13.20725 14.16508 0.008368 -0.011211 -0.007411
1.37724 6.82106 14.28780 0.023326 0.090908 0.073179
-0.00473 8.97765 14.81182 -0.101422 -0.040815 -0.006660
1.37217 2.39907 14.82701 -0.002072 -0.008802 0.001460
4.10826 15.27298 13.21543 -0.005441 -0.010697 0.013469
4.09369 0.12091 13.64519 0.006527 -0.005109 -0.004799
4.08720 10.98569 13.76131 -0.067611 -0.185186 0.133051
2.72622 13.20407 14.16274 0.001743 -0.021222 -0.003125
4.08948 6.77344 14.27308 -0.075893 0.149878 0.033654
2.73670 8.97248 15.02057 -0.031271 -0.155413 0.216921
4.10633 2.39036 14.82691 -0.002669 -0.007860 -0.001305
3.42050 9.12568 16.98460 -0.497207 0.016449 -2.099784
4.76319 9.29051 16.61033 1.044359 -0.052437 0.908496
-----------------------------------------------------------------------------------
total drift: 0.048915 -0.077498 0.064574
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1230.9310600221 eV
energy without entropy= -1231.0924063221 energy(sigma->0) = -1230.98484212
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 1.0253: real time 1.0249
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8113.8875: real time 8115.2923
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 0.230 5.973 5.425 11.627
2 0.232 5.976 5.402 11.611
3 0.230 5.976 5.418 11.624
4 0.248 6.025 5.363 11.637
5 0.230 5.973 5.425 11.627
6 0.231 5.976 5.404 11.612
7 0.231 5.976 5.417 11.623
8 0.248 6.025 5.364 11.637
9 0.229 5.973 5.425 11.628
10 0.231 5.977 5.404 11.612
11 0.231 5.976 5.417 11.624
12 0.248 6.025 5.364 11.637
13 0.230 5.973 5.425 11.628
14 0.232 5.976 5.402 11.611
15 0.230 5.976 5.417 11.624
16 0.248 6.026 5.363 11.636
17 0.231 5.977 5.417 11.624
18 0.248 6.027 5.359 11.634
19 0.236 6.003 5.389 11.628
20 0.248 6.028 5.362 11.638
21 0.246 6.062 5.354 11.662
22 0.247 6.062 5.362 11.670
23 0.247 6.059 5.366 11.672
24 0.246 6.065 5.370 11.681
25 0.231 5.977 5.417 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 5.362 11.638
29 0.246 6.062 5.354 11.662
30 0.247 6.061 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 5.361 11.669
39 0.247 6.059 5.366 11.672
40 0.246 6.065 5.370 11.681
41 0.231 5.977 5.416 11.624
42 0.248 6.027 5.359 11.634
43 0.236 6.004 5.388 11.628
44 0.248 6.028 5.362 11.637
45 0.246 6.062 5.353 11.661
46 0.247 6.062 5.362 11.671
47 0.247 6.059 5.365 11.672
48 0.246 6.065 5.370 11.681
49 0.248 6.059 5.367 11.673
50 0.246 6.064 5.371 11.681
51 0.247 6.062 5.366 11.676
52 0.247 6.063 5.373 11.683
53 0.249 6.064 5.372 11.685
54 0.249 6.065 5.373 11.688
55 0.250 6.066 5.379 11.694
56 0.249 6.068 5.363 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 5.366 11.676
60 0.247 6.063 5.373 11.683
61 0.249 6.064 5.372 11.685
62 0.248 6.064 5.371 11.683
63 0.250 6.066 5.379 11.695
64 0.249 6.068 5.363 11.680
65 0.248 6.059 5.366 11.673
66 0.246 6.064 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 0.249 6.066 5.373 11.688
71 0.250 6.065 5.380 11.695
72 0.249 6.068 5.364 11.681
73 0.248 6.059 5.367 11.673
74 0.246 6.064 5.371 11.681
75 0.247 6.062 5.366 11.676
76 0.247 6.063 5.373 11.683
77 0.249 6.064 5.372 11.685
78 0.249 6.067 5.373 11.689
79 0.250 6.066 5.379 11.695
80 0.249 6.068 5.364 11.682
81 0.246 6.065 5.374 11.685
82 0.252 6.069 5.372 11.693
83 0.247 6.068 5.378 11.693
84 0.255 6.072 5.375 11.702
85 0.251 6.070 5.378 11.699
86 0.255 6.074 5.382 11.712
87 0.259 6.077 5.375 11.710
88 0.242 6.032 5.382 11.657
89 0.246 6.065 5.374 11.685
90 0.251 6.069 5.372 11.693
91 0.247 6.066 5.377 11.690
92 0.255 6.071 5.374 11.701
93 0.251 6.069 5.375 11.695
94 0.255 6.077 5.374 11.707
95 0.259 6.077 5.374 11.710
96 0.242 6.031 5.381 11.654
97 0.246 6.065 5.374 11.685
98 0.252 6.069 5.372 11.693
99 0.249 6.069 5.374 11.691
100 0.254 6.071 5.374 11.700
101 0.253 6.072 5.372 11.697
102 0.252 6.070 5.377 11.699
103 0.258 6.077 5.375 11.711
104 0.241 6.032 5.380 11.653
105 0.246 6.065 5.374 11.685
106 0.252 6.070 5.372 11.693
107 0.248 6.068 5.375 11.691
108 0.255 6.073 5.375 11.703
109 0.252 6.070 5.374 11.697
110 0.249 6.068 5.366 11.684
111 0.259 6.078 5.376 11.712
112 0.243 6.034 5.379 11.656
113 0.251 6.033 5.376 11.660
114 0.245 6.018 5.399 11.662
115 0.252 6.032 5.379 11.662
116 0.243 5.991 5.432 11.666
117 0.244 5.994 5.420 11.658
118 0.245 6.040 5.377 11.663
119 0.235 5.934 5.495 11.664
120 0.251 6.034 5.375 11.660
121 0.244 6.018 5.400 11.662
122 0.254 6.035 5.378 11.667
123 0.243 5.990 5.432 11.664
124 0.246 5.996 5.419 11.662
125 0.240 5.988 5.440 11.668
126 0.235 5.934 5.495 11.664
127 0.251 6.033 5.376 11.660
128 0.244 6.017 5.400 11.661
129 0.251 6.032 5.373 11.656
130 0.242 5.990 5.431 11.663
131 0.245 5.995 5.415 11.655
132 0.241 5.989 5.435 11.665
133 0.235 5.934 5.495 11.664
134 0.251 6.033 5.374 11.658
135 0.245 6.018 5.399 11.662
136 0.249 6.030 5.384 11.663
137 0.243 5.991 5.432 11.665
138 0.240 5.993 5.423 11.655
139 0.222 5.997 5.374 11.593
140 0.235 5.934 5.494 11.664
141 1.307 2.663 0.017 3.988
142 1.295 2.703 0.021 4.019
--------------------------------------------------
tot 36.94 850.47 753.87 1641.28
total amount of memory used by VASP MPI-rank0 859270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43547. 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): 8549.306
User time (sec): 7394.714
System time (sec): 1154.592
Elapsed time (sec): 8552.038
Maximum memory used (kb): 1374016.
Average memory used (kb): 0.
Minor page faults: 1520221
Major page faults: 0
Voluntary context switches: 95345