vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.11.09 07:22:56
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 1 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.164 0.313 0.253- 8 2.66 4 2.66 2 2.66 6 2.66 5 2.73 13 2.73 21 2.73 29 2.73
2 0.055 0.442 0.277- 21 2.66 1 2.66 13 2.66 19 2.66 6 2.73 14 2.73 22 2.73 30 2.73
3 0.133 0.067 0.282- 26 2.66 18 2.66 4 2.66 8 2.66 7 2.73 15 2.73 23 2.73 31 2.73
4 0.025 0.196 0.306- 13 2.66 1 2.66 3 2.66 15 2.66 21 2.66 23 2.66 8 2.73 16 2.73
24 2.73 32 2.73
5 0.414 0.313 0.253- 12 2.66 8 2.66 6 2.66 10 2.66 1 2.73 9 2.73 29 2.73 37 2.73
6 0.305 0.442 0.277- 29 2.66 5 2.66 1 2.66 27 2.66 2 2.73 10 2.73 30 2.73 38 2.73
7 0.383 0.067 0.282- 34 2.66 26 2.66 8 2.66 12 2.66 11 2.73 3 2.73 31 2.73 39 2.73
8 0.275 0.196 0.306- 1 2.66 5 2.66 7 2.66 3 2.66 29 2.66 31 2.66 4 2.73 12 2.73
32 2.73 40 2.73
9 0.664 0.313 0.253- 16 2.66 12 2.66 10 2.66 14 2.66 5 2.73 13 2.73 37 2.73 45 2.73
10 0.555 0.442 0.277- 37 2.66 9 2.66 5 2.66 35 2.66 6 2.73 14 2.73 38 2.73 46 2.73
11 0.633 0.067 0.282- 42 2.66 34 2.66 12 2.66 16 2.66 15 2.73 7 2.73 39 2.73 47 2.73
12 0.525 0.196 0.306- 5 2.66 9 2.66 11 2.66 7 2.66 37 2.66 39 2.66 8 2.73 16 2.73
40 2.73 48 2.73
13 0.914 0.313 0.253- 4 2.66 16 2.66 14 2.66 2 2.66 1 2.73 9 2.73 45 2.73 21 2.73
14 0.805 0.442 0.277- 45 2.66 13 2.66 9 2.66 43 2.66 10 2.73 2 2.73 46 2.73 22 2.73
15 0.883 0.067 0.282- 18 2.66 42 2.66 16 2.66 4 2.66 11 2.73 3 2.73 47 2.73 23 2.73
16 0.775 0.196 0.306- 9 2.66 13 2.66 15 2.66 11 2.66 45 2.66 47 2.66 4 2.73 12 2.73
48 2.73 24 2.73
17 0.103 0.822 0.311- 18 2.66 26 2.66 28 2.66 20 2.66 25 2.73 41 2.73 49 2.73 57 2.73
18 0.994 0.951 0.335- 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 0.487- 64 2.66 56 2.66 24 2.66 22 2.66 54 2.66 62 2.66 61 2.73 77 2.73
21 2.73 45 2.73 85 2.73 93 2.73
54 0.810 0.479 0.511- 83 2.66 85 2.66 53 2.66 77 2.66 75 2.66 51 2.66 86 2.68 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 0.487- 72 2.66 64 2.66 32 2.66 30 2.66 62 2.66 70 2.66 53 2.73 69 2.73
29 2.73 21 2.73 93 2.73 101 2.73
62 0.060 0.479 0.511- 91 2.66 93 2.66 61 2.66 53 2.66 51 2.66 59 2.66 102 2.72 70 2.73
54 2.73 30 2.73 22 2.73 94 2.74
63 0.138 0.104 0.516- 32 2.66 58 2.66 98 2.66 90 2.66 64 2.66 72 2.66 103 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 0.487- 80 2.66 72 2.66 40 2.66 38 2.66 70 2.66 78 2.66 61 2.73 77 2.73
37 2.73 29 2.73 101 2.73 109 2.73
70 0.310 0.479 0.511- 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 110 2.69 102 2.71
62 2.73 78 2.73 38 2.73 30 2.73
71 0.388 0.104 0.516- 40 2.66 66 2.66 106 2.66 98 2.66 72 2.66 80 2.66 111 2.70 103 2.70
39 2.73 31 2.73 79 2.73 63 2.73
72 0.279 0.233 0.540- 103 2.62 61 2.66 69 2.66 71 2.66 63 2.66 101 2.66 112 2.72 104 2.72
64 2.73 80 2.73 40 2.73 32 2.73
73 0.730 0.841 0.428- 52 2.66 76 2.66 74 2.66 50 2.66 44 2.66 42 2.66 49 2.73 65 2.73
41 2.73 33 2.73 105 2.73 81 2.73
74 0.621 0.969 0.452- 79 2.66 39 2.66 47 2.66 73 2.66 65 2.66 105 2.66 106 2.73 82 2.73
66 2.73 50 2.73 42 2.73 34 2.73
75 0.699 0.595 0.457- 44 2.66 76 2.66 52 2.66 46 2.66 54 2.66 78 2.66 107 2.73 83 2.73
51 2.73 67 2.73 43 2.73 35 2.73
76 0.591 0.724 0.482- 107 2.66 65 2.66 73 2.66 75 2.66 67 2.66 105 2.66 52 2.73 68 2.73
44 2.73 36 2.73 108 2.73 84 2.73
77 0.669 0.350 0.487- 56 2.66 80 2.66 48 2.66 46 2.66 78 2.66 54 2.66 53 2.73 69 2.73
45 2.73 37 2.73 109 2.73 85 2.73
78 0.560 0.479 0.511- 107 2.66 109 2.66 77 2.66 69 2.66 67 2.66 75 2.66 110 2.70 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 2.72
56 2.73 72 2.73 48 2.73 40 2.73
81 0.857 0.859 0.545- 82 2.66 90 2.66 92 2.66 84 2.66 52 2.66 50 2.66 113 2.70 120 2.71
89 2.73 105 2.73 49 2.73 73 2.73
82 0.749 0.988 0.569- 113 2.63 114 2.66 121 2.66 81 2.66 105 2.66 79 2.66 55 2.66 87 2.67
50 2.73 74 2.73 106 2.73 90 2.73
83 0.827 0.614 0.574- 86 2.64 54 2.66 52 2.66 84 2.66 92 2.66 94 2.67 115 2.67 122 2.70
51 2.73 75 2.73 91 2.73 107 2.73
84 0.718 0.743 0.599- 116 2.59 123 2.61 115 2.63 105 2.66 81 2.66 83 2.66 107 2.66 113 2.68
92 2.73 108 2.73 52 2.73 76 2.73
85 0.796 0.368 0.604- 117 2.61 124 2.64 86 2.65 54 2.66 56 2.66 94 2.67 96 2.68 88 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 2.65 115 2.66 107 2.66 109 2.66 54 2.68 78 2.70
125 2.70 94 2.71 118 2.73 110 2.75
87 0.766 0.124 0.631- 119 2.60 126 2.61 56 2.62 88 2.63 96 2.63 114 2.66 121 2.66 82 2.67
55 2.70 79 2.70 95 2.73 111 2.73
88 0.656 0.250 0.657- 119 2.58 111 2.63 87 2.63 109 2.68 85 2.68 117 2.70 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 2.66 102 2.67 94 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 2.65 81 2.66 89 2.66 91 2.66 83 2.66 120 2.68
84 2.73 100 2.73 60 2.73 52 2.73
93 0.046 0.368 0.604- 124 2.62 131 2.65 62 2.66 64 2.66 94 2.67 102 2.67 104 2.67 96 2.68
85 2.73 101 2.73 61 2.73 53 2.73
94 0.937 0.497 0.629- 124 2.50 125 2.62 122 2.63 132 2.64 91 2.67 83 2.67 93 2.67 85 2.67
86 2.71 102 2.74 62 2.74 54 2.74
95 0.016 0.124 0.631- 126 2.60 133 2.61 64 2.62 96 2.63 104 2.64 121 2.66 128 2.66 90 2.67
55 2.70 63 2.70 87 2.73 103 2.73
96 0.906 0.251 0.657- 126 2.59 87 2.63 95 2.63 85 2.68 93 2.68 124 2.71 56 2.72 64 2.72
104 2.73 88 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 2.63 128 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- 110 2.65 102 2.65 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 2.59 130 2.60 129 2.66 89 2.66 97 2.66 99 2.66 91 2.66 127 2.68
92 2.73 108 2.73 68 2.73 60 2.73
101 0.296 0.368 0.604- 138 2.62 131 2.63 110 2.65 102 2.66 70 2.66 72 2.66 112 2.68 104 2.68
93 2.73 109 2.73 69 2.73 61 2.73
102 0.188 0.497 0.627- 131 2.52 129 2.63 99 2.65 101 2.66 91 2.67 93 2.67 132 2.68 110 2.71
70 2.71 62 2.72 94 2.74 139 2.94
103 0.266 0.124 0.631- 133 2.60 140 2.61 72 2.62 112 2.63 104 2.63 128 2.66 135 2.66 98 2.67
63 2.70 71 2.70 95 2.73 111 2.73
104 0.156 0.251 0.657- 133 2.58 103 2.63 95 2.64 93 2.67 101 2.68 131 2.72 64 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 2.68
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 2.63 97 2.66 105 2.66 107 2.66 99 2.66 134 2.68
84 2.73 100 2.73 76 2.73 68 2.73
109 0.546 0.368 0.604- 138 2.62 117 2.64 110 2.66 86 2.66 78 2.66 80 2.66 112 2.67 88 2.68
85 2.73 101 2.73 77 2.73 69 2.73
110 0.436 0.497 0.626- 138 2.54 101 2.65 99 2.65 109 2.66 136 2.66 107 2.66 70 2.69 78 2.70
102 2.71 118 2.74 86 2.75 139 2.99
111 0.516 0.124 0.631- 140 2.60 119 2.61 80 2.62 88 2.63 112 2.63 135 2.66 114 2.66 106 2.67
71 2.70 79 2.70 103 2.73 87 2.73
112 0.406 0.251 0.657- 140 2.59 111 2.63 103 2.63 109 2.67 101 2.68 138 2.68 80 2.72 72 2.72
88 2.73 104 2.73
113 0.736 0.879 0.661- 82 2.63 121 2.63 114 2.64 123 2.64 116 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 2.57 134 2.63 113 2.64 87 2.66 82 2.66 106 2.66 111 2.66 121 2.72
135 2.73
115 0.705 0.632 0.689- 84 2.63 116 2.64 125 2.65 123 2.65 86 2.66 118 2.67 83 2.67 107 2.68
122 2.72 136 2.74
116 0.596 0.760 0.708- 84 2.59 108 2.60 136 2.64 115 2.64 134 2.65 113 2.66 123 2.73 137 2.73
117 0.676 0.391 0.714- 86 2.54 85 2.61 118 2.62 125 2.63 109 2.64 88 2.70 124 2.72 138 2.76
118 0.566 0.515 0.743- 142 1.75 117 2.62 138 2.64 115 2.67 136 2.69 86 2.73 110 2.74 125 2.75
139 2.78
119 0.643 0.138 0.741- 114 2.57 88 2.58 87 2.60 111 2.61 140 2.71 126 2.74
120 0.986 0.879 0.661- 90 2.63 128 2.63 130 2.64 121 2.64 123 2.65 92 2.68 89 2.70 81 2.71
113 2.73 127 2.73
121 0.876 0.007 0.682- 126 2.56 113 2.63 120 2.64 90 2.66 95 2.66 87 2.66 82 2.66 114 2.72
128 2.73
122 0.955 0.632 0.690- 125 2.61 132 2.61 94 2.63 130 2.65 92 2.65 123 2.65 91 2.69 83 2.70
115 2.72 129 2.74
123 0.846 0.761 0.708- 92 2.60 84 2.61 113 2.64 120 2.65 115 2.65 122 2.65 130 2.72 116 2.73
124 0.926 0.392 0.714- 94 2.50 125 2.59 132 2.60 93 2.62 85 2.64 96 2.71 117 2.72 131 2.72
125 0.818 0.517 0.740- 124 2.59 122 2.61 94 2.62 117 2.63 115 2.65 132 2.68 86 2.70 118 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 2.74
127 0.236 0.879 0.661- 98 2.63 135 2.63 137 2.64 128 2.64 130 2.65 100 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 95 2.66 90 2.66 121 2.73
135 2.73
129 0.206 0.631 0.690- 132 2.63 102 2.63 137 2.65 100 2.66 130 2.67 99 2.68 136 2.70 91 2.70
139 2.71 122 2.74
130 0.095 0.761 0.708- 92 2.60 100 2.60 120 2.64 122 2.65 127 2.65 129 2.67 123 2.72 137 2.73
131 0.176 0.393 0.714- 102 2.52 132 2.62 101 2.63 93 2.65 139 2.70 138 2.71 104 2.72 124 2.72
132 0.064 0.517 0.741- 124 2.60 122 2.61 131 2.62 129 2.63 94 2.64 125 2.68 102 2.68 139 2.74
133 0.143 0.138 0.741- 128 2.57 104 2.58 103 2.60 95 2.61 126 2.72 140 2.74
134 0.486 0.879 0.661- 106 2.62 114 2.63 135 2.64 116 2.65 137 2.66 108 2.68 105 2.70 97 2.72
113 2.72 127 2.73
135 0.376 0.007 0.682- 140 2.56 127 2.63 134 2.64 106 2.66 111 2.66 98 2.66 103 2.66 114 2.73
128 2.73
136 0.454 0.632 0.688- 108 2.63 116 2.64 137 2.64 110 2.66 99 2.67 107 2.68 118 2.69 129 2.70
115 2.74 139 2.76
137 0.345 0.760 0.708- 100 2.59 108 2.60 127 2.64 136 2.64 129 2.65 134 2.66 130 2.73 116 2.73
138 0.423 0.391 0.714- 110 2.54 101 2.62 109 2.62 118 2.64 112 2.68 131 2.71 117 2.76 139 2.76
139 0.314 0.519 0.757- 141 1.67 131 2.70 129 2.71 132 2.74 138 2.76 136 2.76 118 2.78 102 2.94
110 2.99
140 0.394 0.138 0.741- 135 2.56 112 2.59 111 2.60 103 2.61 119 2.71 133 2.74
141 0.338 0.528 0.839- 139 1.67
142 0.545 0.534 0.828- 118 1.75
LATTYP: Found a simple monoclinic cell.
ALAT = 19.8130568518
B/A-ratio = 1.0094353511
C/A-ratio = 1.3539879663
COS(beta) = -0.9343773524
Lattice vectors:
A1 = ( -9.5431059100, -17.3633623300, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -20.0000000000)
A3 = ( 20.4495059100, 17.3633623300, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3787.4355
direct lattice vectors reciprocal lattice vectors
10.906400000 0.000000000 0.000000000 0.091689283 0.007199035 0.000000000
-1.363294090 17.363362330 0.000000000 0.000000000 0.057592532 0.000000000
0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000
length of vectors
10.906400000 17.416799998 20.000000000 0.091971467 0.057592532 0.050000000
position of ions in fractional coordinates (direct lattice)
0.164140660 0.312808870 0.252617490
0.055247290 0.441661890 0.276985990
0.133468620 0.067432490 0.281859490
0.024575240 0.196285510 0.306227990
0.414140660 0.312808870 0.252617490
0.305247290 0.441661890 0.276985990
0.383468620 0.067432490 0.281859490
0.274575240 0.196285510 0.306227990
0.664140660 0.312808870 0.252617490
0.555247290 0.441661890 0.276985990
0.633468620 0.067432490 0.281859490
0.524575240 0.196285510 0.306227990
0.914140660 0.312808870 0.252617490
0.805247290 0.441661890 0.276985990
0.883468620 0.067432490 0.281859490
0.774575240 0.196285510 0.306227990
0.102796570 0.822056110 0.311101490
0.993903190 0.950909130 0.335469990
0.072124520 0.576679730 0.340343990
0.963231150 0.705532750 0.364712490
0.041452470 0.331303350 0.369585990
0.932559100 0.460156370 0.393954490
0.010780430 0.085926970 0.398828490
0.901887050 0.214779990 0.423196990
0.352796570 0.822056110 0.311101490
0.243903190 0.950909130 0.335469990
0.322124520 0.576679730 0.340343990
0.213231150 0.705532750 0.364712490
0.291452470 0.331303350 0.369585990
0.182559100 0.460156370 0.393954490
0.260780430 0.085926970 0.398828490
0.151887050 0.214779990 0.423196990
0.602796570 0.822056110 0.311101490
0.493903190 0.950909130 0.335469990
0.572124520 0.576679730 0.340343990
0.463231150 0.705532750 0.364712490
0.541452470 0.331303350 0.369585990
0.432559100 0.460156370 0.393954490
0.510780430 0.085926970 0.398828490
0.401887050 0.214779990 0.423196990
0.852796570 0.822056110 0.311101490
0.743903190 0.950909130 0.335469990
0.822124520 0.576679730 0.340343990
0.713231150 0.705532750 0.364712490
0.791452470 0.331303350 0.369585990
0.682559100 0.460156370 0.393954490
0.760780430 0.085926970 0.398828490
0.651887050 0.214779990 0.423196990
0.980108380 0.840550590 0.428070490
0.871215010 0.969403610 0.452438990
0.949436330 0.595174210 0.457312490
0.840542960 0.724027230 0.481680990
0.918764280 0.349797840 0.486554990
0.809870910 0.478650850 0.510925490
0.888092240 0.104421460 0.515795490
0.779198860 0.233274470 0.540165490
0.230108380 0.840550590 0.428070490
0.121215010 0.969403610 0.452438990
0.199436330 0.595174210 0.457312490
0.090542960 0.724027230 0.481680990
0.168764280 0.349797840 0.486554990
0.059870910 0.478650850 0.510925490
0.138092240 0.104421460 0.515795490
0.029198860 0.233274470 0.540165490
0.480108380 0.840550590 0.428070490
0.371215010 0.969403610 0.452438990
0.449436330 0.595174210 0.457312490
0.340542960 0.724027230 0.481680990
0.418764280 0.349797840 0.486554990
0.309870910 0.478650850 0.510925490
0.388092240 0.104421460 0.515795490
0.279198860 0.233274470 0.540165490
0.730108380 0.840550590 0.428070490
0.621215010 0.969403610 0.452438990
0.699436330 0.595174210 0.457312490
0.590542960 0.724027230 0.481680990
0.668764280 0.349797840 0.486554990
0.559870910 0.478650850 0.510925490
0.638092240 0.104421460 0.515795490
0.529198860 0.233274470 0.540165490
0.857420190 0.859045080 0.545040490
0.748526820 0.987898090 0.569405490
0.826748140 0.613668700 0.574280490
0.717854770 0.742521710 0.598650490
0.796076090 0.368292320 0.603525490
0.688711020 0.496901940 0.625742950
0.765724450 0.124371750 0.631016080
0.656262160 0.250431840 0.656542810
0.107420190 0.859045080 0.545040490
0.998526820 0.987898090 0.569405490
0.076748140 0.613668700 0.574280490
0.967854770 0.742521710 0.598650490
0.046076090 0.368292320 0.603525490
0.937458640 0.497454450 0.628713000
0.015584910 0.124383720 0.631099390
0.906311060 0.250709950 0.657014540
0.357420190 0.859045080 0.545040490
0.248526820 0.987898090 0.569405490
0.326748140 0.613668700 0.574280490
0.217854770 0.742521710 0.598650490
0.296076090 0.368292320 0.603525490
0.188344320 0.497277810 0.627367140
0.265523190 0.124450390 0.631111850
0.156298090 0.250855410 0.656910700
0.607420190 0.859045080 0.545040490
0.498526820 0.987898090 0.569405490
0.576748140 0.613668700 0.574280490
0.467854770 0.742521710 0.598650490
0.546076090 0.368292320 0.603525490
0.436386230 0.496743500 0.626001720
0.515541910 0.124420380 0.631011300
0.406423740 0.250736670 0.656705270
0.736195030 0.879376600 0.660889770
0.626428760 0.006988040 0.682359790
0.704964300 0.631776680 0.688536190
0.595508410 0.759718070 0.707985960
0.676357030 0.391130470 0.713720280
0.566289330 0.515274850 0.742831710
0.642714510 0.138176690 0.741338060
0.986174830 0.879134880 0.660678620
0.876196840 0.006864240 0.682398130
0.954710130 0.631537710 0.689550110
0.845708280 0.760739320 0.708325030
0.925770560 0.392424220 0.714157950
0.818101100 0.516581390 0.740319440
0.893440330 0.137813280 0.741369670
0.236332860 0.879343690 0.660884380
0.126139320 0.006940000 0.682354480
0.205780630 0.630766930 0.689507320
0.095083110 0.760746080 0.708287830
0.175587480 0.392742440 0.714457240
0.063711250 0.516933520 0.740910320
0.143036890 0.138219010 0.741360420
0.486477980 0.879496050 0.660788510
0.376292840 0.006870170 0.682366440
0.453609730 0.632031010 0.688331340
0.345014990 0.760428070 0.707964690
0.423301120 0.390504120 0.713629090
0.313571780 0.518935460 0.757207150
0.393855250 0.137735570 0.741380880
0.337838220 0.527552150 0.839481120
0.545347630 0.533726000 0.827902990
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)
0.16414066 0.31280887 0.25261749
0.05524729 0.44166189 0.27698599
0.13346862 0.06743249 0.28185949
0.02457524 0.19628551 0.30622799
0.41414066 0.31280887 0.25261749
0.30524729 0.44166189 0.27698599
0.38346862 0.06743249 0.28185949
0.27457524 0.19628551 0.30622799
0.66414066 0.31280887 0.25261749
0.55524729 0.44166189 0.27698599
0.63346862 0.06743249 0.28185949
0.52457524 0.19628551 0.30622799
0.91414066 0.31280887 0.25261749
0.80524729 0.44166189 0.27698599
0.88346862 0.06743249 0.28185949
0.77457524 0.19628551 0.30622799
0.10279657 0.82205611 0.31110149
0.99390319 0.95090913 0.33546999
0.07212452 0.57667973 0.34034399
0.96323115 0.70553275 0.36471249
0.04145247 0.33130335 0.36958599
0.93255910 0.46015637 0.39395449
0.01078043 0.08592697 0.39882849
0.90188705 0.21477999 0.42319699
0.35279657 0.82205611 0.31110149
0.24390319 0.95090913 0.33546999
0.32212452 0.57667973 0.34034399
0.21323115 0.70553275 0.36471249
0.29145247 0.33130335 0.36958599
0.18255910 0.46015637 0.39395449
0.26078043 0.08592697 0.39882849
0.15188705 0.21477999 0.42319699
0.60279657 0.82205611 0.31110149
0.49390319 0.95090913 0.33546999
0.57212452 0.57667973 0.34034399
0.46323115 0.70553275 0.36471249
0.54145247 0.33130335 0.36958599
0.43255910 0.46015637 0.39395449
0.51078043 0.08592697 0.39882849
0.40188705 0.21477999 0.42319699
0.85279657 0.82205611 0.31110149
0.74390319 0.95090913 0.33546999
0.82212452 0.57667973 0.34034399
0.71323115 0.70553275 0.36471249
0.79145247 0.33130335 0.36958599
0.68255910 0.46015637 0.39395449
0.76078043 0.08592697 0.39882849
0.65188705 0.21477999 0.42319699
0.98010838 0.84055059 0.42807049
0.87121501 0.96940361 0.45243899
0.94943633 0.59517421 0.45731249
0.84054296 0.72402723 0.48168099
0.91876428 0.34979784 0.48655499
0.80987091 0.47865085 0.51092549
0.88809224 0.10442146 0.51579549
0.77919886 0.23327447 0.54016549
0.23010838 0.84055059 0.42807049
0.12121501 0.96940361 0.45243899
0.19943633 0.59517421 0.45731249
0.09054296 0.72402723 0.48168099
0.16876428 0.34979784 0.48655499
0.05987091 0.47865085 0.51092549
0.13809224 0.10442146 0.51579549
0.02919886 0.23327447 0.54016549
0.48010838 0.84055059 0.42807049
0.37121501 0.96940361 0.45243899
0.44943633 0.59517421 0.45731249
0.34054296 0.72402723 0.48168099
0.41876428 0.34979784 0.48655499
0.30987091 0.47865085 0.51092549
0.38809224 0.10442146 0.51579549
0.27919886 0.23327447 0.54016549
0.73010838 0.84055059 0.42807049
0.62121501 0.96940361 0.45243899
0.69943633 0.59517421 0.45731249
0.59054296 0.72402723 0.48168099
0.66876428 0.34979784 0.48655499
0.55987091 0.47865085 0.51092549
0.63809224 0.10442146 0.51579549
0.52919886 0.23327447 0.54016549
0.85742019 0.85904508 0.54504049
0.74852682 0.98789809 0.56940549
0.82674814 0.61366870 0.57428049
0.71785477 0.74252171 0.59865049
0.79607609 0.36829232 0.60352549
0.68871102 0.49690194 0.62574295
0.76572445 0.12437175 0.63101608
0.65626216 0.25043184 0.65654281
0.10742019 0.85904508 0.54504049
0.99852682 0.98789809 0.56940549
0.07674814 0.61366870 0.57428049
0.96785477 0.74252171 0.59865049
0.04607609 0.36829232 0.60352549
0.93745864 0.49745445 0.62871300
0.01558491 0.12438372 0.63109939
0.90631106 0.25070995 0.65701454
0.35742019 0.85904508 0.54504049
0.24852682 0.98789809 0.56940549
0.32674814 0.61366870 0.57428049
0.21785477 0.74252171 0.59865049
0.29607609 0.36829232 0.60352549
0.18834432 0.49727781 0.62736714
0.26552319 0.12445039 0.63111185
0.15629809 0.25085541 0.65691070
0.60742019 0.85904508 0.54504049
0.49852682 0.98789809 0.56940549
0.57674814 0.61366870 0.57428049
0.46785477 0.74252171 0.59865049
0.54607609 0.36829232 0.60352549
0.43638623 0.49674350 0.62600172
0.51554191 0.12442038 0.63101130
0.40642374 0.25073667 0.65670527
0.73619503 0.87937660 0.66088977
0.62642876 0.00698804 0.68235979
0.70496430 0.63177668 0.68853619
0.59550841 0.75971807 0.70798596
0.67635703 0.39113047 0.71372028
0.56628933 0.51527485 0.74283171
0.64271451 0.13817669 0.74133806
0.98617483 0.87913488 0.66067862
0.87619684 0.00686424 0.68239813
0.95471013 0.63153771 0.68955011
0.84570828 0.76073932 0.70832503
0.92577056 0.39242422 0.71415795
0.81810110 0.51658139 0.74031944
0.89344033 0.13781328 0.74136967
0.23633286 0.87934369 0.66088438
0.12613932 0.00694000 0.68235448
0.20578063 0.63076693 0.68950732
0.09508311 0.76074608 0.70828783
0.17558748 0.39274244 0.71445724
0.06371125 0.51693352 0.74091032
0.14303689 0.13821901 0.74136042
0.48647798 0.87949605 0.66078851
0.37629284 0.00687017 0.68236644
0.45360973 0.63203101 0.68833134
0.34501499 0.76042807 0.70796469
0.42330112 0.39050412 0.71362909
0.31357178 0.51893546 0.75720715
0.39385525 0.13773557 0.74138088
0.33783822 0.52755215 0.83948112
0.54534763 0.53372600 0.82790299
position of ions in cartesian coordinates (Angst):
1.36373321 5.43141375 5.05234980
0.00043400 7.66873542 5.53971980
1.36373184 1.17085476 5.63718980
0.00043252 3.40817643 6.12455980
4.09033321 5.43141375 5.05234980
2.72703400 7.66873542 5.53971980
4.09033184 1.17085476 5.63718980
2.72703252 3.40817643 6.12455980
6.81693321 5.43141375 5.05234980
5.45363400 7.66873542 5.53971980
6.81693184 1.17085476 5.63718980
5.45363252 3.40817643 6.12455980
9.54353321 5.43141375 5.05234980
8.18023400 7.66873542 5.53971980
9.54353184 1.17085476 5.63718980
8.18023252 3.40817643 6.12455980
0.00043627 14.27365809 6.22202980
9.54353695 16.51097977 6.70939980
0.00043480 10.01309910 6.80687980
9.54353559 12.25042077 7.29424980
0.00043332 5.75254011 7.39171980
9.54353411 7.98986178 7.87908980
0.00043195 1.49198111 7.97656980
9.54353263 3.72930279 8.46393980
2.72703627 14.27365809 6.22202980
1.36373695 16.51097977 6.70939980
2.72703480 10.01309910 6.80687980
1.36373559 12.25042077 7.29424980
2.72703332 5.75254011 7.39171980
1.36373411 7.98986178 7.87908980
2.72703195 1.49198111 7.97656980
1.36373263 3.72930279 8.46393980
5.45363627 14.27365809 6.22202980
4.09033695 16.51097977 6.70939980
5.45363480 10.01309910 6.80687980
4.09033559 12.25042077 7.29424980
5.45363332 5.75254011 7.39171980
4.09033411 7.98986178 7.87908980
5.45363195 1.49198111 7.97656980
4.09033263 3.72930279 8.46393980
8.18023627 14.27365809 6.22202980
6.81693695 16.51097977 6.70939980
8.18023480 10.01309910 6.80687980
6.81693559 12.25042077 7.29424980
8.18023332 5.75254011 7.39171980
6.81693411 7.98986178 7.87908980
8.18023195 1.49198111 7.97656980
6.81693263 3.72930279 8.46393980
9.54353638 14.59478445 8.56140980
8.18023717 16.83210612 9.04877980
9.54353491 10.33422546 9.14624980
8.18023570 12.57154713 9.63361980
9.54353342 6.07366664 9.73109980
8.18023422 8.31098814 10.21850980
9.54353205 1.81310765 10.31590980
8.18023274 4.05042914 10.80330980
1.36373638 14.59478445 8.56140980
0.00043717 16.83210612 9.04877980
1.36373491 10.33422546 9.14624980
0.00043570 12.57154713 9.63361980
1.36373342 6.07366664 9.73109980
0.00043422 8.31098814 10.21850980
1.36373205 1.81310765 10.31590980
0.00043274 4.05042914 10.80330980
4.09033638 14.59478445 8.56140980
2.72703717 16.83210612 9.04877980
4.09033491 10.33422546 9.14624980
2.72703570 12.57154713 9.63361980
4.09033342 6.07366664 9.73109980
2.72703422 8.31098814 10.21850980
4.09033205 1.81310765 10.31590980
2.72703274 4.05042914 10.80330980
6.81693638 14.59478445 8.56140980
5.45363717 16.83210612 9.04877980
6.81693491 10.33422546 9.14624980
5.45363570 12.57154713 9.63361980
6.81693342 6.07366664 9.73109980
5.45363422 8.31098814 10.21850980
6.81693205 1.81310765 10.31590980
5.45363274 4.05042914 10.80330980
8.18023648 14.91591098 10.90080980
6.81693728 17.15323248 11.38810980
8.18023500 10.65535199 11.48560980
6.81693580 12.89267349 11.97300980
8.18023352 6.39479300 12.07050980
6.83393439 8.62788843 12.51485900
8.18174187 2.15951176 12.62032160
6.81604537 4.34833878 13.13085620
0.00043648 14.91591098 10.90080980
9.54353728 17.15323248 11.38810980
0.00043500 10.65535199 11.48560980
9.54353580 12.89267349 11.97300980
0.00043352 6.39479300 12.07050980
9.54612220 8.63748186 12.57426000
0.00040367 2.15971960 12.62198780
9.54279955 4.35316770 13.14029080
2.72703648 14.91591098 10.90080980
1.36373728 17.15323248 11.38810980
2.72703500 10.65535199 11.48560980
1.36373580 12.89267349 11.97300980
2.72703352 6.39479300 12.07050980
1.37622259 8.63441479 12.54734280
2.72623964 2.16087721 12.62223700
1.36265979 4.35569338 13.13821400
5.45363648 14.91591098 10.90080980
4.09033728 17.15323248 11.38810980
5.45363500 10.65535199 11.48560980
4.09033580 12.89267349 11.97300980
5.45363352 6.39479300 12.07050980
4.08219530 8.62513738 12.52003440
5.45308472 2.16035614 12.62022600
4.09079206 4.35363165 13.13410540
6.83038855 15.26893453 13.21779540
6.82255587 0.12133587 13.64719580
6.82732523 10.96976741 13.77072380
5.45913377 13.19126012 14.15971920
6.84339445 6.79134007 14.27440560
5.47370679 8.94690392 14.85663420
6.82132607 2.39921193 14.82676120
9.55709778 15.26473746 13.21357240
9.54679524 0.11918629 13.64796260
9.55147893 10.96561808 13.79100220
8.18652137 13.20899245 14.16650060
9.56183442 6.81380392 14.28315900
8.21828548 8.96958985 14.80638880
9.55633758 2.39290191 14.82739340
1.37873665 15.26836310 13.21768760
1.36626462 0.12050173 13.64708960
1.38440504 10.95223475 13.79014640
-0.00010620 13.20910983 14.16575660
1.37960384 6.81932929 14.28914480
-0.00987204 8.97570401 14.81820640
1.37158438 2.39994675 14.82720840
4.10671167 15.27100858 13.21577020
4.09463417 0.11928925 13.64732880
4.08560502 10.97418343 13.76662680
2.72618439 13.20358811 14.15929380
4.08431938 6.78046453 14.27258180
2.71247762 9.01046442 15.14414300
4.10776881 2.39155261 14.82761760
2.96539003 9.16007913 16.78962240
5.22015389 9.26727792 16.55805980
--------------------------------------------------------------------------------------------------------
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 859275. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43552. kBytes
fftplans : 34240. kBytes
grid : 72861. kBytes
one-center: 2208. kBytes
wavefun : 676414. kBytes
INWAV: cpu time 0.0001: real time 0.0001
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 57 NGZ = 65
(NGX =108 NGY =180 NGZ =196)
gives a total of 129675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1972.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1775
Maximum index for augmentation-charges 1422 (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 0.0340: real time 0.0340
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6610: real time 0.6608
SETDIJ: cpu time 0.1275: real time 0.1274
EDDAV: cpu time 194.1758: real time 194.2087
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 194.9696: real time 195.0023
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.2045212E+05 (-0.1104088E+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 = 510830.22240380
-Hartree energ DENC = -763533.14001343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.66974388
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.00597467
eigenvalues EBANDS = -9234.65708275
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20452.12091235 eV
energy without entropy = 20452.11493768 energy(sigma->0) = 20452.11892080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 169.8385: real time 170.2547
DOS: cpu time 0.0074: real time 0.0074
--------------------------------------------
LOOP: cpu time 169.8466: real time 170.2627
eigenvalue-minimisations : 4984
total energy-change (2. order) :-0.2088341E+05 (-0.2015237E+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 = 510830.22240380
-Hartree energ DENC = -763533.14001343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.66974388
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.04377638
eigenvalues EBANDS = -30118.02159504
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.29335099 eV
energy without entropy = -431.24957461 energy(sigma->0) = -431.27875886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 197.7101: real time 197.9228
DOS: cpu time 0.0031: real time 0.0031
--------------------------------------------
LOOP: cpu time 197.7138: real time 197.9265
eigenvalue-minimisations : 6120
total energy-change (2. order) :-0.8535670E+03 (-0.7975636E+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 = 510830.22240380
-Hartree energ DENC = -763533.14001343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.66974388
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.12834010
eigenvalues EBANDS = -30971.76070872
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1284.86034819 eV
energy without entropy = -1284.98868829 energy(sigma->0) = -1284.90312823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 199.8005: real time 199.7892
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 199.8037: real time 199.7924
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.4629251E+02 (-0.4448234E+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 = 510830.22240380
-Hartree energ DENC = -763533.14001343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.66974388
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.12333647
eigenvalues EBANDS = -31018.04821464
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1331.15285774 eV
energy without entropy = -1331.27619421 energy(sigma->0) = -1331.19396990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 210.7216: real time 210.9127
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 3.2994: real time 3.3557
MIXING: cpu time 0.0277: real time 0.0277
--------------------------------------------
LOOP: cpu time 214.0541: real time 214.3015
eigenvalue-minimisations : 6512
total energy-change (2. order) :-0.1823960E+01 (-0.1793881E+01)
number of electron 1972.0000212 magnetization
augmentation part 688.2921567 magnetization
Broyden mixing:
rms(total) = 0.13521E+02 rms(broyden)= 0.13521E+02
rms(prec ) = 0.13943E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -763533.14001343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8152.66974388
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.12030107
eigenvalues EBANDS = -31019.86913915
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.97681765 eV
energy without entropy = -1333.09711872 energy(sigma->0) = -1333.01691800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.8810: real time 0.8806
SETDIJ: cpu time 0.1160: real time 0.1159
EDDAV: cpu time 189.6990: real time 189.7235
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.4751: real time 1.4821
MIXING: cpu time 0.0232: real time 0.0232
--------------------------------------------
LOOP: cpu time 192.1993: real time 192.2304
eigenvalue-minimisations : 5720
total energy-change (2. order) :-0.4816715E+01 (-0.4116668E+02)
number of electron 1972.0000182 magnetization
augmentation part 717.1961506 magnetization
Broyden mixing:
rms(total) = 0.97404E+01 rms(broyden)= 0.97399E+01
rms(prec ) = 0.13654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762828.76677088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8038.88499565
PAW double counting = 231926.62372703 -230271.97499760
entropy T*S EENTRO = 0.06599273
eigenvalues EBANDS = -31210.27423228
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1337.79353279 eV
energy without entropy = -1337.85952552 energy(sigma->0) = -1337.81553037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.6638: real time 0.6637
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 198.1009: real time 198.1559
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 2.4360: real time 2.4394
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 201.3279: real time 201.3861
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.4770698E+03 (-0.6730159E+02)
number of electron 1972.0000286 magnetization
augmentation part 744.7944768 magnetization
Broyden mixing:
rms(total) = 0.21035E+02 rms(broyden)= 0.21034E+02
rms(prec ) = 0.35418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
1.2878 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -760209.98148619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8031.89493082
PAW double counting = 236036.87257434 -234441.52128054
entropy T*S EENTRO = -0.09420574
eigenvalues EBANDS = -34239.68162594
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1814.86334069 eV
energy without entropy = -1814.76913495 energy(sigma->0) = -1814.83193878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7366: real time 0.7364
SETDIJ: cpu time 0.1017: real time 0.1017
EDDAV: cpu time 213.0071: real time 213.0002
DOS: cpu time 0.0063: real time 0.0063
CHARGE: cpu time 2.3252: real time 2.3561
MIXING: cpu time 0.0282: real time 0.0282
--------------------------------------------
LOOP: cpu time 216.2058: real time 216.2297
eigenvalue-minimisations : 6632
total energy-change (2. order) : 0.1418949E+03 (-0.5457775E+02)
number of electron 1972.0000221 magnetization
augmentation part 739.3942788 magnetization
Broyden mixing:
rms(total) = 0.17382E+02 rms(broyden)= 0.17381E+02
rms(prec ) = 0.33091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
1.4550 0.1690 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -761221.47756555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.73909062
PAW double counting = 244351.01440605 -242799.40882724
entropy T*S EENTRO = -0.13751568
eigenvalues EBANDS = -33040.34574033
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1672.96839957 eV
energy without entropy = -1672.83088388 energy(sigma->0) = -1672.92256101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7254: real time 0.7253
SETDIJ: cpu time 0.1057: real time 0.1057
EDDAV: cpu time 214.7778: real time 214.7776
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 2.9971: real time 3.0089
MIXING: cpu time 0.0242: real time 0.0242
--------------------------------------------
LOOP: cpu time 218.6373: real time 218.6487
eigenvalue-minimisations : 6624
total energy-change (2. order) : 0.3987190E+03 (-0.2180637E+02)
number of electron 1972.0000195 magnetization
augmentation part 719.6689839 magnetization
Broyden mixing:
rms(total) = 0.58407E+01 rms(broyden)= 0.58398E+01
rms(prec ) = 0.92379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
1.5922 0.4778 0.1718 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762401.75414725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8030.13422842
PAW double counting = 250629.96101590 -249097.67049202
entropy T*S EENTRO = -0.08639309
eigenvalues EBANDS = -31442.48133058
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1274.24936606 eV
energy without entropy = -1274.16297297 energy(sigma->0) = -1274.22056837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7898: real time 0.7896
SETDIJ: cpu time 0.1216: real time 0.1216
EDDAV: cpu time 210.6797: real time 210.6997
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 1.9027: real time 1.9339
MIXING: cpu time 0.0265: real time 0.0264
--------------------------------------------
LOOP: cpu time 213.5250: real time 213.5760
eigenvalue-minimisations : 6528
total energy-change (2. order) :-0.3424164E+02 (-0.1707337E+02)
number of electron 1972.0000254 magnetization
augmentation part 722.1762383 magnetization
Broyden mixing:
rms(total) = 0.75512E+01 rms(broyden)= 0.75507E+01
rms(prec ) = 0.12929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
1.6228 0.5222 0.0832 0.1978 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762340.75514236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8023.23747118
PAW double counting = 255733.21898707 -254237.23635367
entropy T*S EENTRO = 0.03272695
eigenvalues EBANDS = -31494.63645034
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1308.49100862 eV
energy without entropy = -1308.52373557 energy(sigma->0) = -1308.50191760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7113: real time 0.7114
SETDIJ: cpu time 0.1117: real time 0.1117
EDDAV: cpu time 207.4369: real time 207.4392
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 1.5010: real time 1.5110
MIXING: cpu time 0.0296: real time 0.0296
--------------------------------------------
LOOP: cpu time 209.7954: real time 209.8077
eigenvalue-minimisations : 6472
total energy-change (2. order) : 0.6134075E+02 (-0.6271409E+01)
number of electron 1972.0000227 magnetization
augmentation part 720.0253328 magnetization
Broyden mixing:
rms(total) = 0.35272E+01 rms(broyden)= 0.35264E+01
rms(prec ) = 0.53367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4667
1.6004 0.4392 0.3934 0.1650 0.0839 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762190.94206327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8020.78655098
PAW double counting = 256997.88594907 -255516.59936439
entropy T*S EENTRO = 0.01238637
eigenvalues EBANDS = -31565.94146838
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1247.15025707 eV
energy without entropy = -1247.16264344 energy(sigma->0) = -1247.15438586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7604: real time 0.7601
SETDIJ: cpu time 0.1282: real time 0.1282
EDDAV: cpu time 200.7321: real time 200.7565
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5357: real time 1.5386
MIXING: cpu time 0.0261: real time 0.0261
--------------------------------------------
LOOP: cpu time 203.1861: real time 203.2131
eigenvalue-minimisations : 6144
total energy-change (2. order) : 0.1197693E+02 (-0.3049812E+01)
number of electron 1972.0000206 magnetization
augmentation part 719.4811971 magnetization
Broyden mixing:
rms(total) = 0.20546E+01 rms(broyden)= 0.20542E+01
rms(prec ) = 0.24014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
1.5389 0.5583 0.5583 0.2162 0.1714 0.0836 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762145.32105878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8018.30480562
PAW double counting = 256802.11996237 -255331.14822209
entropy T*S EENTRO = 0.13929837
eigenvalues EBANDS = -31586.91586027
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235.17332222 eV
energy without entropy = -1235.31262058 energy(sigma->0) = -1235.21975501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.6603: real time 0.6603
SETDIJ: cpu time 0.1027: real time 0.1027
EDDAV: cpu time 189.5830: real time 189.6031
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5652: real time 1.5713
MIXING: cpu time 0.0276: real time 0.0276
--------------------------------------------
LOOP: cpu time 191.9424: real time 191.9686
eigenvalue-minimisations : 5840
total energy-change (2. order) : 0.9006036E+00 (-0.6323157E+00)
number of electron 1972.0000233 magnetization
augmentation part 719.6300986 magnetization
Broyden mixing:
rms(total) = 0.17021E+01 rms(broyden)= 0.17020E+01
rms(prec ) = 0.18985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4421
1.5173 0.5960 0.5960 0.2349 0.2349 0.1668 0.0836 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762138.29613343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.16804427
PAW double counting = 255116.04899508 -253654.71951087
entropy T*S EENTRO = 0.18602001
eigenvalues EBANDS = -31580.30788621
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.27271859 eV
energy without entropy = -1234.45873860 energy(sigma->0) = -1234.33472526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.6572: real time 0.6571
SETDIJ: cpu time 0.1038: real time 0.1037
EDDAV: cpu time 188.1149: real time 188.1364
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5643: real time 1.5764
MIXING: cpu time 0.0288: real time 0.0289
--------------------------------------------
LOOP: cpu time 190.4731: real time 190.5065
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.6355765E+00 (-0.1918042E+00)
number of electron 1972.0000213 magnetization
augmentation part 719.7871348 magnetization
Broyden mixing:
rms(total) = 0.14824E+01 rms(broyden)= 0.14824E+01
rms(prec ) = 0.15988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4543
1.4952 0.7296 0.7296 0.3793 0.2375 0.0836 0.1069 0.1634 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762123.26713614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8013.97788156
PAW double counting = 254059.43342603 -252602.68967175
entropy T*S EENTRO = 0.16109555
eigenvalues EBANDS = -31588.90048990
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.63714208 eV
energy without entropy = -1233.79823763 energy(sigma->0) = -1233.69084060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.6570: real time 0.6569
SETDIJ: cpu time 0.1008: real time 0.1008
EDDAV: cpu time 188.5117: real time 188.5337
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5647: real time 1.5798
MIXING: cpu time 0.0305: real time 0.0305
--------------------------------------------
LOOP: cpu time 190.8683: real time 190.9053
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.1047349E+00 (-0.9605894E-01)
number of electron 1972.0000215 magnetization
augmentation part 720.1157743 magnetization
Broyden mixing:
rms(total) = 0.13555E+01 rms(broyden)= 0.13555E+01
rms(prec ) = 0.15410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
1.4742 0.8769 0.8769 0.4089 0.2757 0.1811 0.1780 0.0836 0.1071 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762107.18691451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.63180709
PAW double counting = 252397.70783498 -250947.52268847
entropy T*S EENTRO = 0.17422635
eigenvalues EBANDS = -31596.98442514
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.53240714 eV
energy without entropy = -1233.70663349 energy(sigma->0) = -1233.59048259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6273: real time 0.6271
SETDIJ: cpu time 0.1043: real time 0.1043
EDDAV: cpu time 197.0981: real time 197.1050
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5491: real time 1.5595
MIXING: cpu time 0.0301: real time 0.0301
--------------------------------------------
LOOP: cpu time 199.4123: real time 199.4293
eigenvalue-minimisations : 6136
total energy-change (2. order) : 0.3583537E+00 (-0.5765091E-01)
number of electron 1972.0000225 magnetization
augmentation part 720.4394780 magnetization
Broyden mixing:
rms(total) = 0.11208E+01 rms(broyden)= 0.11208E+01
rms(prec ) = 0.12514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
1.4339 1.1174 1.1174 0.4252 0.4252 0.2176 0.1801 0.1642 0.0836 0.1070
0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762088.34566218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8011.32097561
PAW double counting = 250550.78239738 -249107.62448468
entropy T*S EENTRO = 0.16869036
eigenvalues EBANDS = -31607.12372253
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.17405349 eV
energy without entropy = -1233.34274384 energy(sigma->0) = -1233.23028360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.5969: real time 0.5968
SETDIJ: cpu time 0.1000: real time 0.1000
EDDAV: cpu time 187.7786: real time 187.7975
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5457: real time 1.5587
MIXING: cpu time 0.0352: real time 0.0352
--------------------------------------------
LOOP: cpu time 190.0598: real time 190.0916
eigenvalue-minimisations : 5752
total energy-change (2. order) : 0.1706017E+00 (-0.6082384E-01)
number of electron 1972.0000212 magnetization
augmentation part 720.8130461 magnetization
Broyden mixing:
rms(total) = 0.90444E+00 rms(broyden)= 0.90441E+00
rms(prec ) = 0.10265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
1.5917 1.5917 1.2250 0.5665 0.5665 0.2407 0.2020 0.1716 0.1497 0.0836
0.1065 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762089.63714902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8009.85328356
PAW double counting = 248431.28733375 -246996.15337864
entropy T*S EENTRO = 0.16798690
eigenvalues EBANDS = -31596.16928090
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1233.00345180 eV
energy without entropy = -1233.17143870 energy(sigma->0) = -1233.05944743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.5882: real time 0.5880
SETDIJ: cpu time 0.1006: real time 0.1006
EDDAV: cpu time 176.5629: real time 176.6003
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5349: real time 1.5461
MIXING: cpu time 0.0345: real time 0.0345
--------------------------------------------
LOOP: cpu time 178.8245: real time 178.8729
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.1927668E+00 (-0.9053739E-01)
number of electron 1972.0000229 magnetization
augmentation part 721.5465205 magnetization
Broyden mixing:
rms(total) = 0.55479E+00 rms(broyden)= 0.55475E+00
rms(prec ) = 0.67220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5668
1.9033 1.9033 0.8341 0.8341 0.5501 0.3125 0.2242 0.2017 0.1669 0.0836
0.1430 0.1068 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762111.93659599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.52617348
PAW double counting = 243837.71703813 -242421.00281792
entropy T*S EENTRO = 0.16408399
eigenvalues EBANDS = -31551.92631920
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.81068495 eV
energy without entropy = -1232.97476894 energy(sigma->0) = -1232.86537961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.5836: real time 0.5836
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 173.3230: real time 173.3457
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.9117: real time 1.9202
MIXING: cpu time 0.0368: real time 0.0367
--------------------------------------------
LOOP: cpu time 175.9583: real time 175.9893
eigenvalue-minimisations : 5480
total energy-change (2. order) : 0.1834276E+00 (-0.6090552E-01)
number of electron 1972.0000217 magnetization
augmentation part 722.0410814 magnetization
Broyden mixing:
rms(total) = 0.31477E+00 rms(broyden)= 0.31471E+00
rms(prec ) = 0.40424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
2.0845 2.0845 0.8352 0.8352 0.6566 0.4686 0.2547 0.2174 0.1788 0.1691
0.0836 0.1422 0.1067 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762127.94813379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.54048320
PAW double counting = 241490.24121624 -240085.21562657
entropy T*S EENTRO = 0.16893392
eigenvalues EBANDS = -31522.06188289
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.62725733 eV
energy without entropy = -1232.79619125 energy(sigma->0) = -1232.68356863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.5749: real time 0.5749
SETDIJ: cpu time 0.0996: real time 0.0996
EDDAV: cpu time 180.1406: real time 180.1444
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.5719: real time 1.5810
MIXING: cpu time 0.0386: real time 0.0386
--------------------------------------------
LOOP: cpu time 182.4299: real time 182.4427
eigenvalue-minimisations : 5768
total energy-change (2. order) :-0.3221708E-01 (-0.2792049E-01)
number of electron 1972.0000219 magnetization
augmentation part 722.3168618 magnetization
Broyden mixing:
rms(total) = 0.38139E+00 rms(broyden)= 0.38134E+00
rms(prec ) = 0.48829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5800
2.1158 2.1158 0.9053 0.9053 0.7094 0.4981 0.2734 0.2226 0.0836 0.1873
0.1735 0.1577 0.1409 0.1067 0.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762141.60671772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.76357096
PAW double counting = 241171.55706195 -239772.19972255
entropy T*S EENTRO = 0.15857478
eigenvalues EBANDS = -31501.97999439
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.65947441 eV
energy without entropy = -1232.81804918 energy(sigma->0) = -1232.71233267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5846: real time 0.5844
SETDIJ: cpu time 0.1006: real time 0.1006
EDDAV: cpu time 177.6064: real time 177.6267
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5752: real time 1.5859
MIXING: cpu time 0.0418: real time 0.0418
--------------------------------------------
LOOP: cpu time 179.9122: real time 179.9430
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.7650314E-01 (-0.1404829E-01)
number of electron 1972.0000220 magnetization
augmentation part 722.3769554 magnetization
Broyden mixing:
rms(total) = 0.27716E+00 rms(broyden)= 0.27714E+00
rms(prec ) = 0.30816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
2.0972 2.0972 0.9664 0.9664 0.7113 0.5392 0.3044 0.2421 0.2080 0.1994
0.0836 0.1658 0.1067 0.1052 0.1492 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762157.63989200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8003.72158406
PAW double counting = 241677.11315512 -240279.12777427
entropy T*S EENTRO = 0.16768217
eigenvalues EBANDS = -31484.46547890
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.58297126 eV
energy without entropy = -1232.75065343 energy(sigma->0) = -1232.63886532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5863: real time 0.5861
SETDIJ: cpu time 0.0999: real time 0.0999
EDDAV: cpu time 182.3023: real time 182.3235
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5565: real time 1.5653
MIXING: cpu time 0.0415: real time 0.0415
--------------------------------------------
LOOP: cpu time 184.5897: real time 184.6195
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.2106484E-01 (-0.4525132E-02)
number of electron 1972.0000220 magnetization
augmentation part 722.3104646 magnetization
Broyden mixing:
rms(total) = 0.21128E+00 rms(broyden)= 0.21127E+00
rms(prec ) = 0.22584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
2.0090 2.0090 1.3825 1.3825 0.7505 0.7505 0.4354 0.2843 0.2326 0.0836
0.2078 0.1810 0.1685 0.1067 0.1052 0.1456 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762171.21006400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.03037778
PAW double counting = 242425.64067608 -241026.67119610
entropy T*S EENTRO = 0.16650356
eigenvalues EBANDS = -31472.16595631
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.56190643 eV
energy without entropy = -1232.72840999 energy(sigma->0) = -1232.61740761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.5871: real time 0.5870
SETDIJ: cpu time 0.0989: real time 0.0989
EDDAV: cpu time 181.7987: real time 181.8130
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.5547: real time 1.5628
MIXING: cpu time 0.0446: real time 0.0446
--------------------------------------------
LOOP: cpu time 184.0883: real time 184.1105
eigenvalue-minimisations : 5696
total energy-change (2. order) : 0.6467701E-02 (-0.5710886E-02)
number of electron 1972.0000219 magnetization
augmentation part 722.0488430 magnetization
Broyden mixing:
rms(total) = 0.13585E+00 rms(broyden)= 0.13582E+00
rms(prec ) = 0.16346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.2757 1.7143 1.7143 1.3744 0.8170 0.8170 0.4596 0.3048 0.2651 0.2254
0.0836 0.2018 0.1808 0.1666 0.1067 0.1052 0.1445 0.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762220.02168610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.93711952
PAW double counting = 244536.73450388 -243135.00592949
entropy T*S EENTRO = 0.16545746
eigenvalues EBANDS = -31427.01265656
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.55543872 eV
energy without entropy = -1232.72089619 energy(sigma->0) = -1232.61059121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5933: real time 0.5932
SETDIJ: cpu time 0.0996: real time 0.0996
EDDAV: cpu time 174.4481: real time 174.4608
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.5438: real time 1.5514
MIXING: cpu time 0.0479: real time 0.0478
--------------------------------------------
LOOP: cpu time 176.7367: real time 176.7568
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.1116366E-01 (-0.5089258E-02)
number of electron 1972.0000220 magnetization
augmentation part 721.8679724 magnetization
Broyden mixing:
rms(total) = 0.66976E-01 rms(broyden)= 0.66951E-01
rms(prec ) = 0.83619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.3326 1.8505 1.8505 1.0548 1.0548 0.6715 0.6715 0.4251 0.2976 0.2414
0.2167 0.0836 0.1918 0.1747 0.1674 0.1067 0.1052 0.1446 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762254.73025776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.54131343
PAW double counting = 245931.89465138 -244528.38493890
entropy T*S EENTRO = 0.16765704
eigenvalues EBANDS = -31394.68045281
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54427506 eV
energy without entropy = -1232.71193210 energy(sigma->0) = -1232.60016074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5861: real time 0.5860
SETDIJ: cpu time 0.1013: real time 0.1012
EDDAV: cpu time 178.1253: real time 178.1342
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5184: real time 1.5263
MIXING: cpu time 0.0486: real time 0.0486
--------------------------------------------
LOOP: cpu time 180.3837: real time 180.4004
eigenvalue-minimisations : 5624
total energy-change (2. order) : 0.2067748E-02 (-0.1269700E-02)
number of electron 1972.0000219 magnetization
augmentation part 721.8428888 magnetization
Broyden mixing:
rms(total) = 0.50845E-01 rms(broyden)= 0.50828E-01
rms(prec ) = 0.61659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.3271 1.8945 1.8945 1.0626 1.0626 0.7619 0.7619 0.4366 0.3265 0.2738
0.2361 0.0836 0.2034 0.1964 0.1678 0.1734 0.1067 0.1052 0.1444 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762263.56151902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.59385425
PAW double counting = 246046.14465700 -244642.62068448
entropy T*S EENTRO = 0.16754671
eigenvalues EBANDS = -31385.91381433
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54220731 eV
energy without entropy = -1232.70975402 energy(sigma->0) = -1232.59805621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5835: real time 0.5834
SETDIJ: cpu time 0.0999: real time 0.0998
EDDAV: cpu time 174.6168: real time 174.6369
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5423: real time 1.5566
MIXING: cpu time 0.0499: real time 0.0499
--------------------------------------------
LOOP: cpu time 176.8959: real time 176.9301
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.9679056E-03 (-0.7086643E-03)
number of electron 1972.0000219 magnetization
augmentation part 721.8470547 magnetization
Broyden mixing:
rms(total) = 0.39406E-01 rms(broyden)= 0.39399E-01
rms(prec ) = 0.48522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.3316 1.9228 1.9228 1.1164 1.1164 0.8158 0.8158 0.4532 0.3526 0.2946
0.2491 0.0836 0.2118 0.2118 0.1067 0.1052 0.1815 0.1741 0.1660 0.1445
0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762268.23862480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.56004675
PAW double counting = 245955.89642041 -244552.54274389
entropy T*S EENTRO = 0.16691994
eigenvalues EBANDS = -31381.03101037
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54123941 eV
energy without entropy = -1232.70815935 energy(sigma->0) = -1232.59687939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5872: real time 0.5871
SETDIJ: cpu time 0.1011: real time 0.1010
EDDAV: cpu time 175.0711: real time 175.0939
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.6215: real time 1.6313
MIXING: cpu time 0.0600: real time 0.0600
--------------------------------------------
LOOP: cpu time 177.4447: real time 177.4771
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.8742292E-03 (-0.2112841E-03)
number of electron 1972.0000220 magnetization
augmentation part 721.8546517 magnetization
Broyden mixing:
rms(total) = 0.28642E-01 rms(broyden)= 0.28638E-01
rms(prec ) = 0.35894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3288 1.9162 1.9162 1.1881 1.1881 0.8477 0.8477 0.4646 0.3697 0.3697
0.2865 0.0836 0.2317 0.2218 0.1067 0.1052 0.1363 0.1444 0.1879 0.1815
0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762273.95629857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52853474
PAW double counting = 245866.47976677 -244463.27806703
entropy T*S EENTRO = 0.16716140
eigenvalues EBANDS = -31375.12921505
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54036518 eV
energy without entropy = -1232.70752658 energy(sigma->0) = -1232.59608565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5711: real time 0.5710
SETDIJ: cpu time 0.0988: real time 0.0988
EDDAV: cpu time 174.9419: real time 174.9658
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5325: real time 1.5478
MIXING: cpu time 0.0541: real time 0.0540
--------------------------------------------
LOOP: cpu time 177.2015: real time 177.2406
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.1911888E-03 (-0.1704565E-03)
number of electron 1972.0000220 magnetization
augmentation part 721.8640913 magnetization
Broyden mixing:
rms(total) = 0.25344E-01 rms(broyden)= 0.25341E-01
rms(prec ) = 0.32805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.3328 1.8067 1.8067 1.4732 1.4732 0.9559 0.9559 0.5511 0.4709 0.4709
0.2918 0.0836 0.2420 0.2269 0.1067 0.1052 0.2040 0.1913 0.1725 0.1682
0.1363 0.1445 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762279.47905690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.49532729
PAW double counting = 245759.02732353 -244355.97227516
entropy T*S EENTRO = 0.16690120
eigenvalues EBANDS = -31369.42614651
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54017399 eV
energy without entropy = -1232.70707519 energy(sigma->0) = -1232.59580772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5838: real time 0.5837
SETDIJ: cpu time 0.0992: real time 0.0992
EDDAV: cpu time 176.3559: real time 176.3745
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5530: real time 1.5618
MIXING: cpu time 0.0568: real time 0.0568
--------------------------------------------
LOOP: cpu time 178.6519: real time 178.6792
eigenvalue-minimisations : 5472
total energy-change (2. order) : 0.4092849E-03 (-0.1986525E-03)
number of electron 1972.0000220 magnetization
augmentation part 721.8872882 magnetization
Broyden mixing:
rms(total) = 0.20989E-01 rms(broyden)= 0.20986E-01
rms(prec ) = 0.28064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.3727 1.8416 1.8416 1.9160 1.1530 1.1530 0.8589 0.5236 0.5236 0.4979
0.2948 0.2748 0.2441 0.0836 0.2071 0.2071 0.1067 0.1052 0.1853 0.1749
0.1667 0.1363 0.1445 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762294.92994353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.41341635
PAW double counting = 245462.87794726 -244060.19148556
entropy T*S EENTRO = 0.16719912
eigenvalues EBANDS = -31353.52465090
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.53976470 eV
energy without entropy = -1232.70696382 energy(sigma->0) = -1232.59549774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.5842: real time 0.5841
SETDIJ: cpu time 0.0996: real time 0.0996
EDDAV: cpu time 175.2826: real time 175.3000
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.4705: real time 1.4829
MIXING: cpu time 0.0630: real time 0.0630
--------------------------------------------
LOOP: cpu time 177.5030: real time 177.5327
eigenvalue-minimisations : 5464
total energy-change (2. order) : 0.4816670E-03 (-0.1038704E-03)
number of electron 1972.0000220 magnetization
augmentation part 721.8938308 magnetization
Broyden mixing:
rms(total) = 0.11385E-01 rms(broyden)= 0.11382E-01
rms(prec ) = 0.16127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.3645 2.3645 1.8167 1.8167 1.1483 1.1483 0.8100 0.7311 0.7311 0.4359
0.4359 0.2932 0.0836 0.2560 0.1067 0.1052 0.2278 0.2165 0.1951 0.1856
0.1719 0.1677 0.1363 0.1444 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762304.18029884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.40109222
PAW double counting = 245361.98528458 -243959.39579496
entropy T*S EENTRO = 0.16695070
eigenvalues EBANDS = -31344.16426930
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.53928304 eV
energy without entropy = -1232.70623373 energy(sigma->0) = -1232.59493327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.6244: real time 0.6242
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 180.3087: real time 180.3162
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5359: real time 1.5428
MIXING: cpu time 0.0617: real time 0.0617
--------------------------------------------
LOOP: cpu time 182.6349: real time 182.6490
eigenvalue-minimisations : 5632
total energy-change (2. order) :-0.3558451E-03 (-0.7692280E-04)
number of electron 1972.0000220 magnetization
augmentation part 721.8820469 magnetization
Broyden mixing:
rms(total) = 0.15209E-01 rms(broyden)= 0.15208E-01
rms(prec ) = 0.20085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.9203 2.3967 1.7671 1.7671 1.2143 1.2143 0.8746 0.8746 0.8219 0.4425
0.4425 0.2914 0.2747 0.0836 0.2381 0.1067 0.1052 0.2171 0.2056 0.1920
0.1762 0.1733 0.1671 0.1363 0.1444 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762315.11872069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.45970281
PAW double counting = 245390.57108227 -243987.83183144
entropy T*S EENTRO = 0.16665902
eigenvalues EBANDS = -31333.43428342
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.53963888 eV
energy without entropy = -1232.70629790 energy(sigma->0) = -1232.59519189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.5872: real time 0.5871
SETDIJ: cpu time 0.0992: real time 0.0991
EDDAV: cpu time 177.5612: real time 177.5710
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5339: real time 1.5377
MIXING: cpu time 0.0649: real time 0.0649
--------------------------------------------
LOOP: cpu time 179.8496: real time 179.8631
eigenvalue-minimisations : 5512
total energy-change (2. order) :-0.5340953E-03 (-0.6536190E-04)
number of electron 1972.0000220 magnetization
augmentation part 721.8629185 magnetization
Broyden mixing:
rms(total) = 0.88203E-02 rms(broyden)= 0.88185E-02
rms(prec ) = 0.11720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
3.1202 2.4159 1.7724 1.7724 1.2137 1.2137 1.0649 0.8064 0.8064 0.4184
0.4184 0.4094 0.2994 0.2576 0.0836 0.2353 0.1067 0.1052 0.2158 0.2040
0.1877 0.1771 0.1679 0.1693 0.1363 0.1444 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762327.89037541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.54169034
PAW double counting = 245461.20076411 -244058.24761553
entropy T*S EENTRO = 0.16706985
eigenvalues EBANDS = -31320.95945890
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54017298 eV
energy without entropy = -1232.70724283 energy(sigma->0) = -1232.59586293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.5923: real time 0.5922
SETDIJ: cpu time 0.1003: real time 0.1003
EDDAV: cpu time 167.1428: real time 167.1634
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.9164: real time 1.9248
MIXING: cpu time 0.0674: real time 0.0674
--------------------------------------------
LOOP: cpu time 169.8226: real time 169.8514
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.5275061E-03 (-0.2411691E-04)
number of electron 1972.0000220 magnetization
augmentation part 721.8590715 magnetization
Broyden mixing:
rms(total) = 0.74435E-02 rms(broyden)= 0.74427E-02
rms(prec ) = 0.97773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
3.5818 2.5349 1.7929 1.7929 1.4839 1.2527 1.2527 0.8045 0.8045 0.6905
0.4527 0.4527 0.2978 0.2735 0.0836 0.2471 0.1067 0.1052 0.2195 0.2195
0.1956 0.1884 0.1720 0.1701 0.1661 0.1363 0.1444 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762332.10597639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.55076835
PAW double counting = 245461.72499107 -244058.77476443
entropy T*S EENTRO = 0.16695334
eigenvalues EBANDS = -31316.75042498
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54070048 eV
energy without entropy = -1232.70765382 energy(sigma->0) = -1232.59635160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5792: real time 0.5791
SETDIJ: cpu time 0.1002: real time 0.1002
EDDAV: cpu time 151.5417: real time 151.5388
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5613: real time 1.5700
MIXING: cpu time 0.0731: real time 0.0731
--------------------------------------------
LOOP: cpu time 153.8589: real time 153.8647
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.1521219E-02 (-0.2104252E-04)
number of electron 1972.0000220 magnetization
augmentation part 721.8632401 magnetization
Broyden mixing:
rms(total) = 0.67788E-02 rms(broyden)= 0.67782E-02
rms(prec ) = 0.88138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
3.8289 2.5860 1.7963 1.7963 1.6293 1.2642 1.2642 0.8149 0.8149 0.7005
0.4512 0.4512 0.2996 0.2776 0.2776 0.0836 0.2299 0.2299 0.1067 0.1052
0.2007 0.2007 0.1837 0.1749 0.1668 0.1668 0.1363 0.1444 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762338.98579006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.53263124
PAW double counting = 245429.84517538 -244027.02008825
entropy T*S EENTRO = 0.16699530
eigenvalues EBANDS = -31309.72889787
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54222170 eV
energy without entropy = -1232.70921701 energy(sigma->0) = -1232.59788680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.5822: real time 0.5820
SETDIJ: cpu time 0.0999: real time 0.0999
EDDAV: cpu time 156.2968: real time 156.3103
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5447: real time 1.5586
MIXING: cpu time 0.0726: real time 0.0726
--------------------------------------------
LOOP: cpu time 158.5996: real time 158.6268
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.6247347E-03 (-0.1031660E-04)
number of electron 1972.0000220 magnetization
augmentation part 721.8653654 magnetization
Broyden mixing:
rms(total) = 0.43404E-02 rms(broyden)= 0.43395E-02
rms(prec ) = 0.55472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
4.1424 2.7039 1.8003 1.8003 1.6766 1.3024 1.3024 0.8449 0.8449 0.7393
0.6606 0.4547 0.4547 0.2988 0.2800 0.0836 0.2460 0.1067 0.1052 0.2294
0.2133 0.2018 0.1363 0.1886 0.1813 0.1723 0.1681 0.1651 0.1444 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762341.34339882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52550281
PAW double counting = 245426.99823881 -244024.21963079
entropy T*S EENTRO = 0.16710516
eigenvalues EBANDS = -31307.31841616
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54284644 eV
energy without entropy = -1232.70995159 energy(sigma->0) = -1232.59854815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5889: real time 0.5887
SETDIJ: cpu time 0.0986: real time 0.0986
EDDAV: cpu time 150.9154: real time 150.9249
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5398: real time 1.5495
MIXING: cpu time 0.0750: real time 0.0749
--------------------------------------------
LOOP: cpu time 153.2218: real time 153.2408
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.7984457E-03 (-0.8524740E-05)
number of electron 1972.0000220 magnetization
augmentation part 721.8679197 magnetization
Broyden mixing:
rms(total) = 0.51483E-02 rms(broyden)= 0.51478E-02
rms(prec ) = 0.64851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
5.0223 2.9380 1.8117 1.8117 1.7548 1.3117 1.3117 1.2398 0.8617 0.8617
0.6864 0.4546 0.4546 0.2993 0.0836 0.2763 0.2638 0.1067 0.1052 0.2297
0.2297 0.2076 0.1992 0.1363 0.1865 0.1444 0.1473 0.1743 0.1682 0.1682
0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762343.54873023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51685712
PAW double counting = 245431.35868901 -244028.62506272
entropy T*S EENTRO = 0.16706709
eigenvalues EBANDS = -31305.06021772
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54364488 eV
energy without entropy = -1232.71071197 energy(sigma->0) = -1232.59933391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.5939: real time 0.5938
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 137.4530: real time 137.4661
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5676: real time 1.5771
MIXING: cpu time 0.0807: real time 0.0807
--------------------------------------------
LOOP: cpu time 139.7988: real time 139.8213
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.8678004E-03 (-0.8274691E-05)
number of electron 1972.0000220 magnetization
augmentation part 721.8689824 magnetization
Broyden mixing:
rms(total) = 0.26192E-02 rms(broyden)= 0.26186E-02
rms(prec ) = 0.33377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
5.4245 2.9536 1.8185 1.8185 1.8927 1.3031 1.3031 1.2611 0.8615 0.8615
0.6738 0.4593 0.4593 0.3158 0.3158 0.2904 0.0836 0.1067 0.1052 0.2441
0.2398 0.2129 0.2129 0.1953 0.1872 0.1363 0.1730 0.1698 0.1666 0.1444
0.1473 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762346.08507382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51264001
PAW double counting = 245447.80039385 -244045.09205372
entropy T*S EENTRO = 0.16707485
eigenvalues EBANDS = -31302.49524641
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54451268 eV
energy without entropy = -1232.71158753 energy(sigma->0) = -1232.60020430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.6658: real time 0.6656
SETDIJ: cpu time 0.1145: real time 0.1145
EDDAV: cpu time 130.4537: real time 130.4667
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.9884: real time 1.9963
MIXING: cpu time 0.1058: real time 0.1057
--------------------------------------------
LOOP: cpu time 133.3321: real time 133.3528
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.2285328E-03 (-0.2357443E-05)
number of electron 1972.0000220 magnetization
augmentation part 721.8683557 magnetization
Broyden mixing:
rms(total) = 0.21220E-02 rms(broyden)= 0.21217E-02
rms(prec ) = 0.27242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
6.0364 2.8704 2.1325 1.8010 1.8010 1.4349 1.2868 1.2868 0.8665 0.8665
0.7423 0.7423 0.4507 0.4507 0.3025 0.2843 0.0836 0.2576 0.1067 0.1052
0.2384 0.2211 0.2153 0.1967 0.1903 0.1363 0.1819 0.1738 0.1674 0.1674
0.1444 0.1473 0.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762346.77273797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51639372
PAW double counting = 245459.30071575 -244056.58339830
entropy T*S EENTRO = 0.16706807
eigenvalues EBANDS = -31301.82053504
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54474122 eV
energy without entropy = -1232.71180928 energy(sigma->0) = -1232.60043057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.6687: real time 0.6686
SETDIJ: cpu time 0.1079: real time 0.1079
EDDAV: cpu time 125.0585: real time 125.0929
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.4510: real time 1.4594
MIXING: cpu time 0.0997: real time 0.0997
--------------------------------------------
LOOP: cpu time 127.3897: real time 127.4323
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.3034130E-03 (-0.2048191E-05)
number of electron 1972.0000220 magnetization
augmentation part 721.8672310 magnetization
Broyden mixing:
rms(total) = 0.21512E-02 rms(broyden)= 0.21509E-02
rms(prec ) = 0.27411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
6.6432 2.6576 2.6576 1.7781 1.7781 1.6479 1.2914 1.2914 0.8938 0.8685
0.8685 0.7597 0.4514 0.4514 0.3027 0.0836 0.2736 0.2736 0.2430 0.2380
0.1067 0.1052 0.2182 0.2079 0.1978 0.1870 0.1363 0.1727 0.1714 0.1668
0.1631 0.1444 0.1473 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762347.52889662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52121330
PAW double counting = 245468.92040609 -244066.19481917
entropy T*S EENTRO = 0.16708311
eigenvalues EBANDS = -31301.07778389
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54504463 eV
energy without entropy = -1232.71212774 energy(sigma->0) = -1232.60073900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.5954: real time 0.5953
SETDIJ: cpu time 0.1031: real time 0.1031
EDDAV: cpu time 123.3130: real time 123.3805
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.5787: real time 1.5899
MIXING: cpu time 0.1208: real time 0.1208
--------------------------------------------
LOOP: cpu time 125.7154: real time 125.7939
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.1898031E-03 (-0.1400712E-05)
number of electron 1972.0000220 magnetization
augmentation part 721.8669213 magnetization
Broyden mixing:
rms(total) = 0.93677E-03 rms(broyden)= 0.93652E-03
rms(prec ) = 0.11243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
6.9036 2.8798 2.6526 1.7765 1.7765 1.7204 1.2823 1.2823 1.1042 0.8470
0.8470 0.7264 0.5108 0.4530 0.4530 0.3023 0.2909 0.0836 0.2649 0.2440
0.1067 0.1052 0.2218 0.2218 0.2046 0.1975 0.1864 0.1363 0.1739 0.1675
0.1689 0.1614 0.1444 0.1473 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762347.96200541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52270120
PAW double counting = 245470.47699684 -244067.75122900
entropy T*S EENTRO = 0.16709681
eigenvalues EBANDS = -31300.64654744
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54523443 eV
energy without entropy = -1232.71233124 energy(sigma->0) = -1232.60093337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.6397: real time 0.6395
SETDIJ: cpu time 0.1040: real time 0.1039
EDDAV: cpu time 118.2840: real time 118.3081
DOS: cpu time 0.0041: real time 0.0041
CHARGE: cpu time 1.5313: real time 1.5391
MIXING: cpu time 0.0966: real time 0.0966
--------------------------------------------
LOOP: cpu time 120.6602: real time 120.6917
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1001881E-03 (-0.6241344E-06)
number of electron 1972.0000220 magnetization
augmentation part 721.8672718 magnetization
Broyden mixing:
rms(total) = 0.88909E-03 rms(broyden)= 0.88902E-03
rms(prec ) = 0.10840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8521
7.2714 3.4721 2.4230 2.0550 1.7944 1.7944 1.3425 1.2531 1.2531 0.8722
0.8722 0.7278 0.7278 0.4524 0.4524 0.3038 0.2888 0.0836 0.2593 0.2556
0.1067 0.1052 0.2315 0.2315 0.2137 0.2018 0.1960 0.1862 0.1363 0.1738
0.1692 0.1671 0.1444 0.1607 0.1473 0.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.04365972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.52123334
PAW double counting = 245466.69601469 -244063.97133877
entropy T*S EENTRO = 0.16710678
eigenvalues EBANDS = -31300.56244350
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54533462 eV
energy without entropy = -1232.71244140 energy(sigma->0) = -1232.60103688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5894: real time 0.5893
SETDIJ: cpu time 0.1043: real time 0.1043
EDDAV: cpu time 124.8491: real time 124.8634
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.5804: real time 1.5871
MIXING: cpu time 0.1045: real time 0.1044
--------------------------------------------
LOOP: cpu time 127.2311: real time 127.2518
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.9246694E-04 (-0.8640724E-06)
number of electron 1972.0000220 magnetization
augmentation part 721.8683665 magnetization
Broyden mixing:
rms(total) = 0.58594E-03 rms(broyden)= 0.58569E-03
rms(prec ) = 0.72086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
7.4131 3.5673 2.4195 2.1452 1.7975 1.7975 1.3828 1.2528 1.2528 0.8763
0.8763 0.7346 0.7346 0.4518 0.4518 0.3383 0.2919 0.2919 0.2806 0.0836
0.2454 0.1067 0.1052 0.2307 0.2162 0.2063 0.1965 0.1965 0.1363 0.1863
0.1736 0.1673 0.1692 0.1611 0.1444 0.1473 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.04986201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51746888
PAW double counting = 245457.67566888 -244054.95719771
entropy T*S EENTRO = 0.16709500
eigenvalues EBANDS = -31300.54635268
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54542709 eV
energy without entropy = -1232.71252209 energy(sigma->0) = -1232.60112542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.5838: real time 0.5837
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 105.5539: real time 105.5748
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5729: real time 1.5794
MIXING: cpu time 0.1112: real time 0.1112
--------------------------------------------
LOOP: cpu time 107.9285: real time 107.9557
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1887622E-04 (-0.1692461E-06)
number of electron 1972.0000220 magnetization
augmentation part 721.8685950 magnetization
Broyden mixing:
rms(total) = 0.44916E-03 rms(broyden)= 0.44907E-03
rms(prec ) = 0.53720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
7.5935 3.6029 2.5410 2.1890 1.7928 1.7928 1.5683 1.2528 1.2528 0.8509
0.8509 0.8342 0.8342 0.6868 0.4526 0.4526 0.3010 0.2947 0.0836 0.2734
0.2534 0.1067 0.1052 0.2374 0.2253 0.2187 0.2063 0.1973 0.1363 0.1871
0.1786 0.1741 0.1672 0.1689 0.1444 0.1605 0.1473 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.06579906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51674708
PAW double counting = 245456.02046494 -244053.30317754
entropy T*S EENTRO = 0.16709187
eigenvalues EBANDS = -31300.52852582
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54544596 eV
energy without entropy = -1232.71253784 energy(sigma->0) = -1232.60114325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.5853: real time 0.5852
SETDIJ: cpu time 0.1042: real time 0.1042
EDDAV: cpu time 106.6451: real time 106.6747
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.4554: real time 1.4680
MIXING: cpu time 0.1172: real time 0.1171
--------------------------------------------
LOOP: cpu time 108.9103: real time 108.9523
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.2426078E-04 (-0.1377350E-06)
number of electron 1972.0000220 magnetization
augmentation part 721.8686425 magnetization
Broyden mixing:
rms(total) = 0.36393E-03 rms(broyden)= 0.36389E-03
rms(prec ) = 0.44500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8572
7.6675 3.6041 2.6745 2.2012 1.7882 1.7882 1.6992 1.2560 1.2560 1.0299
0.8541 0.8541 0.7313 0.7313 0.4529 0.4529 0.3060 0.3060 0.0836 0.2715
0.2715 0.2558 0.1067 0.1052 0.2377 0.2230 0.2168 0.2016 0.1973 0.1363
0.1859 0.1759 0.1723 0.1695 0.1671 0.1444 0.1608 0.1473 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.11419062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51657781
PAW double counting = 245455.93150923 -244053.21309409
entropy T*S EENTRO = 0.16709350
eigenvalues EBANDS = -31300.48111862
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54547022 eV
energy without entropy = -1232.71256373 energy(sigma->0) = -1232.60116806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.6670: real time 0.6668
SETDIJ: cpu time 0.1072: real time 0.1071
EDDAV: cpu time 104.4155: real time 104.4433
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5746: real time 1.5794
MIXING: cpu time 0.1154: real time 0.1154
--------------------------------------------
LOOP: cpu time 106.8829: real time 106.9152
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1135812E-04 (-0.6598411E-07)
number of electron 1972.0000220 magnetization
augmentation part 721.8686190 magnetization
Broyden mixing:
rms(total) = 0.23917E-03 rms(broyden)= 0.23913E-03
rms(prec ) = 0.29011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
7.7290 3.7407 2.7889 1.7836 1.7836 2.1249 1.9252 1.2345 1.2345 1.1999
0.8681 0.8681 0.7606 0.7435 0.7435 0.4521 0.4521 0.0836 0.3031 0.2923
0.2806 0.2631 0.1067 0.1052 0.2417 0.2293 0.2195 0.2139 0.2011 0.1979
0.1363 0.1864 0.1444 0.1739 0.1731 0.1672 0.1688 0.1606 0.1473 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.13779502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51665651
PAW double counting = 245455.93252681 -244053.21323463
entropy T*S EENTRO = 0.16709408
eigenvalues EBANDS = -31300.45848188
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54548158 eV
energy without entropy = -1232.71257566 energy(sigma->0) = -1232.60117961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.6951: real time 0.6950
SETDIJ: cpu time 0.1237: real time 0.1237
EDDAV: cpu time 103.6919: real time 103.7109
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.5953: real time 1.6033
MIXING: cpu time 0.1554: real time 0.1553
--------------------------------------------
LOOP: cpu time 106.2650: real time 106.2918
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1189410E-04 (-0.8630940E-07)
number of electron 1972.0000220 magnetization
augmentation part 721.8684149 magnetization
Broyden mixing:
rms(total) = 0.22128E-03 rms(broyden)= 0.22125E-03
rms(prec ) = 0.28016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
7.7912 3.9889 2.8616 2.1834 2.1834 1.7845 1.7845 1.3637 1.2247 1.2247
0.8886 0.8886 0.8540 0.7588 0.7588 0.4522 0.4522 0.0836 0.3029 0.2945
0.2804 0.1067 0.1052 0.2628 0.2498 0.2388 0.2280 0.2140 0.2102 0.1982
0.1982 0.1363 0.1862 0.1444 0.1741 0.1718 0.1671 0.1691 0.1606 0.1473
0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.16276111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51736590
PAW double counting = 245456.86318789 -244054.14131512
entropy T*S EENTRO = 0.16709393
eigenvalues EBANDS = -31300.43681752
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54549348 eV
energy without entropy = -1232.71258741 energy(sigma->0) = -1232.60119145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.6351: real time 0.6350
SETDIJ: cpu time 0.1031: real time 0.1030
EDDAV: cpu time 94.2340: real time 94.2477
DOS: cpu time 0.0057: real time 0.0057
--------------------------------------------
LOOP: cpu time 94.9784: real time 94.9919
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.6722519E-05 (-0.6834022E-07)
number of electron 1972.0000220 magnetization
augmentation part 721.8684149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 510830.22240380
-Hartree energ DENC = -762348.18743890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.51817021
PAW double counting = 245458.05816290 -244055.33320211
entropy T*S EENTRO = 0.16709458
eigenvalues EBANDS = -31300.41603944
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1232.54550020 eV
energy without entropy = -1232.71259478 energy(sigma->0) = -1232.60119839
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
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16 -75.8200 17 -75.5330 18 -75.8360 19 -75.6243 20 -75.7707
21 -76.0477 22 -75.9492 23 -75.9842 24 -75.9405 25 -75.5390
26 -75.8410 27 -75.6217 28 -75.7724 29 -76.0435 30 -75.9673
31 -75.9872 32 -75.9348 33 -75.5363 34 -75.8429 35 -75.6219
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136 -75.8090 137 -75.5776 138 -75.5694 139 -76.5992 140 -75.3927
141 -72.5869 142 -72.0690
E-fermi : 4.1445 XC(G=0): -8.2327 alpha+bet :-10.0869
k-point 1 : 0.0000 0.0000 0.0000
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-----------------------------------------------------------------------------------------------
0.162E+01 0.872E+01 0.739E+02 -.138E-11 0.159E-11 -.373E-10 -.159E+01 -.878E+01 -.739E+02 -.177E-03 0.135E-02 0.547E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36373 5.43141 5.05235 0.005026 0.147706 0.884599
0.00043 7.66874 5.53972 -0.046791 -0.650059 0.989007
1.36373 1.17085 5.63719 0.017030 0.079147 0.921910
0.00043 3.40818 6.12456 -0.009546 -0.066614 -0.018708
4.09033 5.43141 5.05235 -0.018750 0.130102 0.878296
2.72703 7.66874 5.53972 -0.076489 -0.664387 1.035241
4.09033 1.17085 5.63719 0.008474 0.071245 0.933039
2.72703 3.40818 6.12456 -0.023072 -0.038458 -0.031511
6.81693 5.43141 5.05235 -0.020531 0.138559 0.885174
5.45363 7.66874 5.53972 -0.025534 -0.647969 1.042861
6.81693 1.17085 5.63719 0.006891 0.074417 0.929576
5.45363 3.40818 6.12456 -0.006023 -0.044528 -0.019216
9.54353 5.43141 5.05235 -0.032249 0.140518 0.875830
8.18023 7.66874 5.53972 -0.031014 -0.661451 0.996655
9.54353 1.17085 5.63719 0.004662 0.068878 0.920424
8.18023 3.40818 6.12456 -0.002323 -0.062301 -0.007010
0.00044 14.27366 6.22203 -0.024033 0.234327 0.902406
9.54354 16.51098 6.70940 0.027273 -0.033103 0.088337
0.00043 10.01310 6.80688 -0.006154 0.035071 0.416544
9.54354 12.25042 7.29425 -0.030769 -0.156886 0.089997
0.00043 5.75254 7.39172 -0.030568 0.537383 -0.774994
9.54353 7.98986 7.87909 0.023491 0.048637 -0.314555
0.00043 1.49198 7.97657 0.009397 -0.157167 -0.649021
9.54353 3.72930 8.46394 -0.016951 -0.034801 -0.263032
2.72704 14.27366 6.22203 -0.033608 0.242151 0.913754
1.36374 16.51098 6.70940 0.032385 -0.004024 0.110641
2.72703 10.01310 6.80688 -0.009044 0.106300 0.393853
1.36374 12.25042 7.29425 -0.030285 -0.176255 0.093321
2.72703 5.75254 7.39172 -0.019774 0.540510 -0.766069
1.36373 7.98986 7.87909 0.006311 -0.008509 -0.394638
2.72703 1.49198 7.97657 0.002396 -0.164321 -0.673236
1.36373 3.72930 8.46394 -0.003023 -0.049067 -0.232191
5.45364 14.27366 6.22203 -0.018533 0.239657 0.918755
4.09034 16.51098 6.70940 0.024782 -0.004086 0.088601
5.45363 10.01310 6.80688 -0.017187 0.084858 0.402564
4.09034 12.25042 7.29425 -0.027643 -0.193741 0.138606
5.45363 5.75254 7.39172 -0.039842 0.539468 -0.755788
4.09033 7.98986 7.87909 0.034850 -0.024387 -0.529489
5.45363 1.49198 7.97657 0.010362 -0.168641 -0.671907
4.09033 3.72930 8.46394 -0.016059 -0.038398 -0.242927
8.18024 14.27366 6.22203 -0.023287 0.238054 0.901069
6.81694 16.51098 6.70940 0.026023 -0.018184 0.086890
8.18023 10.01310 6.80688 -0.021358 0.046635 0.416445
6.81694 12.25042 7.29425 -0.028669 -0.175093 0.109300
8.18023 5.75254 7.39172 -0.034956 0.539223 -0.746838
6.81693 7.98986 7.87909 0.024028 0.009624 -0.416501
8.18023 1.49198 7.97657 0.000905 -0.152137 -0.667462
6.81693 3.72930 8.46394 -0.031532 -0.050122 -0.255615
9.54354 14.59478 8.56141 0.013204 0.004456 -0.607618
8.18024 16.83211 9.04878 -0.013479 0.021847 -0.531035
9.54353 10.33423 9.14625 0.031826 -0.086763 -0.637841
8.18024 12.57155 9.63362 0.014423 -0.024503 -0.689472
9.54353 6.07367 9.73110 0.043380 -0.016531 -0.286582
8.18023 8.31099 10.21851 0.078338 0.047525 -0.343458
9.54353 1.81311 10.31591 0.004558 -0.059307 -0.356249
8.18023 4.05043 10.80331 -0.005591 0.232440 0.276312
1.36374 14.59478 8.56141 0.005744 -0.000192 -0.617987
0.00044 16.83211 9.04878 -0.008971 0.024638 -0.524300
1.36373 10.33423 9.14625 -0.042331 -0.017380 -0.630086
0.00044 12.57155 9.63362 0.006429 -0.025119 -0.689550
1.36373 6.07367 9.73110 -0.010846 -0.025210 -0.235355
0.00043 8.31099 10.21851 0.040095 0.059572 -0.129927
1.36373 1.81311 10.31591 0.027788 -0.045556 -0.361565
0.00043 4.05043 10.80331 -0.008790 0.229791 0.292148
4.09034 14.59478 8.56141 0.008266 -0.004431 -0.609501
2.72704 16.83211 9.04878 -0.022853 0.016332 -0.546300
4.09033 10.33423 9.14625 0.004188 -0.005725 -0.650727
2.72704 12.57155 9.63362 -0.010913 -0.026290 -0.719209
4.09033 6.07367 9.73110 0.013444 -0.015112 -0.257858
2.72703 8.31099 10.21851 -0.051891 0.048792 -0.150737
4.09033 1.81311 10.31591 0.007440 -0.083295 -0.323645
2.72703 4.05043 10.80331 -0.025678 0.256481 0.257998
6.81694 14.59478 8.56141 -0.002272 -0.015095 -0.613070
5.45364 16.83211 9.04878 -0.022015 0.017301 -0.549151
6.81693 10.33423 9.14625 0.051496 -0.041717 -0.648402
5.45364 12.57155 9.63362 0.011092 -0.025272 -0.728397
6.81693 6.07367 9.73110 0.072187 -0.044045 -0.272988
5.45363 8.31099 10.21851 -0.040597 0.051380 -0.069041
6.81693 1.81311 10.31591 0.028835 -0.077693 -0.328472
5.45363 4.05043 10.80331 0.003004 0.277439 0.223287
8.18024 14.91591 10.90081 -0.023137 -0.002323 0.124363
6.81694 17.15323 11.38811 -0.011406 0.095469 0.193913
8.18024 10.65535 11.48561 -0.019364 -0.057528 0.106713
6.81694 12.89267 11.97301 0.024901 0.290385 0.156515
8.18023 6.39479 12.07051 -0.015695 -0.342247 0.043690
6.83393 8.62789 12.51486 -0.073618 -0.008589 0.012851
8.18174 2.15951 12.62032 0.000357 -0.003455 -0.000629
6.81605 4.34834 13.13086 0.005687 0.008721 0.018798
0.00044 14.91591 10.90081 0.022342 -0.017928 0.138039
9.54354 17.15323 11.38811 0.010170 0.080553 0.191178
0.00044 10.65535 11.48561 0.145458 -0.085258 0.178929
9.54354 12.89267 11.97301 0.061884 0.317181 0.209533
0.00043 6.39479 12.07051 0.110911 -0.231265 0.099689
9.54612 8.63748 12.57426 0.004102 0.034007 -0.084798
0.00040 2.15972 12.62199 -0.009739 -0.021879 0.018728
9.54280 4.35317 13.14029 -0.002264 -0.035159 0.034199
2.72704 14.91591 10.90081 0.019280 0.023764 0.099077
1.36374 17.15323 11.38811 -0.046833 0.080270 0.182334
2.72704 10.65535 11.48561 0.100275 -0.244448 0.197869
1.36374 12.89267 11.97301 0.012647 0.271284 0.258378
2.72703 6.39479 12.07051 0.055894 -0.142359 0.026183
1.37622 8.63441 12.54734 0.042208 -0.039894 -0.222575
2.72624 2.16088 12.62224 0.014964 0.004941 0.014252
1.36266 4.35569 13.13821 0.002312 -0.001877 0.032944
5.45364 14.91591 10.90081 -0.025014 -0.014032 0.139421
4.09034 17.15323 11.38811 -0.026019 0.075582 0.175223
5.45364 10.65535 11.48561 0.022896 -0.208679 0.185074
4.09034 12.89267 11.97301 0.004225 0.272181 0.206243
5.45363 6.39479 12.07051 -0.030757 -0.199888 0.112736
4.08220 8.62514 12.52003 0.027075 -0.027756 0.041289
5.45308 2.16036 12.62023 -0.005037 -0.029522 0.012237
4.09079 4.35363 13.13411 -0.009475 0.023313 0.009029
6.83039 15.26893 13.21780 -0.006881 -0.018242 -0.000416
6.82256 0.12134 13.64720 -0.008448 -0.009338 0.006104
6.82733 10.96977 13.77072 -0.012506 -0.098195 -0.006525
5.45913 13.19126 14.15972 0.011392 -0.043284 -0.045494
6.84339 6.79134 14.27441 0.030515 0.081812 -0.080341
5.47371 8.94690 14.85663 -0.218310 0.375764 2.099562
6.82133 2.39921 14.82676 -0.004711 -0.008920 -0.013480
9.55710 15.26474 13.21357 -0.006050 -0.015127 0.008242
9.54680 0.11919 13.64796 0.010873 -0.007900 -0.004239
9.55148 10.96562 13.79100 0.005529 0.139117 -0.015440
8.18652 13.20899 14.16650 0.011559 0.019313 0.017381
9.56183 6.81380 14.28316 0.018182 -0.207997 -0.030721
8.21829 8.96959 14.80639 0.044454 -0.005482 -0.158898
9.55634 2.39290 14.82739 -0.015858 0.017911 -0.002449
1.37874 15.26836 13.21769 -0.014555 -0.038358 0.011357
1.36626 0.12050 13.64709 -0.001316 0.006421 -0.006544
1.38441 10.95223 13.79015 0.100157 -0.141857 0.147944
-0.00011 13.20911 14.16576 0.004492 -0.010635 -0.010081
1.37960 6.81933 14.28914 0.070416 0.113114 0.082692
-0.00987 8.97570 14.81821 -0.076128 -0.059094 -0.111735
1.37158 2.39995 14.82721 0.024880 0.009572 -0.014667
4.10671 15.27101 13.21577 -0.025602 0.002142 0.015207
4.09463 0.11929 13.64733 0.015692 -0.012975 0.003724
4.08561 10.97418 13.76663 -0.079418 -0.190893 0.090664
2.72618 13.20359 14.15929 -0.013805 -0.033207 -0.039718
4.08432 6.78046 14.27258 -0.126952 0.109422 0.022363
2.71248 9.01046 15.14414 -0.568046 -0.209113 -1.839633
4.10777 2.39155 14.82762 -0.013010 -0.012844 -0.005462
2.96539 9.16008 16.78962 -0.780189 0.091418 1.032447
5.22015 9.26728 16.55806 1.526220 -0.202656 -0.937478
-----------------------------------------------------------------------------------
total drift: 0.031342 -0.053027 0.055487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1232.5455001980 eV
energy without entropy= -1232.7125947826 energy(sigma->0) = -1232.60119839
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.9048: real time 0.9046
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 8087.1296: real time 8089.2350
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 30.2 %
volume of typ 2: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.229 5.973 5.426 11.628
2 0.232 5.976 5.404 11.612
3 0.230 5.976 5.418 11.624
4 0.248 6.025 5.364 11.637
5 0.229 5.973 5.426 11.628
6 0.231 5.976 5.405 11.612
7 0.231 5.976 5.417 11.623
8 0.248 6.025 5.365 11.638
9 0.230 5.973 5.426 11.628
10 0.231 5.976 5.404 11.612
11 0.231 5.976 5.417 11.624
12 0.248 6.025 5.365 11.637
13 0.229 5.972 5.427 11.629
14 0.232 5.976 5.403 11.612
15 0.230 5.976 5.418 11.624
16 0.248 6.025 5.364 11.637
17 0.231 5.976 5.417 11.624
18 0.248 6.027 5.360 11.634
19 0.236 6.003 5.389 11.628
20 0.248 6.028 5.363 11.638
21 0.246 6.062 5.354 11.662
22 0.246 6.061 5.364 11.672
23 0.247 6.059 5.366 11.672
24 0.246 6.065 5.370 11.681
25 0.231 5.977 5.417 11.624
26 0.248 6.027 5.359 11.634
27 0.236 6.003 5.389 11.628
28 0.248 6.028 5.363 11.638
29 0.246 6.062 5.354 11.662
30 0.247 6.062 5.361 11.669
31 0.247 6.059 5.366 11.672
32 0.246 6.065 5.371 11.681
33 0.231 5.977 5.417 11.624
34 0.248 6.027 5.359 11.634
35 0.236 6.003 5.389 11.628
36 0.248 6.028 5.362 11.638
37 0.246 6.062 5.354 11.662
38 0.247 6.062 5.362 11.671
39 0.247 6.059 5.366 11.672
40 0.246 6.065 5.370 11.681
41 0.231 5.976 5.417 11.624
42 0.248 6.027 5.359 11.634
43 0.236 6.003 5.388 11.628
44 0.248 6.028 5.362 11.638
45 0.246 6.062 5.353 11.661
46 0.247 6.062 5.362 11.670
47 0.247 6.059 5.366 11.672
48 0.246 6.065 5.370 11.681
49 0.248 6.059 5.367 11.673
50 0.246 6.064 5.371 11.680
51 0.247 6.062 5.366 11.676
52 0.247 6.063 5.373 11.684
53 0.249 6.064 5.372 11.685
54 0.249 6.065 5.372 11.687
55 0.250 6.066 5.379 11.694
56 0.249 6.068 5.364 11.681
57 0.248 6.059 5.367 11.673
58 0.246 6.063 5.371 11.680
59 0.247 6.062 5.367 11.676
60 0.247 6.063 5.374 11.684
61 0.249 6.064 5.372 11.685
62 0.248 6.064 5.369 11.682
63 0.250 6.066 5.379 11.694
64 0.249 6.068 5.363 11.680
65 0.248 6.059 5.366 11.673
66 0.246 6.063 5.371 11.681
67 0.247 6.062 5.367 11.676
68 0.247 6.063 5.373 11.683
69 0.249 6.064 5.372 11.685
70 0.250 6.067 5.373 11.689
71 0.250 6.066 5.379 11.694
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 5.367 11.676
76 0.247 6.063 5.373 11.683
77 0.249 6.064 5.372 11.685
78 0.250 6.068 5.371 11.688
79 0.250 6.066 5.379 11.694
80 0.249 6.068 5.364 11.681
81 0.246 6.065 5.374 11.685
82 0.251 6.070 5.372 11.693
83 0.248 6.068 5.378 11.694
84 0.255 6.072 5.375 11.703
85 0.252 6.071 5.378 11.701
86 0.255 6.074 5.383 11.711
87 0.259 6.077 5.376 11.711
88 0.243 6.033 5.381 11.658
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 5.375 11.701
93 0.251 6.069 5.376 11.696
94 0.256 6.078 5.376 11.709
95 0.259 6.077 5.375 11.711
96 0.242 6.031 5.381 11.653
97 0.246 6.065 5.374 11.685
98 0.251 6.069 5.371 11.692
99 0.249 6.069 5.374 11.692
100 0.255 6.071 5.374 11.700
101 0.254 6.072 5.371 11.698
102 0.252 6.068 5.376 11.697
103 0.258 6.077 5.376 11.711
104 0.242 6.032 5.379 11.652
105 0.246 6.065 5.374 11.685
106 0.252 6.070 5.371 11.692
107 0.248 6.068 5.376 11.692
108 0.256 6.073 5.374 11.703
109 0.253 6.070 5.374 11.697
110 0.249 6.067 5.380 11.697
111 0.259 6.078 5.377 11.713
112 0.243 6.034 5.377 11.655
113 0.251 6.033 5.376 11.660
114 0.244 6.018 5.399 11.661
115 0.250 6.033 5.382 11.666
116 0.243 5.991 5.430 11.664
117 0.242 5.994 5.425 11.662
118 0.278 6.094 5.316 11.688
119 0.236 5.934 5.493 11.664
120 0.252 6.034 5.375 11.661
121 0.244 6.018 5.399 11.661
122 0.254 6.036 5.377 11.667
123 0.243 5.990 5.432 11.665
124 0.249 6.000 5.416 11.665
125 0.236 5.987 5.449 11.673
126 0.235 5.934 5.495 11.665
127 0.252 6.033 5.375 11.660
128 0.244 6.017 5.400 11.661
129 0.249 6.033 5.374 11.656
130 0.242 5.989 5.431 11.663
131 0.241 5.994 5.418 11.653
132 0.240 5.990 5.439 11.669
133 0.235 5.934 5.494 11.663
134 0.251 6.033 5.374 11.658
135 0.244 6.018 5.399 11.661
136 0.245 6.030 5.383 11.659
137 0.243 5.992 5.430 11.665
138 0.235 5.989 5.431 11.656
139 0.276 6.082 5.342 11.700
140 0.236 5.935 5.493 11.663
141 1.316 2.703 0.014 4.033
142 1.313 2.677 0.010 4.000
--------------------------------------------------
tot 37.04 850.62 753.81 1641.47
total amount of memory used by VASP MPI-rank0 859275. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43552. 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): 8490.906
User time (sec): 7269.710
System time (sec): 1221.196
Elapsed time (sec): 8495.773
Maximum memory used (kb): 1371544.
Average memory used (kb): 0.
Minor page faults: 1413839
Major page faults: 0
Voluntary context switches: 95730