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 07:22:53
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 0.252- 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 0.252- 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 0.252- 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 0.252- 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 0.369- 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 0.369- 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 0.369- 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 0.369- 14 2.66 46 2.66 22 2.66 24 2.66 48 2.66 16 2.66 21 2.73 37 2.73
13 2.73 9 2.73 77 2.73 53 2.73
46 0.683 0.460 0.394- 35 2.66 43 2.66 45 2.66 37 2.66 75 2.66 77 2.66 22 2.73 38 2.73
14 2.73 10 2.73 78 2.73 54 2.73
47 0.761 0.086 0.399- 50 2.66 74 2.66 48 2.66 24 2.66 16 2.66 42 2.66 79 2.73 55 2.73
23 2.73 39 2.73 15 2.73 11 2.73
48 0.652 0.215 0.423- 79 2.66 47 2.66 39 2.66 37 2.66 45 2.66 77 2.66 24 2.73 40 2.73
80 2.73 56 2.73 16 2.73 12 2.73
49 0.980 0.841 0.428- 60 2.66 52 2.66 50 2.66 58 2.66 20 2.66 18 2.66 57 2.73 73 2.73
17 2.73 41 2.73 81 2.73 89 2.73
50 0.871 0.969 0.452- 55 2.66 47 2.66 23 2.66 49 2.66 73 2.66 81 2.66 82 2.73 90 2.73
74 2.73 58 2.73 18 2.73 42 2.73
51 0.949 0.595 0.457- 20 2.66 52 2.66 60 2.66 22 2.66 62 2.66 54 2.66 83 2.73 91 2.73
59 2.73 75 2.73 19 2.73 43 2.73
52 0.841 0.724 0.482- 83 2.66 73 2.66 49 2.66 51 2.66 75 2.66 81 2.66 60 2.73 76 2.73
20 2.73 44 2.73 84 2.73 92 2.73
53 0.919 0.350 0.486- 64 2.66 56 2.66 24 2.66 22 2.66 54 2.66 62 2.66 61 2.73 77 2.73
21 2.73 45 2.73 85 2.73 93 2.73
54 0.810 0.479 0.511- 83 2.66 85 2.66 53 2.66 77 2.66 75 2.66 51 2.66 86 2.71 78 2.73
62 2.73 22 2.73 46 2.73 94 2.74
55 0.888 0.104 0.516- 24 2.66 50 2.66 90 2.66 82 2.66 56 2.66 64 2.66 95 2.70 87 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 2.72 96 2.72
64 2.73 80 2.73 24 2.73 48 2.73
57 0.230 0.841 0.428- 68 2.66 60 2.66 58 2.66 66 2.66 28 2.66 26 2.66 49 2.73 65 2.73
25 2.73 17 2.73 89 2.73 97 2.73
58 0.121 0.969 0.452- 63 2.66 23 2.66 31 2.66 57 2.66 49 2.66 89 2.66 90 2.73 98 2.73
66 2.73 50 2.73 26 2.73 18 2.73
59 0.199 0.595 0.457- 28 2.66 60 2.66 68 2.66 30 2.66 70 2.66 62 2.66 91 2.73 99 2.73
51 2.73 67 2.73 27 2.73 19 2.73
60 0.091 0.724 0.482- 91 2.66 49 2.66 57 2.66 59 2.66 51 2.66 89 2.66 52 2.73 68 2.73
28 2.73 20 2.73 92 2.73 100 2.73
61 0.169 0.350 0.486- 72 2.66 64 2.66 32 2.66 30 2.66 62 2.66 70 2.66 53 2.73 69 2.73
29 2.73 21 2.73 93 2.73 101 2.73
62 0.060 0.479 0.511- 91 2.66 93 2.66 61 2.66 53 2.66 51 2.66 59 2.66 54 2.73 70 2.73
30 2.73 22 2.73 94 2.73 102 2.74
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 96 2.72 104 2.72
56 2.73 72 2.73 32 2.73 24 2.73
65 0.480 0.841 0.428- 76 2.66 68 2.66 66 2.66 74 2.66 36 2.66 34 2.66 57 2.73 73 2.73
33 2.73 25 2.73 97 2.73 105 2.73
66 0.371 0.969 0.452- 71 2.66 31 2.66 39 2.66 65 2.66 57 2.66 97 2.66 98 2.73 106 2.73
74 2.73 58 2.73 34 2.73 26 2.73
67 0.449 0.595 0.457- 36 2.66 68 2.66 76 2.66 38 2.66 78 2.66 70 2.66 99 2.73 107 2.73
59 2.73 75 2.73 35 2.73 27 2.73
68 0.341 0.724 0.482- 99 2.66 57 2.66 65 2.66 67 2.66 59 2.66 97 2.66 60 2.73 76 2.73
36 2.73 28 2.73 100 2.73 108 2.73
69 0.419 0.350 0.486- 80 2.66 72 2.66 40 2.66 38 2.66 70 2.66 78 2.66 61 2.73 77 2.73
37 2.73 29 2.73 101 2.73 109 2.73
70 0.310 0.479 0.511- 99 2.66 101 2.66 69 2.66 61 2.66 59 2.66 67 2.66 110 2.72 78 2.73
62 2.73 38 2.73 30 2.73 102 2.73
71 0.388 0.104 0.516- 40 2.66 66 2.66 106 2.66 98 2.66 72 2.66 80 2.66 111 2.70 103 2.70
39 2.73 31 2.73 79 2.73 63 2.73
72 0.279 0.233 0.540- 103 2.62 61 2.66 69 2.66 71 2.66 63 2.66 101 2.66 112 2.71 104 2.72
64 2.73 80 2.73 40 2.73 32 2.73
73 0.730 0.841 0.428- 52 2.66 76 2.66 74 2.66 50 2.66 44 2.66 42 2.66 49 2.73 65 2.73
41 2.73 33 2.73 105 2.73 81 2.73
74 0.621 0.969 0.452- 79 2.66 39 2.66 47 2.66 73 2.66 65 2.66 105 2.66 106 2.73 82 2.73
66 2.73 50 2.73 42 2.73 34 2.73
75 0.699 0.595 0.457- 44 2.66 76 2.66 52 2.66 46 2.66 54 2.66 78 2.66 107 2.73 83 2.73
51 2.73 67 2.73 43 2.73 35 2.73
76 0.591 0.724 0.482- 107 2.66 65 2.66 73 2.66 75 2.66 67 2.66 105 2.66 52 2.73 68 2.73
44 2.73 36 2.73 108 2.73 84 2.73
77 0.669 0.350 0.486- 56 2.66 80 2.66 48 2.66 46 2.66 78 2.66 54 2.66 53 2.73 69 2.73
45 2.73 37 2.73 109 2.73 85 2.73
78 0.560 0.479 0.511- 107 2.66 109 2.66 77 2.66 69 2.66 67 2.66 75 2.66 86 2.71 110 2.72
54 2.73 70 2.73 46 2.73 38 2.73
79 0.638 0.104 0.516- 48 2.66 74 2.66 82 2.66 106 2.66 80 2.66 56 2.66 111 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 2.66 112 2.71 88 2.71
56 2.73 72 2.73 48 2.73 40 2.73
81 0.857 0.859 0.545- 82 2.66 90 2.66 92 2.66 84 2.66 52 2.66 50 2.66 113 2.70 120 2.72
89 2.73 105 2.73 49 2.73 73 2.73
82 0.749 0.988 0.569- 113 2.62 114 2.66 121 2.66 81 2.66 105 2.66 79 2.66 55 2.66 87 2.67
50 2.73 74 2.73 106 2.73 90 2.73
83 0.827 0.614 0.574- 86 2.66 54 2.66 52 2.66 84 2.66 92 2.66 94 2.67 115 2.68 122 2.70
51 2.73 75 2.73 91 2.73 107 2.73
84 0.718 0.743 0.599- 116 2.59 123 2.61 115 2.64 105 2.66 81 2.66 83 2.66 107 2.66 113 2.68
92 2.73 108 2.73 52 2.73 76 2.73
85 0.796 0.368 0.603- 117 2.63 124 2.65 86 2.66 54 2.66 56 2.66 94 2.67 88 2.67 96 2.68
93 2.73 109 2.73 53 2.73 77 2.73
86 0.688 0.497 0.627- 117 2.53 115 2.64 83 2.66 107 2.66 85 2.66 125 2.66 109 2.66 118 2.67
54 2.71 78 2.71 110 2.73 94 2.73
87 0.766 0.124 0.631- 119 2.60 126 2.61 56 2.62 96 2.63 88 2.63 114 2.66 121 2.66 82 2.67
79 2.70 55 2.70 111 2.72 95 2.73
88 0.656 0.251 0.656- 119 2.59 111 2.63 87 2.63 109 2.67 85 2.67 117 2.71 80 2.71 56 2.72
112 2.72 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- 94 2.66 62 2.66 60 2.66 92 2.66 100 2.66 102 2.67 122 2.69 129 2.70
59 2.73 51 2.73 83 2.73 99 2.73
92 0.968 0.743 0.599- 123 2.60 130 2.61 122 2.64 81 2.66 89 2.66 91 2.66 83 2.66 120 2.68
84 2.73 100 2.73 60 2.73 52 2.73
93 0.046 0.368 0.603- 124 2.63 131 2.65 62 2.66 64 2.66 94 2.67 102 2.67 104 2.67 96 2.68
85 2.73 101 2.73 61 2.73 53 2.73
94 0.938 0.497 0.628- 124 2.51 125 2.63 122 2.64 132 2.64 91 2.66 93 2.67 83 2.67 85 2.67
86 2.73 62 2.73 102 2.73 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
63 2.70 55 2.70 103 2.72 87 2.73
96 0.906 0.251 0.657- 126 2.59 87 2.63 95 2.63 85 2.68 93 2.68 124 2.71 56 2.72 64 2.72
88 2.73 104 2.73
97 0.357 0.859 0.545- 98 2.66 106 2.66 108 2.66 100 2.66 68 2.66 66 2.66 127 2.70 134 2.72
89 2.73 105 2.73 65 2.73 57 2.73
98 0.249 0.988 0.569- 127 2.62 135 2.66 128 2.66 97 2.66 89 2.66 63 2.66 71 2.66 103 2.67
66 2.73 58 2.73 106 2.73 90 2.73
99 0.327 0.614 0.574- 102 2.66 70 2.66 68 2.66 100 2.66 108 2.66 110 2.67 136 2.67 129 2.69
67 2.73 59 2.73 91 2.73 107 2.73
100 0.218 0.743 0.599- 137 2.60 130 2.60 129 2.64 89 2.66 97 2.66 99 2.66 91 2.66 127 2.68
92 2.73 108 2.73 68 2.73 60 2.73
101 0.296 0.368 0.603- 138 2.63 131 2.63 110 2.66 102 2.66 70 2.66 72 2.66 104 2.67 112 2.68
93 2.73 109 2.73 69 2.73 61 2.73
102 0.188 0.497 0.628- 131 2.51 129 2.64 132 2.65 99 2.66 101 2.66 91 2.67 93 2.67 139 2.71
110 2.72 70 2.73 94 2.73 62 2.74
103 0.265 0.124 0.631- 133 2.60 140 2.61 72 2.62 112 2.63 104 2.64 128 2.66 135 2.66 98 2.67
63 2.70 71 2.70 95 2.72 111 2.73
104 0.157 0.251 0.657- 133 2.59 95 2.64 103 2.64 101 2.67 93 2.67 131 2.71 72 2.72 64 2.72
112 2.72 96 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- 86 2.66 78 2.66 76 2.66 108 2.66 84 2.66 110 2.67 136 2.67 115 2.69
75 2.73 67 2.73 83 2.73 99 2.73
108 0.468 0.743 0.599- 137 2.60 136 2.60 116 2.60 97 2.66 105 2.66 107 2.66 99 2.66 134 2.69
84 2.73 100 2.73 76 2.73 68 2.73
109 0.546 0.368 0.603- 138 2.61 117 2.65 110 2.65 86 2.66 78 2.66 80 2.66 88 2.67 112 2.68
85 2.73 101 2.73 77 2.73 69 2.73
110 0.438 0.497 0.628- 138 2.54 109 2.65 101 2.66 136 2.66 107 2.67 99 2.67 78 2.72 118 2.72
102 2.72 70 2.72 86 2.73 139 2.73
111 0.516 0.124 0.631- 140 2.60 119 2.61 80 2.62 112 2.63 88 2.63 135 2.66 114 2.66 106 2.67
79 2.70 71 2.70 87 2.72 103 2.73
112 0.406 0.251 0.656- 140 2.59 103 2.63 111 2.63 138 2.67 109 2.68 101 2.68 80 2.71 72 2.71
88 2.72 104 2.72
113 0.736 0.879 0.661- 82 2.62 121 2.63 123 2.64 114 2.64 116 2.66 84 2.68 81 2.70 105 2.72
134 2.72 120 2.73
114 0.626 0.007 0.682- 119 2.56 134 2.63 113 2.64 87 2.66 82 2.66 111 2.66 106 2.66 121 2.73
135 2.73
115 0.704 0.632 0.689- 125 2.63 118 2.63 116 2.64 84 2.64 86 2.64 123 2.65 83 2.68 107 2.69
122 2.73 136 2.73
116 0.596 0.760 0.708- 84 2.59 108 2.60 136 2.62 115 2.64 134 2.66 113 2.66 123 2.73 137 2.74
117 0.676 0.392 0.714- 86 2.53 118 2.57 125 2.61 85 2.63 109 2.65 88 2.71 124 2.73 138 2.73
118 0.571 0.515 0.742- 142 1.91 117 2.57 115 2.63 86 2.67 138 2.67 125 2.68 110 2.72 136 2.73
139 2.79
119 0.643 0.138 0.741- 114 2.56 88 2.59 87 2.60 111 2.61 140 2.72 126 2.73
120 0.986 0.879 0.661- 90 2.63 128 2.63 130 2.64 121 2.64 123 2.65 92 2.68 89 2.70 81 2.72
113 2.73 127 2.73
121 0.876 0.007 0.682- 126 2.56 113 2.63 120 2.64 90 2.66 95 2.66 82 2.66 87 2.66 128 2.72
114 2.73
122 0.955 0.632 0.689- 125 2.62 132 2.62 94 2.64 92 2.64 130 2.64 123 2.65 91 2.69 83 2.70
115 2.73 129 2.73
123 0.846 0.761 0.708- 92 2.60 84 2.61 113 2.64 122 2.65 120 2.65 115 2.65 116 2.73 130 2.73
124 0.926 0.392 0.714- 94 2.51 125 2.61 132 2.61 93 2.63 85 2.65 96 2.71 131 2.72 117 2.73
125 0.816 0.517 0.739- 124 2.61 117 2.61 122 2.62 94 2.63 115 2.63 86 2.66 118 2.68 132 2.71
126 0.893 0.138 0.741- 121 2.56 96 2.59 95 2.60 87 2.61 133 2.73 119 2.73
127 0.237 0.879 0.661- 98 2.62 135 2.63 137 2.64 128 2.65 130 2.66 100 2.68 97 2.70 89 2.72
134 2.73 120 2.73
128 0.126 0.007 0.682- 133 2.56 120 2.63 127 2.65 103 2.66 95 2.66 98 2.66 90 2.66 121 2.72
135 2.73
129 0.205 0.632 0.689- 132 2.62 102 2.64 137 2.64 100 2.64 130 2.65 139 2.66 99 2.69 91 2.70
136 2.72 122 2.73
130 0.096 0.761 0.708- 100 2.60 92 2.61 122 2.64 120 2.64 129 2.65 127 2.66 137 2.72 123 2.73
131 0.175 0.392 0.714- 102 2.51 139 2.61 132 2.62 101 2.63 93 2.65 104 2.71 124 2.72 138 2.73
132 0.065 0.517 0.740- 124 2.61 131 2.62 129 2.62 122 2.62 94 2.64 102 2.65 125 2.71 139 2.72
133 0.143 0.138 0.741- 128 2.56 104 2.59 103 2.60 95 2.61 126 2.73 140 2.73
134 0.487 0.880 0.661- 106 2.62 114 2.63 135 2.64 116 2.66 137 2.66 108 2.69 105 2.70 97 2.72
113 2.72 127 2.73
135 0.376 0.007 0.682- 140 2.56 127 2.63 134 2.64 106 2.66 111 2.66 103 2.66 98 2.66 114 2.73
128 2.73
136 0.455 0.634 0.688- 108 2.60 116 2.62 137 2.63 110 2.66 107 2.67 99 2.67 139 2.70 129 2.72
115 2.73 118 2.73
137 0.345 0.761 0.708- 100 2.60 108 2.60 136 2.63 129 2.64 127 2.64 134 2.66 130 2.72 116 2.74
138 0.425 0.389 0.714- 110 2.54 109 2.61 101 2.63 112 2.67 118 2.67 139 2.67 131 2.73 117 2.73
139 0.315 0.516 0.744- 142 2.33 131 2.61 129 2.66 138 2.67 136 2.70 102 2.71 132 2.72 110 2.73
118 2.79
140 0.394 0.138 0.741- 135 2.56 112 2.59 111 2.60 103 2.61 119 2.72 133 2.73
141 0.402 0.522 0.872- 142 1.34
142 0.477 0.537 0.820- 141 1.34 118 1.91 139 2.33
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)
0.164120660 0.312859820 0.252497160
0.055227290 0.441712840 0.276865660
0.133448620 0.067483440 0.281739160
0.024555240 0.196336460 0.306107660
0.414120660 0.312859820 0.252497160
0.305227290 0.441712840 0.276865660
0.383448620 0.067483440 0.281739160
0.274555240 0.196336460 0.306107660
0.664120660 0.312859820 0.252497160
0.555227290 0.441712840 0.276865660
0.633448620 0.067483440 0.281739160
0.524555240 0.196336460 0.306107660
0.914120660 0.312859820 0.252497160
0.805227290 0.441712840 0.276865660
0.883448620 0.067483440 0.281739160
0.774555240 0.196336460 0.306107660
0.102776570 0.822107060 0.310981160
0.993883190 0.950960080 0.335349660
0.072104520 0.576730680 0.340223660
0.963211150 0.705583700 0.364592160
0.041432470 0.331354300 0.369465660
0.932539100 0.460207320 0.393834160
0.010760430 0.085977920 0.398708160
0.901867050 0.214830940 0.423076660
0.352776570 0.822107060 0.310981160
0.243883190 0.950960080 0.335349660
0.322104520 0.576730680 0.340223660
0.213211150 0.705583700 0.364592160
0.291432470 0.331354300 0.369465660
0.182539100 0.460207320 0.393834160
0.260760430 0.085977920 0.398708160
0.151867050 0.214830940 0.423076660
0.602776570 0.822107060 0.310981160
0.493883190 0.950960080 0.335349660
0.572104520 0.576730680 0.340223660
0.463211150 0.705583700 0.364592160
0.541432470 0.331354300 0.369465660
0.432539100 0.460207320 0.393834160
0.510760430 0.085977920 0.398708160
0.401867050 0.214830940 0.423076660
0.852776570 0.822107060 0.310981160
0.743883190 0.950960080 0.335349660
0.822104520 0.576730680 0.340223660
0.713211150 0.705583700 0.364592160
0.791432470 0.331354300 0.369465660
0.682539100 0.460207320 0.393834160
0.760760430 0.085977920 0.398708160
0.651867050 0.214830940 0.423076660
0.980088380 0.840601540 0.427950160
0.871195010 0.969454560 0.452318660
0.949416330 0.595225160 0.457192160
0.840522960 0.724078180 0.481560660
0.918744280 0.349848790 0.486434660
0.809850910 0.478701800 0.510805160
0.888072240 0.104472410 0.515675160
0.779178860 0.233325420 0.540045160
0.230088380 0.840601540 0.427950160
0.121195010 0.969454560 0.452318660
0.199416330 0.595225160 0.457192160
0.090522960 0.724078180 0.481560660
0.168744280 0.349848790 0.486434660
0.059850910 0.478701800 0.510805160
0.138072240 0.104472410 0.515675160
0.029178860 0.233325420 0.540045160
0.480088380 0.840601540 0.427950160
0.371195010 0.969454560 0.452318660
0.449416330 0.595225160 0.457192160
0.340522960 0.724078180 0.481560660
0.418744280 0.349848790 0.486434660
0.309850910 0.478701800 0.510805160
0.388072240 0.104472410 0.515675160
0.279178860 0.233325420 0.540045160
0.730088380 0.840601540 0.427950160
0.621195010 0.969454560 0.452318660
0.699416330 0.595225160 0.457192160
0.590522960 0.724078180 0.481560660
0.668744280 0.349848790 0.486434660
0.559850910 0.478701800 0.510805160
0.638072240 0.104472410 0.515675160
0.529178860 0.233325420 0.540045160
0.857400190 0.859096030 0.544920160
0.748506820 0.987949040 0.569285160
0.826728140 0.613719650 0.574160160
0.717834770 0.742572660 0.598530160
0.796056090 0.368343270 0.603405160
0.687524720 0.497218670 0.626923200
0.765542770 0.124470380 0.631042620
0.656197370 0.250851800 0.656431800
0.107400190 0.859096030 0.544920160
0.998506820 0.987949040 0.569285160
0.076728140 0.613719650 0.574160160
0.967834770 0.742572660 0.598530160
0.046056090 0.368343270 0.603405160
0.937627510 0.497314600 0.628201380
0.015739460 0.124446700 0.630989890
0.906294590 0.250660700 0.656594030
0.357400190 0.859096030 0.544920160
0.248506820 0.987949040 0.569285160
0.326728140 0.613719650 0.574160160
0.217834770 0.742572660 0.598530160
0.296056090 0.368343270 0.603405160
0.188177950 0.497333130 0.628218940
0.265460030 0.124293820 0.630956620
0.156553960 0.250913210 0.656639470
0.607400190 0.859096030 0.544920160
0.498506820 0.987949040 0.569285160
0.576728140 0.613719650 0.574160160
0.467834770 0.742572660 0.598530160
0.546056090 0.368343270 0.603405160
0.437610930 0.496731990 0.627553160
0.515784930 0.124338530 0.630877860
0.406343650 0.250504190 0.656346880
0.736306440 0.879430270 0.660608000
0.626272540 0.007005900 0.682310210
0.704460300 0.631778720 0.688773600
0.595625160 0.759928590 0.708054440
0.675637400 0.391799370 0.714352690
0.570601410 0.515194190 0.742318300
0.642856510 0.138118880 0.741255850
0.986312250 0.879263440 0.660566120
0.876211170 0.006941990 0.682214920
0.954530300 0.632123050 0.689323010
0.845604700 0.760845860 0.708260230
0.925911180 0.392106750 0.714405610
0.816144160 0.516628250 0.739495750
0.893308590 0.137644600 0.741290890
0.236511490 0.879423300 0.660552280
0.126075010 0.007070920 0.682335340
0.205042300 0.631856040 0.689351770
0.095565100 0.760582430 0.708272560
0.175182830 0.392273400 0.714448860
0.065133500 0.517294670 0.740059120
0.143248750 0.138162440 0.741268810
0.486625520 0.879729780 0.660706830
0.376177680 0.007001830 0.682188130
0.454610550 0.633563770 0.687716090
0.344874270 0.760585960 0.708041190
0.424670630 0.389140200 0.713762000
0.314644650 0.516349030 0.744479390
0.393648930 0.137631290 0.741293630
0.402329940 0.521693890 0.872371210
0.476525290 0.536900500 0.819834800
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)
0.16412066 0.31285982 0.25249716
0.05522729 0.44171284 0.27686566
0.13344862 0.06748344 0.28173916
0.02455524 0.19633646 0.30610766
0.41412066 0.31285982 0.25249716
0.30522729 0.44171284 0.27686566
0.38344862 0.06748344 0.28173916
0.27455524 0.19633646 0.30610766
0.66412066 0.31285982 0.25249716
0.55522729 0.44171284 0.27686566
0.63344862 0.06748344 0.28173916
0.52455524 0.19633646 0.30610766
0.91412066 0.31285982 0.25249716
0.80522729 0.44171284 0.27686566
0.88344862 0.06748344 0.28173916
0.77455524 0.19633646 0.30610766
0.10277657 0.82210706 0.31098116
0.99388319 0.95096008 0.33534966
0.07210452 0.57673068 0.34022366
0.96321115 0.70558370 0.36459216
0.04143247 0.33135430 0.36946566
0.93253910 0.46020732 0.39383416
0.01076043 0.08597792 0.39870816
0.90186705 0.21483094 0.42307666
0.35277657 0.82210706 0.31098116
0.24388319 0.95096008 0.33534966
0.32210452 0.57673068 0.34022366
0.21321115 0.70558370 0.36459216
0.29143247 0.33135430 0.36946566
0.18253910 0.46020732 0.39383416
0.26076043 0.08597792 0.39870816
0.15186705 0.21483094 0.42307666
0.60277657 0.82210706 0.31098116
0.49388319 0.95096008 0.33534966
0.57210452 0.57673068 0.34022366
0.46321115 0.70558370 0.36459216
0.54143247 0.33135430 0.36946566
0.43253910 0.46020732 0.39383416
0.51076043 0.08597792 0.39870816
0.40186705 0.21483094 0.42307666
0.85277657 0.82210706 0.31098116
0.74388319 0.95096008 0.33534966
0.82210452 0.57673068 0.34022366
0.71321115 0.70558370 0.36459216
0.79143247 0.33135430 0.36946566
0.68253910 0.46020732 0.39383416
0.76076043 0.08597792 0.39870816
0.65186705 0.21483094 0.42307666
0.98008838 0.84060154 0.42795016
0.87119501 0.96945456 0.45231866
0.94941633 0.59522516 0.45719216
0.84052296 0.72407818 0.48156066
0.91874428 0.34984879 0.48643466
0.80985091 0.47870180 0.51080516
0.88807224 0.10447241 0.51567516
0.77917886 0.23332542 0.54004516
0.23008838 0.84060154 0.42795016
0.12119501 0.96945456 0.45231866
0.19941633 0.59522516 0.45719216
0.09052296 0.72407818 0.48156066
0.16874428 0.34984879 0.48643466
0.05985091 0.47870180 0.51080516
0.13807224 0.10447241 0.51567516
0.02917886 0.23332542 0.54004516
0.48008838 0.84060154 0.42795016
0.37119501 0.96945456 0.45231866
0.44941633 0.59522516 0.45719216
0.34052296 0.72407818 0.48156066
0.41874428 0.34984879 0.48643466
0.30985091 0.47870180 0.51080516
0.38807224 0.10447241 0.51567516
0.27917886 0.23332542 0.54004516
0.73008838 0.84060154 0.42795016
0.62119501 0.96945456 0.45231866
0.69941633 0.59522516 0.45719216
0.59052296 0.72407818 0.48156066
0.66874428 0.34984879 0.48643466
0.55985091 0.47870180 0.51080516
0.63807224 0.10447241 0.51567516
0.52917886 0.23332542 0.54004516
0.85740019 0.85909603 0.54492016
0.74850682 0.98794904 0.56928516
0.82672814 0.61371965 0.57416016
0.71783477 0.74257266 0.59853016
0.79605609 0.36834327 0.60340516
0.68752472 0.49721867 0.62692320
0.76554277 0.12447038 0.63104262
0.65619737 0.25085180 0.65643180
0.10740019 0.85909603 0.54492016
0.99850682 0.98794904 0.56928516
0.07672814 0.61371965 0.57416016
0.96783477 0.74257266 0.59853016
0.04605609 0.36834327 0.60340516
0.93762751 0.49731460 0.62820138
0.01573946 0.12444670 0.63098989
0.90629459 0.25066070 0.65659403
0.35740019 0.85909603 0.54492016
0.24850682 0.98794904 0.56928516
0.32672814 0.61371965 0.57416016
0.21783477 0.74257266 0.59853016
0.29605609 0.36834327 0.60340516
0.18817795 0.49733313 0.62821894
0.26546003 0.12429382 0.63095662
0.15655396 0.25091321 0.65663947
0.60740019 0.85909603 0.54492016
0.49850682 0.98794904 0.56928516
0.57672814 0.61371965 0.57416016
0.46783477 0.74257266 0.59853016
0.54605609 0.36834327 0.60340516
0.43761093 0.49673199 0.62755316
0.51578493 0.12433853 0.63087786
0.40634365 0.25050419 0.65634688
0.73630644 0.87943027 0.66060800
0.62627254 0.00700590 0.68231021
0.70446030 0.63177872 0.68877360
0.59562516 0.75992859 0.70805444
0.67563740 0.39179937 0.71435269
0.57060141 0.51519419 0.74231830
0.64285651 0.13811888 0.74125585
0.98631225 0.87926344 0.66056612
0.87621117 0.00694199 0.68221492
0.95453030 0.63212305 0.68932301
0.84560470 0.76084586 0.70826023
0.92591118 0.39210675 0.71440561
0.81614416 0.51662825 0.73949575
0.89330859 0.13764460 0.74129089
0.23651149 0.87942330 0.66055228
0.12607501 0.00707092 0.68233534
0.20504230 0.63185604 0.68935177
0.09556510 0.76058243 0.70827256
0.17518283 0.39227340 0.71444886
0.06513350 0.51729467 0.74005912
0.14324875 0.13816244 0.74126881
0.48662552 0.87972978 0.66070683
0.37617768 0.00700183 0.68218813
0.45461055 0.63356377 0.68771609
0.34487427 0.76058596 0.70804119
0.42467063 0.38914020 0.71376200
0.31464465 0.51634903 0.74447939
0.39364893 0.13763129 0.74129363
0.40232994 0.52169389 0.87237121
0.47652529 0.53690050 0.81983480
position of ions in cartesian coordinates (Angst):
1.36344562 5.43229841 5.04994320
0.00014641 7.66962009 5.53731320
1.36344425 1.17173942 5.63478320
0.00014493 3.40906109 6.12215320
4.09004562 5.43229841 5.04994320
2.72674641 7.66962009 5.53731320
4.09004425 1.17173942 5.63478320
2.72674493 3.40906109 6.12215320
6.81664562 5.43229841 5.04994320
5.45334641 7.66962009 5.53731320
6.81664425 1.17173942 5.63478320
5.45334493 3.40906109 6.12215320
9.54324562 5.43229841 5.04994320
8.17994641 7.66962009 5.53731320
9.54324425 1.17173942 5.63478320
8.17994493 3.40906109 6.12215320
0.00014869 14.27454276 6.21962320
9.54324937 16.51186443 6.70699320
0.00014721 10.01398376 6.80447320
9.54324800 12.25130544 7.29184320
0.00014573 5.75342477 7.38931320
9.54324652 7.99074644 7.87668320
0.00014436 1.49286578 7.97416320
9.54324504 3.73018745 8.46153320
2.72674869 14.27454276 6.21962320
1.36344937 16.51186443 6.70699320
2.72674721 10.01398376 6.80447320
1.36344800 12.25130544 7.29184320
2.72674573 5.75342477 7.38931320
1.36344652 7.99074644 7.87668320
2.72674436 1.49286578 7.97416320
1.36344504 3.73018745 8.46153320
5.45334869 14.27454276 6.21962320
4.09004937 16.51186443 6.70699320
5.45334721 10.01398376 6.80447320
4.09004800 12.25130544 7.29184320
5.45334573 5.75342477 7.38931320
4.09004652 7.99074644 7.87668320
5.45334436 1.49286578 7.97416320
4.09004504 3.73018745 8.46153320
8.17994869 14.27454276 6.21962320
6.81664937 16.51186443 6.70699320
8.17994721 10.01398376 6.80447320
6.81664800 12.25130544 7.29184320
8.17994573 5.75342477 7.38931320
6.81664652 7.99074644 7.87668320
8.17994436 1.49286578 7.97416320
6.81664504 3.73018745 8.46153320
9.54324880 14.59566911 8.55900320
8.17994958 16.83299079 9.04637320
9.54324732 10.33511012 9.14384320
8.17994811 12.57243179 9.63121320
9.54324583 6.07455130 9.72869320
8.17994663 8.31187280 10.21610320
9.54324446 1.81399231 10.31350320
8.17994515 4.05131381 10.80090320
1.36344880 14.59566911 8.55900320
0.00014958 16.83299079 9.04637320
1.36344732 10.33511012 9.14384320
0.00014811 12.57243179 9.63121320
1.36344583 6.07455130 9.72869320
0.00014663 8.31187280 10.21610320
1.36344446 1.81399231 10.31350320
0.00014515 4.05131381 10.80090320
4.09004880 14.59566911 8.55900320
2.72674958 16.83299079 9.04637320
4.09004732 10.33511012 9.14384320
2.72674811 12.57243179 9.63121320
4.09004583 6.07455130 9.72869320
2.72674663 8.31187280 10.21610320
4.09004446 1.81399231 10.31350320
2.72674515 4.05131381 10.80090320
6.81664880 14.59566911 8.55900320
5.45334958 16.83299079 9.04637320
6.81664732 10.33511012 9.14384320
5.45334811 12.57243179 9.63121320
6.81664583 6.07455130 9.72869320
5.45334663 8.31187280 10.21610320
6.81664446 1.81399231 10.31350320
5.45334515 4.05131381 10.80090320
8.17994889 14.91679565 10.89840320
6.81664969 17.15411715 11.38570320
8.17994741 10.65623665 11.48320320
6.81664822 12.89355815 11.97060320
8.17994594 6.39567766 12.06810320
6.82056433 8.63338792 12.53846400
8.17962593 2.16122431 12.62085240
6.81476622 4.35563069 13.12863600
0.00014889 14.91679565 10.89840320
9.54324969 17.15411715 11.38570320
0.00014741 10.65623665 11.48320320
9.54324822 12.89355815 11.97060320
0.00014594 6.39567766 12.06810320
9.54815462 8.63505359 12.56402760
0.00200340 2.16081314 12.61979780
9.54268707 4.35231256 13.13188060
2.72674889 14.91679565 10.89840320
1.36344969 17.15411715 11.38570320
2.72674741 10.65623665 11.48320320
1.36344822 12.89355815 11.97060320
2.72674594 6.39567766 12.06810320
1.37433268 8.63537533 12.56437880
2.72576424 2.15815863 12.61913240
1.36537161 4.35669698 13.13278940
5.45334889 14.91679565 10.89840320
4.09004969 17.15411715 11.38570320
5.45334741 10.65623665 11.48320320
4.09004822 12.89355815 11.97060320
5.45334594 6.39567766 12.06810320
4.09556806 8.62493752 12.55106320
5.45584678 2.15893495 12.61755720
4.09023550 4.34959502 13.12693760
6.83153047 15.26986642 13.21216000
6.82082773 0.12164598 13.64620420
6.82182562 10.96980283 13.77547200
5.46012009 13.19491545 14.16108880
6.83463397 6.80295442 14.28705380
5.52084602 8.94550339 14.84636600
6.82295359 2.39820816 14.82511700
9.55842127 15.26696969 13.21132240
9.54684553 0.12053629 13.64429840
9.54871965 10.97578155 13.78646020
8.18524644 13.21084234 14.16520460
9.56380088 6.80829157 14.28811220
8.19687843 8.97040349 14.78991500
9.55513074 2.38997306 14.82581780
1.38057633 15.26974540 13.21104560
1.36538475 0.12277495 13.64670680
1.37486774 10.97114536 13.78703540
0.00537367 13.20626831 14.16545120
1.37583001 6.81118518 14.28897720
0.00514724 8.98197479 14.80118240
1.37397213 2.39896451 14.82537620
4.10800216 15.27506692 13.21413660
4.09319870 0.12157531 13.64376260
4.09443076 11.00079730 13.75432180
2.72443439 13.20632961 14.16082380
4.10111522 6.75678229 14.27524000
2.72770483 8.96555530 14.88958780
4.10566077 2.38974196 14.82587260
3.67674906 9.05836004 17.44742420
4.46522214 9.32239792 16.39669600
--------------------------------------------------------------------------------------------------------
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 859268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43545. kBytes
fftplans : 34240. kBytes
grid : 72861. kBytes
one-center: 2208. kBytes
wavefun : 676414. kBytes
INWAV: cpu time 0.0001: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 57 NGZ = 65
(NGX =108 NGY =180 NGZ =196)
gives a total of 129675 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1972.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1773
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.114
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 3
FEWALD: cpu time 0.0315: real time 0.0315
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.6513: real time 0.6511
SETDIJ: cpu time 0.1081: real time 0.1081
EDDAV: cpu time 195.6349: real time 195.6219
DOS: cpu time 0.0026: real time 0.0026
--------------------------------------------
LOOP: cpu time 196.3989: real time 196.3857
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.2044694E+05 (-0.1104134E+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 = 511152.20474410
-Hartree energ DENC = -763854.66436494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8153.15355262
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.00454286
eigenvalues EBANDS = -9240.78239907
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20446.93596174 eV
energy without entropy = 20446.93141888 energy(sigma->0) = 20446.93444745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 162.7475: real time 162.7670
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 162.7510: real time 162.7705
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.2088375E+05 (-0.2015136E+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 = 511152.20474410
-Hartree energ DENC = -763854.66436494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8153.15355262
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = -0.02688396
eigenvalues EBANDS = -30124.50062226
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.81368827 eV
energy without entropy = -436.78680430 energy(sigma->0) = -436.80472694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 191.7511: real time 191.8170
DOS: cpu time 0.0028: real time 0.0028
--------------------------------------------
LOOP: cpu time 191.7544: real time 191.8204
eigenvalue-minimisations : 6024
total energy-change (2. order) :-0.8425699E+03 (-0.7855817E+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 = 511152.20474410
-Hartree energ DENC = -763854.66436494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8153.15355262
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.17196184
eigenvalues EBANDS = -30967.26936997
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1279.38359018 eV
energy without entropy = -1279.55555202 energy(sigma->0) = -1279.44091079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 198.2828: real time 198.2979
DOS: cpu time 0.0041: real time 0.0041
--------------------------------------------
LOOP: cpu time 198.2875: real time 198.3025
eigenvalue-minimisations : 6240
total energy-change (2. order) :-0.4660919E+02 (-0.4484096E+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 = 511152.20474410
-Hartree energ DENC = -763854.66436494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8153.15355262
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.17185179
eigenvalues EBANDS = -31013.87844909
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1325.99277935 eV
energy without entropy = -1326.16463114 energy(sigma->0) = -1326.05006328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 205.7456: real time 205.7960
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 2.0300: real time 2.0429
MIXING: cpu time 0.0211: real time 0.0210
--------------------------------------------
LOOP: cpu time 207.8004: real time 207.8636
eigenvalue-minimisations : 6464
total energy-change (2. order) :-0.1811086E+01 (-0.1783937E+01)
number of electron 1972.0000180 magnetization
augmentation part 688.5795814 magnetization
Broyden mixing:
rms(total) = 0.13243E+02 rms(broyden)= 0.13243E+02
rms(prec ) = 0.13660E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -763854.66436494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8153.15355262
PAW double counting = 220296.24487504 -218236.65033761
entropy T*S EENTRO = 0.16633482
eigenvalues EBANDS = -31015.68401784
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1327.80386507 eV
energy without entropy = -1327.97019989 energy(sigma->0) = -1327.85931001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.7065: real time 0.7064
SETDIJ: cpu time 0.1147: real time 0.1146
EDDAV: cpu time 186.5348: real time 186.5412
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 2.0953: real time 2.1064
MIXING: cpu time 0.0228: real time 0.0228
--------------------------------------------
LOOP: cpu time 189.4782: real time 189.4956
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.4604992E+01 (-0.3827521E+02)
number of electron 1972.0000158 magnetization
augmentation part 717.0651358 magnetization
Broyden mixing:
rms(total) = 0.96727E+01 rms(broyden)= 0.96721E+01
rms(prec ) = 0.13531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -763191.30737719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8039.12193107
PAW double counting = 231782.19033406 -230124.33321782
entropy T*S EENTRO = 0.02659445
eigenvalues EBANDS = -31167.73721429
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1332.40885687 eV
energy without entropy = -1332.43545132 energy(sigma->0) = -1332.41772168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.7293: real time 0.7291
SETDIJ: cpu time 0.1151: real time 0.1150
EDDAV: cpu time 196.2258: real time 196.2488
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.5264: real time 1.5406
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 198.6236: real time 198.6606
eigenvalue-minimisations : 5968
total energy-change (2. order) :-0.4396422E+03 (-0.6354361E+02)
number of electron 1972.0000246 magnetization
augmentation part 743.8283691 magnetization
Broyden mixing:
rms(total) = 0.20539E+02 rms(broyden)= 0.20538E+02
rms(prec ) = 0.34196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
1.3404 0.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -760607.44414571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8032.06740516
PAW double counting = 235760.76644430 -234162.02709752
entropy T*S EENTRO = 0.00866109
eigenvalues EBANDS = -34125.05238513
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1772.05102496 eV
energy without entropy = -1772.05968605 energy(sigma->0) = -1772.05391199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.7155: real time 0.7153
SETDIJ: cpu time 0.1153: real time 0.1153
EDDAV: cpu time 213.8514: real time 213.8391
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 2.1583: real time 2.1713
MIXING: cpu time 0.0244: real time 0.0244
--------------------------------------------
LOOP: cpu time 216.8689: real time 216.8693
eigenvalue-minimisations : 6648
total energy-change (2. order) : 0.8779772E+02 (-0.5014477E+02)
number of electron 1972.0000172 magnetization
augmentation part 739.5510975 magnetization
Broyden mixing:
rms(total) = 0.17531E+02 rms(broyden)= 0.17530E+02
rms(prec ) = 0.33804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5869
1.4856 0.1640 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -761665.00421850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.25894161
PAW double counting = 244395.15485925 -242845.86042642
entropy T*S EENTRO = -0.13675642
eigenvalues EBANDS = -32927.29580188
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1684.25330951 eV
energy without entropy = -1684.11655309 energy(sigma->0) = -1684.20772403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.7380: real time 0.7379
SETDIJ: cpu time 0.1176: real time 0.1175
EDDAV: cpu time 214.3404: real time 214.3481
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 2.1073: real time 2.1117
MIXING: cpu time 0.0256: real time 0.0256
--------------------------------------------
LOOP: cpu time 217.3333: real time 217.3452
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.4188303E+03 (-0.2156066E+02)
number of electron 1972.0000145 magnetization
augmentation part 719.6471171 magnetization
Broyden mixing:
rms(total) = 0.53941E+01 rms(broyden)= 0.53931E+01
rms(prec ) = 0.82744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
1.5752 0.4967 0.1686 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762764.97945968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8029.58101579
PAW double counting = 250276.68335639 -248746.81948989
entropy T*S EENTRO = -0.02624328
eigenvalues EBANDS = -31389.49229798
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1265.42302579 eV
energy without entropy = -1265.39678250 energy(sigma->0) = -1265.41427803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.7626: real time 0.7623
SETDIJ: cpu time 0.1145: real time 0.1145
EDDAV: cpu time 212.3542: real time 212.4137
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.9682: real time 1.9850
MIXING: cpu time 0.0271: real time 0.0271
--------------------------------------------
LOOP: cpu time 215.2306: real time 215.3064
eigenvalue-minimisations : 6632
total energy-change (2. order) :-0.3290455E+02 (-0.1636454E+02)
number of electron 1972.0000257 magnetization
augmentation part 722.0611410 magnetization
Broyden mixing:
rms(total) = 0.73312E+01 rms(broyden)= 0.73307E+01
rms(prec ) = 0.12218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
1.5934 0.5426 0.0831 0.1961 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762666.78049511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8022.85787393
PAW double counting = 254810.86643458 -253314.92523913
entropy T*S EENTRO = 0.06480054
eigenvalues EBANDS = -31480.04104769
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1298.32758001 eV
energy without entropy = -1298.39238055 energy(sigma->0) = -1298.34918019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.7182: real time 0.7181
SETDIJ: cpu time 0.1144: real time 0.1144
EDDAV: cpu time 208.5132: real time 208.5084
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.3348: real time 1.3409
MIXING: cpu time 0.0274: real time 0.0274
--------------------------------------------
LOOP: cpu time 210.7137: real time 210.7148
eigenvalue-minimisations : 6480
total energy-change (2. order) : 0.5371003E+02 (-0.6692591E+01)
number of electron 1972.0000189 magnetization
augmentation part 720.1036456 magnetization
Broyden mixing:
rms(total) = 0.35573E+01 rms(broyden)= 0.35567E+01
rms(prec ) = 0.54647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4615
1.5778 0.4914 0.3347 0.1607 0.0838 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762548.71091147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8020.40053493
PAW double counting = 255832.35488286 -254349.92843181
entropy T*S EENTRO = 0.06170907
eigenvalues EBANDS = -31528.42543106
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1244.61755463 eV
energy without entropy = -1244.67926370 energy(sigma->0) = -1244.63812432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.7243: real time 0.7242
SETDIJ: cpu time 0.1148: real time 0.1148
EDDAV: cpu time 203.9711: real time 203.9688
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.3971: real time 1.4119
MIXING: cpu time 0.0297: real time 0.0297
--------------------------------------------
LOOP: cpu time 206.2416: real time 206.2538
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.1268521E+02 (-0.2929564E+01)
number of electron 1972.0000175 magnetization
augmentation part 719.6008350 magnetization
Broyden mixing:
rms(total) = 0.19547E+01 rms(broyden)= 0.19544E+01
rms(prec ) = 0.22983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4600
1.5353 0.5559 0.5559 0.2152 0.1679 0.0835 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762497.02749120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8018.23119189
PAW double counting = 255652.76142477 -254179.53293868
entropy T*S EENTRO = 0.20432437
eigenvalues EBANDS = -31556.19895076
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.93234674 eV
energy without entropy = -1232.13667111 energy(sigma->0) = -1232.00045487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.7342: real time 0.7342
SETDIJ: cpu time 0.1150: real time 0.1150
EDDAV: cpu time 195.3069: real time 195.3004
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 2.1483: real time 2.1496
MIXING: cpu time 0.0337: real time 0.0337
--------------------------------------------
LOOP: cpu time 198.3431: real time 198.3378
eigenvalue-minimisations : 5960
total energy-change (2. order) : 0.1432707E+00 (-0.6477377E+00)
number of electron 1972.0000205 magnetization
augmentation part 719.8616527 magnetization
Broyden mixing:
rms(total) = 0.17956E+01 rms(broyden)= 0.17956E+01
rms(prec ) = 0.21059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4369
1.5171 0.5997 0.5997 0.2142 0.2142 0.1601 0.0834 0.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762485.96307162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8015.32760519
PAW double counting = 254143.16319861 -252679.69558636
entropy T*S EENTRO = 0.20187694
eigenvalues EBANDS = -31554.45319162
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.78907601 eV
energy without entropy = -1231.99095295 energy(sigma->0) = -1231.85636832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.7413: real time 0.7410
SETDIJ: cpu time 0.1213: real time 0.1213
EDDAV: cpu time 194.3020: real time 194.3534
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 2.0408: real time 2.0540
MIXING: cpu time 0.0341: real time 0.0341
--------------------------------------------
LOOP: cpu time 197.2440: real time 197.3082
eigenvalue-minimisations : 5912
total energy-change (2. order) : 0.1038839E+01 (-0.2188202E+00)
number of electron 1972.0000182 magnetization
augmentation part 719.9711811 magnetization
Broyden mixing:
rms(total) = 0.14631E+01 rms(broyden)= 0.14631E+01
rms(prec ) = 0.15907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
1.5005 0.6684 0.6684 0.3285 0.2400 0.0835 0.1061 0.1613 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762470.70092094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8014.08801463
PAW double counting = 253107.13427313 -251648.58525113
entropy T*S EENTRO = 0.22120026
eigenvalues EBANDS = -31562.53764588
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.75023708 eV
energy without entropy = -1230.97143734 energy(sigma->0) = -1230.82397050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.7261: real time 0.7259
SETDIJ: cpu time 0.1150: real time 0.1149
EDDAV: cpu time 191.1709: real time 191.1835
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5488: real time 1.5598
MIXING: cpu time 0.0351: real time 0.0351
--------------------------------------------
LOOP: cpu time 193.5992: real time 193.6226
eigenvalue-minimisations : 5808
total energy-change (2. order) : 0.2193367E+00 (-0.8004044E-01)
number of electron 1972.0000178 magnetization
augmentation part 720.1980794 magnetization
Broyden mixing:
rms(total) = 0.13444E+01 rms(broyden)= 0.13444E+01
rms(prec ) = 0.14816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
1.4795 0.8254 0.8254 0.4232 0.2604 0.1724 0.1724 0.0834 0.1065 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762461.93246699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8013.16803972
PAW double counting = 251939.72920758 -250485.75190673
entropy T*S EENTRO = 0.23097591
eigenvalues EBANDS = -31565.60484277
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.53090042 eV
energy without entropy = -1230.76187633 energy(sigma->0) = -1230.60789239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.6903: real time 0.6903
SETDIJ: cpu time 0.1149: real time 0.1149
EDDAV: cpu time 192.7167: real time 192.7300
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 2.0283: real time 2.0327
MIXING: cpu time 0.0314: real time 0.0314
--------------------------------------------
LOOP: cpu time 195.5852: real time 195.6029
eigenvalue-minimisations : 5976
total energy-change (2. order) : 0.2162467E+00 (-0.4397491E-01)
number of electron 1972.0000193 magnetization
augmentation part 720.4792581 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.12809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4776
1.4391 1.0823 1.0823 0.4874 0.3217 0.2080 0.0834 0.1743 0.1545 0.1065
0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762446.29323669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8012.12019980
PAW double counting = 250348.78991328 -248900.65020464
entropy T*S EENTRO = 0.20979740
eigenvalues EBANDS = -31574.12121572
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.31465372 eV
energy without entropy = -1230.52445111 energy(sigma->0) = -1230.38458618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.5888: real time 0.5888
SETDIJ: cpu time 0.0995: real time 0.0995
EDDAV: cpu time 185.3347: real time 185.3339
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.6481: real time 1.6544
MIXING: cpu time 0.0312: real time 0.0312
--------------------------------------------
LOOP: cpu time 187.7058: real time 187.7112
eigenvalue-minimisations : 5688
total energy-change (2. order) : 0.2565027E+00 (-0.5448355E-01)
number of electron 1972.0000183 magnetization
augmentation part 720.9256842 magnetization
Broyden mixing:
rms(total) = 0.87396E+00 rms(broyden)= 0.87391E+00
rms(prec ) = 0.95535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5301
1.4738 1.4738 1.3082 0.5282 0.5282 0.2418 0.2014 0.1676 0.1429 0.0834
0.1058 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762443.83942815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8010.32238578
PAW double counting = 247665.58869820 -246227.46733288
entropy T*S EENTRO = 0.22406011
eigenvalues EBANDS = -31564.51662692
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1230.05815101 eV
energy without entropy = -1230.28221112 energy(sigma->0) = -1230.13283771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.6007: real time 0.6005
SETDIJ: cpu time 0.1037: real time 0.1037
EDDAV: cpu time 188.5815: real time 188.6245
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 2.3695: real time 2.3734
MIXING: cpu time 0.0419: real time 0.0419
--------------------------------------------
LOOP: cpu time 191.7013: real time 191.7482
eigenvalue-minimisations : 5648
total energy-change (2. order) : 0.1493914E+00 (-0.6902724E-01)
number of electron 1972.0000190 magnetization
augmentation part 721.4813050 magnetization
Broyden mixing:
rms(total) = 0.57153E+00 rms(broyden)= 0.57148E+00
rms(prec ) = 0.66350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5621
1.8379 1.8379 0.9344 0.6843 0.6843 0.3037 0.2245 0.2011 0.1643 0.0834
0.1399 0.1056 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762466.06781482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8007.58872331
PAW double counting = 244058.99440711 -242635.89961491
entropy T*S EENTRO = 0.20997876
eigenvalues EBANDS = -31524.36453188
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.90875958 eV
energy without entropy = -1230.11873834 energy(sigma->0) = -1229.97875250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.7525: real time 0.7524
SETDIJ: cpu time 0.1071: real time 0.1071
EDDAV: cpu time 188.1244: real time 188.1349
DOS: cpu time 0.0062: real time 0.0062
CHARGE: cpu time 2.6937: real time 2.7015
MIXING: cpu time 0.0461: real time 0.0461
--------------------------------------------
LOOP: cpu time 191.7307: real time 191.7489
eigenvalue-minimisations : 5624
total energy-change (2. order) : 0.8422113E-01 (-0.5722977E-01)
number of electron 1972.0000188 magnetization
augmentation part 721.9733239 magnetization
Broyden mixing:
rms(total) = 0.38806E+00 rms(broyden)= 0.38802E+00
rms(prec ) = 0.53223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
2.0505 2.0505 0.8227 0.8227 0.7182 0.3878 0.2455 0.2131 0.0834 0.1670
0.1670 0.1390 0.1056 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762481.59485885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.61982124
PAW double counting = 241880.18213161 -240468.81267054
entropy T*S EENTRO = 0.20811810
eigenvalues EBANDS = -31495.05717286
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.82453844 eV
energy without entropy = -1230.03265655 energy(sigma->0) = -1229.89391114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.6438: real time 0.6436
SETDIJ: cpu time 0.1041: real time 0.1041
EDDAV: cpu time 191.1310: real time 191.1183
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.9317: real time 1.9351
MIXING: cpu time 0.0372: real time 0.0372
--------------------------------------------
LOOP: cpu time 193.8509: real time 193.8413
eigenvalue-minimisations : 5736
total energy-change (2. order) : 0.5521668E-01 (-0.3337785E-01)
number of electron 1972.0000186 magnetization
augmentation part 722.3467859 magnetization
Broyden mixing:
rms(total) = 0.35602E+00 rms(broyden)= 0.35587E+00
rms(prec ) = 0.44785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.0844 2.0844 0.8750 0.8750 0.7153 0.5079 0.2707 0.2208 0.1894 0.1669
0.0834 0.1474 0.1371 0.1056 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762490.66620830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.53780720
PAW double counting = 241058.81065736 -239654.87716457
entropy T*S EENTRO = 0.20671679
eigenvalues EBANDS = -31477.41122310
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.76932176 eV
energy without entropy = -1229.97603855 energy(sigma->0) = -1229.83822736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.5805: real time 0.5804
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 177.2335: real time 177.2342
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.5313: real time 1.5406
MIXING: cpu time 0.0376: real time 0.0376
--------------------------------------------
LOOP: cpu time 179.4867: real time 179.4967
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.5277669E-01 (-0.1471485E-01)
number of electron 1972.0000190 magnetization
augmentation part 722.4448896 magnetization
Broyden mixing:
rms(total) = 0.28634E+00 rms(broyden)= 0.28625E+00
rms(prec ) = 0.31997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
2.0503 2.0503 1.0074 1.0074 0.6856 0.6856 0.2850 0.2252 0.2052 0.2052
0.0834 0.1634 0.1056 0.1056 0.1472 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762505.90490794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.46579633
PAW double counting = 241467.00857533 -240064.52468420
entropy T*S EENTRO = 0.20660917
eigenvalues EBANDS = -31460.59802661
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.71654508 eV
energy without entropy = -1229.92315425 energy(sigma->0) = -1229.78541480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.5781: real time 0.5780
SETDIJ: cpu time 0.1060: real time 0.1059
EDDAV: cpu time 185.2795: real time 185.3005
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.5364: real time 1.5488
MIXING: cpu time 0.0395: real time 0.0394
--------------------------------------------
LOOP: cpu time 187.5435: real time 187.5766
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.3283239E-01 (-0.4185473E-02)
number of electron 1972.0000189 magnetization
augmentation part 722.3275244 magnetization
Broyden mixing:
rms(total) = 0.19377E+00 rms(broyden)= 0.19375E+00
rms(prec ) = 0.21277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
1.9760 1.9760 1.3545 1.3545 0.7561 0.7561 0.3442 0.2967 0.2353 0.2103
0.0834 0.1866 0.1659 0.1056 0.1056 0.1369 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762529.33627399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8004.90851600
PAW double counting = 242547.27123654 -241143.26536282
entropy T*S EENTRO = 0.21108397
eigenvalues EBANDS = -31439.10300524
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.68371269 eV
energy without entropy = -1229.89479666 energy(sigma->0) = -1229.75407401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.5787: real time 0.5786
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 187.3786: real time 187.3869
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.5778: real time 1.5921
MIXING: cpu time 0.0413: real time 0.0413
--------------------------------------------
LOOP: cpu time 189.6833: real time 189.7058
eigenvalue-minimisations : 5616
total energy-change (2. order) : 0.4152471E-02 (-0.5683344E-02)
number of electron 1972.0000186 magnetization
augmentation part 722.1118891 magnetization
Broyden mixing:
rms(total) = 0.12953E+00 rms(broyden)= 0.12943E+00
rms(prec ) = 0.15918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.2386 1.7458 1.7458 1.2836 0.8175 0.7700 0.5565 0.3079 0.2566 0.0834
0.2149 0.2046 0.1056 0.1056 0.1735 0.1643 0.1361 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762572.83583719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.57306482
PAW double counting = 244224.40542755 -242818.43956688
entropy T*S EENTRO = 0.21097489
eigenvalues EBANDS = -31398.22371627
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67956022 eV
energy without entropy = -1229.89053511 energy(sigma->0) = -1229.74988518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.5841: real time 0.5839
SETDIJ: cpu time 0.1029: real time 0.1029
EDDAV: cpu time 183.1546: real time 183.1529
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.5334: real time 1.5449
MIXING: cpu time 0.0451: real time 0.0451
--------------------------------------------
LOOP: cpu time 185.4239: real time 185.4334
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.5793822E-02 (-0.3953215E-02)
number of electron 1972.0000187 magnetization
augmentation part 721.9747909 magnetization
Broyden mixing:
rms(total) = 0.78748E-01 rms(broyden)= 0.78683E-01
rms(prec ) = 0.99651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.3268 1.7495 1.7495 1.0691 1.0691 0.6787 0.6787 0.3742 0.2901 0.2321
0.2260 0.0834 0.1928 0.1056 0.1056 0.1644 0.1644 0.1363 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762606.40374377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.03895265
PAW double counting = 245470.42326219 -244063.31031741
entropy T*S EENTRO = 0.21348941
eigenvalues EBANDS = -31366.26550232
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67376640 eV
energy without entropy = -1229.88725581 energy(sigma->0) = -1229.74492954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.5828: real time 0.5826
SETDIJ: cpu time 0.0995: real time 0.0994
EDDAV: cpu time 186.0302: real time 186.0237
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5608: real time 1.5665
MIXING: cpu time 0.0474: real time 0.0474
--------------------------------------------
LOOP: cpu time 188.3239: real time 188.3229
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.4704391E-02 (-0.1436360E-02)
number of electron 1972.0000188 magnetization
augmentation part 721.9860012 magnetization
Broyden mixing:
rms(total) = 0.46875E-01 rms(broyden)= 0.46844E-01
rms(prec ) = 0.59203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
2.3085 1.8515 1.8515 1.0690 1.0690 0.7679 0.7679 0.5170 0.2969 0.2641
0.0834 0.2307 0.1056 0.1056 0.1988 0.1988 0.1363 0.1441 0.1644 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762609.56762273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.97128768
PAW double counting = 245400.93764612 -243994.28048125
entropy T*S EENTRO = 0.21213802
eigenvalues EBANDS = -31362.57212271
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66906201 eV
energy without entropy = -1229.88120003 energy(sigma->0) = -1229.73977468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.5993: real time 0.5991
SETDIJ: cpu time 0.1017: real time 0.1016
EDDAV: cpu time 178.5622: real time 178.5659
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5384: real time 1.5501
MIXING: cpu time 0.0479: real time 0.0479
--------------------------------------------
LOOP: cpu time 180.8527: real time 180.8678
eigenvalue-minimisations : 5304
total energy-change (2. order) :-0.2715969E-05 (-0.6516849E-03)
number of electron 1972.0000187 magnetization
augmentation part 721.9839765 magnetization
Broyden mixing:
rms(total) = 0.45107E-01 rms(broyden)= 0.45099E-01
rms(prec ) = 0.57117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.2962 1.9297 1.9297 1.1219 1.1219 0.8085 0.8085 0.5475 0.2822 0.2822
0.2477 0.0834 0.2061 0.2061 0.1056 0.1056 0.1807 0.1362 0.1442 0.1667
0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762617.23872483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.97056683
PAW double counting = 245440.76795496 -244034.13912180
entropy T*S EENTRO = 0.21189758
eigenvalues EBANDS = -31354.87173032
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66906472 eV
energy without entropy = -1229.88096230 energy(sigma->0) = -1229.73969725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.5880: real time 0.5878
SETDIJ: cpu time 0.0997: real time 0.0997
EDDAV: cpu time 180.1040: real time 180.1102
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5390: real time 1.5460
MIXING: cpu time 0.0541: real time 0.0541
--------------------------------------------
LOOP: cpu time 182.3881: real time 182.4010
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.1765490E-02 (-0.2151825E-03)
number of electron 1972.0000188 magnetization
augmentation part 721.9756772 magnetization
Broyden mixing:
rms(total) = 0.24258E-01 rms(broyden)= 0.24252E-01
rms(prec ) = 0.30460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
2.2876 1.9420 1.9420 1.1996 1.1996 0.8425 0.8425 0.5124 0.5124 0.3307
0.2860 0.0834 0.2246 0.2246 0.1056 0.1056 0.1937 0.1363 0.1441 0.1746
0.1609 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762625.59308264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.98991680
PAW double counting = 245489.09570783 -244082.39545989
entropy T*S EENTRO = 0.21195243
eigenvalues EBANDS = -31346.60642663
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66729923 eV
energy without entropy = -1229.87925166 energy(sigma->0) = -1229.73795004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.5843: real time 0.5842
SETDIJ: cpu time 0.0998: real time 0.0998
EDDAV: cpu time 184.0469: real time 184.0419
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5230: real time 1.5312
MIXING: cpu time 0.0538: real time 0.0537
--------------------------------------------
LOOP: cpu time 186.3111: real time 186.3142
eigenvalue-minimisations : 5496
total energy-change (2. order) :-0.1725793E-03 (-0.1709076E-03)
number of electron 1972.0000188 magnetization
augmentation part 721.9741515 magnetization
Broyden mixing:
rms(total) = 0.28266E-01 rms(broyden)= 0.28262E-01
rms(prec ) = 0.36425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.0939 1.7148 1.7148 1.6444 1.6444 0.9414 0.9414 0.6658 0.6658 0.3201
0.2889 0.0834 0.2279 0.2279 0.1056 0.1056 0.2005 0.1937 0.1363 0.1441
0.1671 0.1671 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762633.68649368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.98712259
PAW double counting = 245432.87994012 -244026.22646843
entropy T*S EENTRO = 0.21204076
eigenvalues EBANDS = -31338.46370603
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66747181 eV
energy without entropy = -1229.87951257 energy(sigma->0) = -1229.73815207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.5826: real time 0.5824
SETDIJ: cpu time 0.1013: real time 0.1013
EDDAV: cpu time 182.8145: real time 182.8181
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5272: real time 1.5354
MIXING: cpu time 0.0603: real time 0.0603
--------------------------------------------
LOOP: cpu time 185.0891: real time 185.1007
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.6411670E-03 (-0.1766838E-03)
number of electron 1972.0000188 magnetization
augmentation part 721.9840897 magnetization
Broyden mixing:
rms(total) = 0.21039E-01 rms(broyden)= 0.21035E-01
rms(prec ) = 0.28757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.2017 2.2017 1.7617 1.7617 1.1115 1.1115 0.9056 0.6748 0.6748 0.3485
0.2855 0.2490 0.2490 0.0834 0.1056 0.1056 0.2097 0.1992 0.1833 0.1363
0.1441 0.1679 0.1622 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762648.61642578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.95530504
PAW double counting = 245231.43605214 -243824.98855175
entropy T*S EENTRO = 0.21211260
eigenvalues EBANDS = -31323.29541576
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66683065 eV
energy without entropy = -1229.87894325 energy(sigma->0) = -1229.73753485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.6240: real time 0.6241
SETDIJ: cpu time 0.1002: real time 0.1002
EDDAV: cpu time 184.2612: real time 184.2610
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5335: real time 1.5402
MIXING: cpu time 0.0642: real time 0.0642
--------------------------------------------
LOOP: cpu time 186.5866: real time 186.5931
eigenvalue-minimisations : 5472
total energy-change (2. order) : 0.3760330E-03 (-0.9171547E-04)
number of electron 1972.0000188 magnetization
augmentation part 721.9886315 magnetization
Broyden mixing:
rms(total) = 0.10541E-01 rms(broyden)= 0.10537E-01
rms(prec ) = 0.15948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.3728 2.3728 1.7490 1.7490 1.1491 1.0232 1.0232 0.7342 0.7342 0.5769
0.2965 0.2965 0.0834 0.2434 0.2176 0.2176 0.1056 0.1056 0.1931 0.1750
0.1627 0.1627 0.1363 0.1441 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762654.64257329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.94870935
PAW double counting = 245166.16597166 -243759.77871534
entropy T*S EENTRO = 0.21181253
eigenvalues EBANDS = -31317.20175238
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66645461 eV
energy without entropy = -1229.87826714 energy(sigma->0) = -1229.73705879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.6531: real time 0.6529
SETDIJ: cpu time 0.1017: real time 0.1017
EDDAV: cpu time 187.1405: real time 187.1786
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.5357: real time 1.5483
MIXING: cpu time 0.0610: real time 0.0610
--------------------------------------------
LOOP: cpu time 189.4957: real time 189.5461
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.2916773E-03 (-0.6241254E-04)
number of electron 1972.0000188 magnetization
augmentation part 721.9834608 magnetization
Broyden mixing:
rms(total) = 0.12841E-01 rms(broyden)= 0.12838E-01
rms(prec ) = 0.17441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.5842 2.5842 1.7574 1.7574 1.2603 1.0828 1.0828 0.7690 0.7690 0.6206
0.2980 0.2980 0.2688 0.0834 0.2274 0.2274 0.1056 0.1056 0.1977 0.1977
0.1363 0.1698 0.1662 0.1595 0.1441 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762664.20157045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.97198430
PAW double counting = 245157.55637826 -243751.13415992
entropy T*S EENTRO = 0.21175069
eigenvalues EBANDS = -31307.70122202
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66674629 eV
energy without entropy = -1229.87849698 energy(sigma->0) = -1229.73732986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.5887: real time 0.5886
SETDIJ: cpu time 0.1005: real time 0.1005
EDDAV: cpu time 181.3531: real time 181.3605
DOS: cpu time 0.0050: real time 0.0050
CHARGE: cpu time 1.9074: real time 1.9190
MIXING: cpu time 0.0617: real time 0.0617
--------------------------------------------
LOOP: cpu time 184.0170: real time 184.0359
eigenvalue-minimisations : 5504
total energy-change (2. order) :-0.4624911E-03 (-0.4731210E-04)
number of electron 1972.0000188 magnetization
augmentation part 721.9766455 magnetization
Broyden mixing:
rms(total) = 0.79977E-02 rms(broyden)= 0.79934E-02
rms(prec ) = 0.10972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
2.7104 2.7104 1.7731 1.7731 1.3444 1.1338 1.1338 0.7729 0.7729 0.5627
0.5627 0.3016 0.3016 0.0834 0.2484 0.2313 0.1056 0.1056 0.2141 0.2022
0.1899 0.1363 0.1725 0.1644 0.1610 0.1441 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762674.51971145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8005.99786049
PAW double counting = 245152.84588359 -243746.39010962
entropy T*S EENTRO = 0.21206773
eigenvalues EBANDS = -31297.44329238
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66720878 eV
energy without entropy = -1229.87927652 energy(sigma->0) = -1229.73789803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.6072: real time 0.6071
SETDIJ: cpu time 0.1020: real time 0.1020
EDDAV: cpu time 180.4419: real time 180.4594
DOS: cpu time 0.0039: real time 0.0039
CHARGE: cpu time 1.5328: real time 1.5423
MIXING: cpu time 0.0652: real time 0.0652
--------------------------------------------
LOOP: cpu time 182.7535: real time 182.7803
eigenvalue-minimisations : 5432
total energy-change (2. order) :-0.8367723E-03 (-0.3178714E-04)
number of electron 1972.0000188 magnetization
augmentation part 721.9746752 magnetization
Broyden mixing:
rms(total) = 0.98671E-02 rms(broyden)= 0.98662E-02
rms(prec ) = 0.12740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
3.8604 2.4879 1.8053 1.8053 1.5324 1.2252 1.2252 0.8800 0.7462 0.7462
0.6686 0.3015 0.3015 0.0834 0.2607 0.1056 0.1056 0.2366 0.2159 0.2159
0.1943 0.1874 0.1363 0.1705 0.1651 0.1603 0.1441 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762681.18114664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00773558
PAW double counting = 245148.09908123 -243741.67117467
entropy T*S EENTRO = 0.21199045
eigenvalues EBANDS = -31290.76462436
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66804555 eV
energy without entropy = -1229.88003601 energy(sigma->0) = -1229.73870904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.5815: real time 0.5814
SETDIJ: cpu time 0.1033: real time 0.1033
EDDAV: cpu time 156.9000: real time 156.9054
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.5453: real time 1.5545
MIXING: cpu time 0.0586: real time 0.0586
--------------------------------------------
LOOP: cpu time 159.1924: real time 159.2069
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.1528345E-02 (-0.2794856E-04)
number of electron 1972.0000188 magnetization
augmentation part 721.9744361 magnetization
Broyden mixing:
rms(total) = 0.57689E-02 rms(broyden)= 0.57667E-02
rms(prec ) = 0.72060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
4.1365 2.5129 1.8119 1.8119 1.6398 1.2235 1.2235 0.8754 0.7557 0.7557
0.6547 0.3155 0.3155 0.0834 0.2843 0.2715 0.1056 0.1056 0.2273 0.2245
0.2073 0.1952 0.1823 0.1363 0.1710 0.1644 0.1605 0.1441 0.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762690.42362356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.01495229
PAW double counting = 245138.40718925 -243732.04564859
entropy T*S EENTRO = 0.21190334
eigenvalues EBANDS = -31281.46443949
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.66957390 eV
energy without entropy = -1229.88147724 energy(sigma->0) = -1229.74020835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.4746: real time 0.4745
SETDIJ: cpu time 0.0714: real time 0.0714
EDDAV: cpu time 158.9168: real time 158.9283
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5268: real time 1.5354
MIXING: cpu time 0.0718: real time 0.0718
--------------------------------------------
LOOP: cpu time 161.0645: real time 161.0844
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.4524414E-03 (-0.8229067E-05)
number of electron 1972.0000188 magnetization
augmentation part 721.9734014 magnetization
Broyden mixing:
rms(total) = 0.43072E-02 rms(broyden)= 0.43068E-02
rms(prec ) = 0.53658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
4.5630 2.6206 1.8276 1.8276 1.7899 1.2725 1.2725 0.8473 0.8473 0.7860
0.7158 0.7158 0.3064 0.2974 0.0834 0.2686 0.1056 0.1056 0.2348 0.2251
0.2158 0.2003 0.1920 0.1363 0.1788 0.1702 0.1648 0.1604 0.1441 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762692.23422525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.01806550
PAW double counting = 245146.50994628 -243740.14634421
entropy T*S EENTRO = 0.21191337
eigenvalues EBANDS = -31279.65947489
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67002634 eV
energy without entropy = -1229.88193971 energy(sigma->0) = -1229.74066413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.5817: real time 0.5816
SETDIJ: cpu time 0.1024: real time 0.1024
EDDAV: cpu time 146.0824: real time 146.0919
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.5505: real time 1.5599
MIXING: cpu time 0.0751: real time 0.0750
--------------------------------------------
LOOP: cpu time 148.3954: real time 148.4140
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.9201820E-03 (-0.7602072E-05)
number of electron 1972.0000188 magnetization
augmentation part 721.9748176 magnetization
Broyden mixing:
rms(total) = 0.51435E-02 rms(broyden)= 0.51430E-02
rms(prec ) = 0.65233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
4.9384 2.7759 1.8302 1.8302 1.8829 1.3004 1.3004 0.9754 0.9754 0.7410
0.7410 0.7088 0.3115 0.2932 0.0834 0.2643 0.2510 0.1056 0.1056 0.2332
0.2175 0.2115 0.1363 0.1914 0.1890 0.1441 0.1476 0.1604 0.1639 0.1700
0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762694.46360796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.01165768
PAW double counting = 245153.17489990 -243746.84790810
entropy T*S EENTRO = 0.21190584
eigenvalues EBANDS = -31277.38798674
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67094652 eV
energy without entropy = -1229.88285237 energy(sigma->0) = -1229.74158180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.5856: real time 0.5855
SETDIJ: cpu time 0.1032: real time 0.1032
EDDAV: cpu time 138.1680: real time 138.1753
DOS: cpu time 0.0025: real time 0.0025
CHARGE: cpu time 1.5761: real time 1.5839
MIXING: cpu time 0.0838: real time 0.0837
--------------------------------------------
LOOP: cpu time 140.5197: real time 140.5346
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.5353239E-03 (-0.5204810E-05)
number of electron 1972.0000188 magnetization
augmentation part 721.9761794 magnetization
Broyden mixing:
rms(total) = 0.28132E-02 rms(broyden)= 0.28126E-02
rms(prec ) = 0.35146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7681
5.2792 2.8828 1.8308 1.8308 1.9076 1.2928 1.2928 1.0485 1.0485 0.7253
0.7253 0.7268 0.4679 0.3007 0.3007 0.0834 0.2759 0.1056 0.1056 0.2385
0.2281 0.2186 0.2037 0.1954 0.1363 0.1825 0.1710 0.1441 0.1647 0.1475
0.1605 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762695.63385690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00660797
PAW double counting = 245156.76233384 -243750.45988242
entropy T*S EENTRO = 0.21193436
eigenvalues EBANDS = -31276.18871155
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67148185 eV
energy without entropy = -1229.88341621 energy(sigma->0) = -1229.74212663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.5504: real time 0.5503
SETDIJ: cpu time 0.0729: real time 0.0729
EDDAV: cpu time 127.3644: real time 127.3758
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5510: real time 1.5568
MIXING: cpu time 0.0837: real time 0.0837
--------------------------------------------
LOOP: cpu time 129.6256: real time 129.6427
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.2718457E-03 (-0.2129553E-05)
number of electron 1972.0000188 magnetization
augmentation part 721.9766192 magnetization
Broyden mixing:
rms(total) = 0.24209E-02 rms(broyden)= 0.24206E-02
rms(prec ) = 0.30872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
6.2573 2.9591 2.0795 1.8007 1.8007 1.7177 1.2108 1.2108 0.9027 0.9027
0.7494 0.7494 0.6606 0.3019 0.3019 0.0834 0.2774 0.1056 0.1056 0.2452
0.2393 0.2168 0.2168 0.1966 0.1934 0.1363 0.1790 0.1706 0.1647 0.1604
0.1441 0.1475 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762696.18513032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00669538
PAW double counting = 245162.07099928 -243755.76883765
entropy T*S EENTRO = 0.21191424
eigenvalues EBANDS = -31275.63748748
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67175369 eV
energy without entropy = -1229.88366793 energy(sigma->0) = -1229.74239177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.5750: real time 0.5749
SETDIJ: cpu time 0.0970: real time 0.0970
EDDAV: cpu time 126.3993: real time 126.4085
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.5625: real time 1.5726
MIXING: cpu time 0.0865: real time 0.0865
--------------------------------------------
LOOP: cpu time 128.7234: real time 128.7425
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3404006E-03 (-0.2831721E-05)
number of electron 1972.0000188 magnetization
augmentation part 721.9769681 magnetization
Broyden mixing:
rms(total) = 0.14717E-02 rms(broyden)= 0.14705E-02
rms(prec ) = 0.18667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
6.5703 2.9710 2.1541 1.7942 1.7942 1.8653 1.2222 1.2222 0.9090 0.9090
0.7517 0.7517 0.6614 0.3072 0.3072 0.0834 0.2819 0.2721 0.1056 0.1056
0.2516 0.2240 0.2240 0.2012 0.1983 0.1885 0.1363 0.1783 0.1705 0.1649
0.1605 0.1441 0.1476 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762696.97760929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00745715
PAW double counting = 245168.04223275 -243761.74039370
entropy T*S EENTRO = 0.21191780
eigenvalues EBANDS = -31274.84579165
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67209409 eV
energy without entropy = -1229.88401189 energy(sigma->0) = -1229.74273336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.5797: real time 0.5796
SETDIJ: cpu time 0.0977: real time 0.0977
EDDAV: cpu time 119.0662: real time 119.0716
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 2.0004: real time 2.0070
MIXING: cpu time 0.0904: real time 0.0904
--------------------------------------------
LOOP: cpu time 121.8378: real time 121.8496
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.8714135E-04 (-0.7314750E-06)
number of electron 1972.0000188 magnetization
augmentation part 721.9771232 magnetization
Broyden mixing:
rms(total) = 0.71547E-03 rms(broyden)= 0.71476E-03
rms(prec ) = 0.93935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
6.8369 3.0427 2.1232 2.1232 1.7863 1.7863 1.2216 1.2216 0.9411 0.8850
0.7739 0.7739 0.7096 0.7096 0.3025 0.2994 0.2837 0.0834 0.2590 0.1056
0.1056 0.2300 0.2300 0.2133 0.2075 0.1937 0.1866 0.1363 0.1746 0.1705
0.1647 0.1604 0.1441 0.1475 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.15066466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00733932
PAW double counting = 245168.25042838 -243761.94904465
entropy T*S EENTRO = 0.21188343
eigenvalues EBANDS = -31274.67221593
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67218123 eV
energy without entropy = -1229.88406467 energy(sigma->0) = -1229.74280905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.5803: real time 0.5802
SETDIJ: cpu time 0.0968: real time 0.0967
EDDAV: cpu time 116.1836: real time 116.2261
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.5577: real time 1.5640
MIXING: cpu time 0.0964: real time 0.0964
--------------------------------------------
LOOP: cpu time 118.5180: real time 118.5666
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1063022E-03 (-0.5874266E-06)
number of electron 1972.0000188 magnetization
augmentation part 721.9768738 magnetization
Broyden mixing:
rms(total) = 0.91230E-03 rms(broyden)= 0.91223E-03
rms(prec ) = 0.11577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
7.2034 3.2442 2.4380 2.1333 1.7900 1.7900 1.3489 1.1799 1.1799 0.8933
0.8933 0.7527 0.7527 0.6761 0.3033 0.2953 0.2887 0.0834 0.2642 0.1056
0.1056 0.2423 0.2359 0.2173 0.2173 0.1977 0.1959 0.1363 0.1820 0.1722
0.1697 0.1647 0.1604 0.1441 0.1475 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.29413717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00828079
PAW double counting = 245169.73416257 -243763.42539137
entropy T*S EENTRO = 0.21188666
eigenvalues EBANDS = -31274.53718188
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67228754 eV
energy without entropy = -1229.88417420 energy(sigma->0) = -1229.74291642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.5853: real time 0.5852
SETDIJ: cpu time 0.0991: real time 0.0991
EDDAV: cpu time 117.6944: real time 117.7102
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.6967: real time 1.7032
MIXING: cpu time 0.1010: real time 0.1010
--------------------------------------------
LOOP: cpu time 120.1801: real time 120.2022
eigenvalue-minimisations : 3160
total energy-change (2. order) :-0.8318736E-04 (-0.5886324E-06)
number of electron 1972.0000188 magnetization
augmentation part 721.9769466 magnetization
Broyden mixing:
rms(total) = 0.46194E-03 rms(broyden)= 0.46183E-03
rms(prec ) = 0.57697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8473
7.3428 3.3944 2.4639 2.1780 1.7969 1.7969 1.4152 1.1851 1.1851 0.9066
0.9066 0.7499 0.7499 0.6705 0.4479 0.3037 0.3037 0.2896 0.0834 0.2652
0.1056 0.1056 0.2369 0.2296 0.2172 0.2087 0.1952 0.1919 0.1363 0.1813
0.1712 0.1696 0.1647 0.1604 0.1441 0.1475 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.38741135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00814278
PAW double counting = 245169.02526244 -243762.71320051
entropy T*S EENTRO = 0.21189975
eigenvalues EBANDS = -31274.44715668
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67237072 eV
energy without entropy = -1229.88427047 energy(sigma->0) = -1229.74300397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.5761: real time 0.5760
SETDIJ: cpu time 0.0995: real time 0.0995
EDDAV: cpu time 101.7347: real time 101.7504
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.6081: real time 1.6145
MIXING: cpu time 0.1192: real time 0.1192
--------------------------------------------
LOOP: cpu time 104.1411: real time 104.1630
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.2139993E-04 (-0.1633030E-06)
number of electron 1972.0000188 magnetization
augmentation part 721.9772263 magnetization
Broyden mixing:
rms(total) = 0.41344E-03 rms(broyden)= 0.41335E-03
rms(prec ) = 0.52226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
7.5769 3.6638 2.3734 2.3734 1.8018 1.8018 1.6299 1.2166 1.2166 0.9699
0.9699 0.7579 0.7579 0.7664 0.6894 0.3007 0.3007 0.2943 0.0834 0.2656
0.1056 0.1056 0.2376 0.2376 0.2178 0.2178 0.2025 0.1953 0.1897 0.1363
0.1784 0.1709 0.1604 0.1648 0.1670 0.1441 0.1475 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.37958031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00715556
PAW double counting = 245166.78834339 -243760.47871321
entropy T*S EENTRO = 0.21189009
eigenvalues EBANDS = -31274.45158050
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67239212 eV
energy without entropy = -1229.88428222 energy(sigma->0) = -1229.74302216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.5959: real time 0.5958
SETDIJ: cpu time 0.0977: real time 0.0977
EDDAV: cpu time 113.3663: real time 113.5368
DOS: cpu time 0.0042: real time 0.0042
CHARGE: cpu time 2.0140: real time 2.0206
MIXING: cpu time 0.1101: real time 0.1100
--------------------------------------------
LOOP: cpu time 116.1889: real time 116.3658
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.2562930E-04 (-0.1938859E-06)
number of electron 1972.0000188 magnetization
augmentation part 721.9776499 magnetization
Broyden mixing:
rms(total) = 0.36528E-03 rms(broyden)= 0.36519E-03
rms(prec ) = 0.44908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
7.6675 3.7511 2.4059 2.4059 1.7989 1.7989 1.7617 1.2199 1.2199 0.9817
0.9817 0.7593 0.7593 0.7926 0.6884 0.0834 0.3111 0.2869 0.2869 0.2831
0.2831 0.1056 0.1056 0.2438 0.2294 0.2205 0.2121 0.2009 0.1942 0.1363
0.1828 0.1441 0.1753 0.1706 0.1604 0.1646 0.1655 0.1475 0.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.36511410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00563944
PAW double counting = 245163.31588107 -243757.00997904
entropy T*S EENTRO = 0.21188709
eigenvalues EBANDS = -31274.46082507
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67241775 eV
energy without entropy = -1229.88430485 energy(sigma->0) = -1229.74304678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.5979: real time 0.5977
SETDIJ: cpu time 0.0993: real time 0.0992
EDDAV: cpu time 102.5389: real time 102.6678
DOS: cpu time 0.0027: real time 0.0027
--------------------------------------------
LOOP: cpu time 103.2393: real time 103.3680
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.7588533E-05 (-0.6669596E-07)
number of electron 1972.0000188 magnetization
augmentation part 721.9776499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9028.82143290
Ewald energy TEWEN = 511152.20474410
-Hartree energ DENC = -762697.37135927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8006.00547994
PAW double counting = 245162.82147207 -243756.51574811
entropy T*S EENTRO = 0.21189745
eigenvalues EBANDS = -31274.45426026
atomic energy EATOM = 263148.60391586
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1229.67242534 eV
energy without entropy = -1229.88432279 energy(sigma->0) = -1229.74305782
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1008 0.7215
(the norm of the test charge is 1.0000)
1 -75.4552 2 -75.5114 3 -75.5271 4 -75.8036 5 -75.4561
6 -75.5052 7 -75.5284 8 -75.8014 9 -75.4546 10 -75.5089
11 -75.5303 12 -75.8011 13 -75.4566 14 -75.5131 15 -75.5282
16 -75.8057 17 -75.5202 18 -75.8225 19 -75.6134 20 -75.7604
21 -76.0356 22 -75.9516 23 -75.9703 24 -75.9242 25 -75.5236
26 -75.8274 27 -75.6114 28 -75.7623 29 -76.0311 30 -75.9499
31 -75.9710 32 -75.9239 33 -75.5243 34 -75.8268 35 -75.6117
36 -75.7607 37 -76.0295 38 -75.9513 39 -75.9734 40 -75.9241
41 -75.5215 42 -75.8267 43 -75.6136 44 -75.7642 45 -76.0324
46 -75.9453 47 -75.9730 48 -75.9247 49 -75.9694 50 -75.9407
51 -75.9358 52 -75.9136 53 -75.8826 54 -75.8738 55 -75.8730
56 -75.9775 57 -75.9719 58 -75.9437 59 -75.9340 60 -75.9156
61 -75.8812 62 -75.8662 63 -75.8752 64 -75.9789 65 -75.9723
66 -75.9435 67 -75.9285 68 -75.9144 69 -75.8843 70 -75.8715
71 -75.8745 72 -75.9789 73 -75.9706 74 -75.9425 75 -75.9338
76 -75.9159 77 -75.8844 78 -75.8696 79 -75.8782 80 -75.9787
81 -75.9313 82 -75.9997 83 -75.9327 84 -76.0268 85 -75.9341
86 -76.0253 87 -76.0486 88 -75.7623 89 -75.9315 90 -75.9979
91 -75.9315 92 -76.0249 93 -75.9406 94 -76.1122 95 -76.0494
96 -75.7523 97 -75.9312 98 -76.0029 99 -75.9508 100 -76.0318
101 -75.9586 102 -76.0753 103 -76.0445 104 -75.7596 105 -75.9256
106 -76.0018 107 -75.9477 108 -76.0453 109 -75.9561 110 -76.0628
111 -76.0414 112 -75.7787 113 -75.7588 114 -75.7382 115 -75.8268
116 -75.5674 117 -75.6381 118 -75.9930 119 -75.3639 120 -75.7664
121 -75.7401 122 -75.8386 123 -75.5717 124 -75.6206 125 -75.5563
126 -75.3662 127 -75.7628 128 -75.7362 129 -75.8430 130 -75.5692
131 -75.6219 132 -75.5399 133 -75.3651 134 -75.7630 135 -75.7431
136 -75.8037 137 -75.5725 138 -75.5683 139 -75.6637 140 -75.3694
141 -72.4948 142 -74.5282
E-fermi : 4.1566 XC(G=0): -8.2398 alpha+bet :-10.0869
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -39.4613 2.00000
2 -39.4305 2.00000
3 -39.4115 2.00000
4 -39.4020 2.00000
5 -39.3906 2.00000
6 -39.3812 2.00000
7 -39.3712 2.00000
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-----------------------------------------------------------------------------------------------
-.451E+01 0.433E+01 0.224E+02 -.355E-11 0.188E-11 0.434E-10 0.456E+01 -.444E+01 -.225E+02 -.343E-02 0.353E-02 0.233E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.36345 5.43230 5.04994 -0.018444 0.135717 0.916425
0.00015 7.66962 5.53731 -0.046522 -0.643667 0.987733
1.36344 1.17174 5.63478 0.012481 0.075465 0.929877
0.00014 3.40906 6.12215 -0.031336 -0.063255 -0.020459
4.09005 5.43230 5.04994 -0.004975 0.134601 0.885277
2.72675 7.66962 5.53731 -0.044724 -0.663702 1.024231
4.09004 1.17174 5.63478 0.005875 0.067057 0.934350
2.72674 3.40906 6.12215 -0.019381 -0.037458 -0.020048
6.81665 5.43230 5.04994 -0.008917 0.123322 0.909334
5.45335 7.66962 5.53731 -0.032711 -0.643150 1.017088
6.81664 1.17174 5.63478 0.000031 0.074053 0.924630
5.45334 3.40906 6.12215 -0.028452 -0.039269 -0.022372
9.54325 5.43230 5.04994 -0.026206 0.158482 0.882361
8.17995 7.66962 5.53731 -0.014828 -0.657139 1.004763
9.54324 1.17174 5.63478 0.010190 0.069192 0.934951
8.17994 3.40906 6.12215 -0.000936 -0.057377 -0.006606
0.00015 14.27454 6.21962 -0.008639 0.236870 0.903830
9.54325 16.51186 6.70699 0.030661 -0.016939 0.085780
0.00015 10.01398 6.80447 -0.009768 0.049255 0.399472
9.54325 12.25131 7.29184 -0.036610 -0.158689 0.098045
0.00015 5.75342 7.38931 -0.041904 0.535399 -0.780606
9.54325 7.99075 7.87668 0.003819 0.014028 -0.290167
0.00014 1.49287 7.97416 0.013271 -0.158558 -0.651539
9.54325 3.73019 8.46153 -0.026761 -0.033907 -0.250723
2.72675 14.27454 6.21962 -0.032886 0.237987 0.909792
1.36345 16.51186 6.70699 0.018377 -0.015680 0.095571
2.72675 10.01398 6.80447 -0.024226 0.090454 0.396683
1.36345 12.25131 7.29184 -0.025682 -0.179971 0.096012
2.72675 5.75342 7.38931 -0.022487 0.526658 -0.776765
1.36345 7.99075 7.87668 0.015009 0.016839 -0.407446
2.72674 1.49287 7.97416 0.011808 -0.169237 -0.672279
1.36345 3.73019 8.46153 -0.006702 -0.059296 -0.271030
5.45335 14.27454 6.21962 -0.013822 0.242496 0.909585
4.09005 16.51186 6.70699 0.023695 0.000403 0.083955
5.45335 10.01398 6.80447 -0.021477 0.086078 0.405523
4.09005 12.25131 7.29184 -0.026319 -0.188991 0.130235
5.45335 5.75342 7.38931 -0.046424 0.528964 -0.767696
4.09005 7.99075 7.87668 0.007578 0.017898 -0.446896
5.45334 1.49287 7.97416 0.014739 -0.166781 -0.672579
4.09005 3.73019 8.46153 -0.013655 -0.057276 -0.263161
8.17995 14.27454 6.21962 -0.021139 0.233715 0.911347
6.81665 16.51186 6.70699 0.014187 -0.013050 0.096750
8.17995 10.01398 6.80447 -0.039525 0.061889 0.408138
6.81665 12.25131 7.29184 -0.020630 -0.171181 0.111949
8.17995 5.75342 7.38931 -0.026288 0.535441 -0.776024
6.81665 7.99075 7.87668 0.037541 -0.004843 -0.448794
8.17994 1.49287 7.97416 0.020772 -0.153986 -0.672655
6.81665 3.73019 8.46153 -0.021565 -0.048764 -0.266577
9.54325 14.59567 8.55900 0.007876 -0.001218 -0.623196
8.17995 16.83299 9.04637 -0.013051 0.028149 -0.536223
9.54325 10.33511 9.14384 0.041935 -0.062375 -0.544154
8.17995 12.57243 9.63121 -0.007534 -0.048501 -0.678094
9.54325 6.07455 9.72869 0.056912 -0.003601 -0.240687
8.17995 8.31187 10.21610 0.060376 0.045449 -0.346406
9.54324 1.81399 10.31350 0.011059 -0.059259 -0.345264
8.17995 4.05131 10.80090 -0.026868 0.243557 0.274855
1.36345 14.59567 8.55900 0.003741 -0.006949 -0.642119
0.00015 16.83299 9.04637 -0.022667 0.022638 -0.541923
1.36345 10.33511 9.14384 -0.021644 -0.054564 -0.611927
0.00015 12.57243 9.63121 0.009556 -0.056303 -0.684066
1.36345 6.07455 9.72869 0.011760 -0.003025 -0.249341
0.00015 8.31187 10.21610 0.015473 0.051191 -0.243155
1.36344 1.81399 10.31350 0.023623 -0.055073 -0.350009
0.00015 4.05131 10.80090 -0.011006 0.256312 0.286166
4.09005 14.59567 8.55900 0.000268 0.005880 -0.641744
2.72675 16.83299 9.04637 -0.010111 0.016879 -0.533156
4.09005 10.33511 9.14384 0.006248 -0.047675 -0.623231
2.72675 12.57243 9.63121 -0.012313 -0.024626 -0.698707
4.09005 6.07455 9.72869 0.023188 -0.014877 -0.236715
2.72675 8.31187 10.21610 0.026199 0.048436 -0.086308
4.09004 1.81399 10.31350 0.012248 -0.093707 -0.324573
2.72675 4.05131 10.80090 -0.030567 0.249126 0.256119
6.81665 14.59567 8.55900 -0.007209 -0.011285 -0.631093
5.45335 16.83299 9.04637 -0.012905 0.017479 -0.545851
6.81665 10.33511 9.14384 0.038064 -0.051301 -0.629445
5.45335 12.57243 9.63121 0.012087 -0.049312 -0.706895
6.81665 6.07455 9.72869 0.048853 0.001878 -0.252778
5.45335 8.31187 10.21610 -0.047284 0.025386 -0.098022
6.81664 1.81399 10.31350 0.014980 -0.077916 -0.324923
5.45335 4.05131 10.80090 -0.012475 0.244790 0.248574
8.17995 14.91680 10.89840 -0.012305 0.003508 0.148012
6.81665 17.15412 11.38570 0.002229 0.116465 0.170798
8.17995 10.65624 11.48320 0.103119 -0.110560 0.068726
6.81665 12.89356 11.97060 0.021673 0.215947 0.219910
8.17995 6.39568 12.06810 0.029893 -0.310295 0.111496
6.82056 8.63339 12.53846 0.034994 -0.027168 -0.032586
8.17963 2.16122 12.62085 -0.005009 -0.003523 -0.001939
6.81477 4.35563 13.12864 0.002259 -0.010665 0.002854
0.00015 14.91680 10.89840 0.023714 0.022019 0.146442
9.54325 17.15412 11.38570 -0.020100 0.090841 0.192428
0.00015 10.65624 11.48320 0.090860 -0.093092 0.085805
9.54325 12.89356 11.97060 0.017313 0.244921 0.235172
0.00015 6.39568 12.06810 0.040834 -0.261751 0.088318
9.54815 8.63505 12.56403 0.026848 0.019405 -0.011809
0.00200 2.16081 12.61980 -0.006337 0.000807 0.000733
9.54269 4.35231 13.13188 -0.000638 -0.011348 -0.005616
2.72675 14.91680 10.89840 0.011886 -0.017213 0.121847
1.36345 17.15412 11.38570 -0.042196 0.098607 0.181456
2.72675 10.65624 11.48320 0.136004 -0.209598 0.190370
1.36345 12.89356 11.97060 0.007822 0.215147 0.255655
2.72675 6.39568 12.06810 0.082295 -0.271512 0.069248
1.37433 8.63538 12.56438 0.037362 0.016519 0.041302
2.72576 2.15816 12.61913 0.006126 -0.009808 -0.004783
1.36537 4.35670 13.13279 0.006043 -0.017051 -0.000762
5.45335 14.91680 10.89840 -0.024957 -0.006346 0.154913
4.09005 17.15412 11.38570 -0.020139 0.095864 0.164768
5.45335 10.65624 11.48320 0.050168 -0.139169 0.097948
4.09005 12.89356 11.97060 0.001625 0.273018 0.185874
5.45335 6.39568 12.06810 0.033754 -0.262215 0.033899
4.09557 8.62494 12.55106 0.020033 -0.009936 0.018083
5.45585 2.15893 12.61756 0.001985 -0.002920 -0.002294
4.09024 4.34960 13.12694 -0.000156 -0.005128 -0.017586
6.83153 15.26987 13.21216 -0.001321 -0.005125 -0.004722
6.82083 0.12165 13.64620 -0.004253 -0.009862 0.001469
6.82183 10.96980 13.77547 0.016028 0.046703 -0.049020
5.46012 13.19492 14.16109 -0.003398 -0.003176 0.000501
6.83463 6.80295 14.28705 0.072140 -0.085047 -0.032533
5.52085 8.94550 14.84637 -0.077810 0.035732 0.376864
6.82295 2.39821 14.82512 -0.002906 -0.015463 0.002427
9.55842 15.26697 13.21132 0.010311 0.001793 -0.008686
9.54685 0.12054 13.64430 -0.001928 -0.004144 -0.003499
9.54872 10.97578 13.78646 -0.012902 0.065205 0.003457
8.18525 13.21084 14.16520 0.012141 0.027330 0.012100
9.56380 6.80829 14.28811 0.048219 -0.070764 -0.000373
8.19688 8.97040 14.78992 -0.025278 -0.038828 -0.116156
9.55513 2.38997 14.82582 -0.002956 0.012881 -0.005053
1.38058 15.26975 13.21105 -0.011489 0.003368 -0.006834
1.36538 0.12277 13.64671 0.001149 0.002529 -0.003975
1.37487 10.97115 13.78704 0.014962 0.057497 0.012856
0.00537 13.20627 14.16545 0.006390 -0.013794 0.009544
1.37583 6.81119 14.28898 -0.021899 -0.063117 0.027353
0.00515 8.98197 14.80118 0.051539 0.014652 -0.046901
1.37397 2.39896 14.82538 0.003571 -0.011374 -0.003110
4.10800 15.27507 13.21414 -0.002481 0.009233 -0.001615
4.09320 0.12158 13.64376 -0.003332 0.002822 0.006026
4.09443 11.00080 13.75432 0.003215 -0.017146 -0.013589
2.72443 13.20633 14.16082 -0.002495 0.019399 0.003538
4.10112 6.75678 14.27524 -0.004339 0.015465 -0.004758
2.72770 8.96556 14.88959 0.092343 0.045495 0.216726
4.10566 2.38974 14.82587 0.001636 0.005007 -0.001041
3.67675 9.05836 17.44742 -0.127000 -0.218976 -0.294369
4.46522 9.32240 16.39670 -0.349764 0.172256 0.009718
-----------------------------------------------------------------------------------
total drift: 0.047386 -0.100173 0.069353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1229.6724253418 eV
energy without entropy= -1229.8843227880 energy(sigma->0) = -1229.74305782
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.7788: real time 0.7787
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 7990.3693: real time 7991.5859
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 5.425 11.627
2 0.232 5.976 5.403 11.612
3 0.230 5.976 5.418 11.624
4 0.248 6.025 5.364 11.637
5 0.230 5.973 5.425 11.628
6 0.231 5.976 5.405 11.612
7 0.230 5.976 5.417 11.624
8 0.248 6.025 5.364 11.637
9 0.229 5.973 5.426 11.628
10 0.232 5.976 5.404 11.612
11 0.231 5.976 5.418 11.624
12 0.248 6.025 5.364 11.637
13 0.230 5.973 5.425 11.628
14 0.232 5.976 5.403 11.612
15 0.230 5.976 5.418 11.624
16 0.248 6.025 5.364 11.637
17 0.231 5.977 5.416 11.624
18 0.248 6.027 5.359 11.634
19 0.236 6.003 5.389 11.628
20 0.248 6.028 5.362 11.638
21 0.246 6.062 5.354 11.662
22 0.246 6.062 5.361 11.670
23 0.247 6.059 5.366 11.672
24 0.246 6.065 5.370 11.681
25 0.231 5.977 5.417 11.624
26 0.248 6.027 5.359 11.634
27 0.236 6.003 5.389 11.628
28 0.248 6.028 5.362 11.638
29 0.246 6.062 5.354 11.662
30 0.247 6.062 5.362 11.670
31 0.247 6.059 5.366 11.672
32 0.246 6.065 5.370 11.681
33 0.231 5.977 5.417 11.624
34 0.248 6.027 5.359 11.634
35 0.236 6.003 5.389 11.628
36 0.248 6.028 5.362 11.638
37 0.246 6.062 5.354 11.662
38 0.247 6.062 5.361 11.669
39 0.247 6.059 5.366 11.672
40 0.246 6.065 5.370 11.681
41 0.231 5.977 5.416 11.624
42 0.248 6.027 5.359 11.634
43 0.236 6.003 5.388 11.628
44 0.248 6.028 5.362 11.638
45 0.246 6.062 5.354 11.662
46 0.247 6.062 5.362 11.670
47 0.247 6.059 5.366 11.672
48 0.246 6.065 5.370 11.681
49 0.248 6.059 5.367 11.673
50 0.246 6.064 5.371 11.681
51 0.247 6.062 5.366 11.675
52 0.247 6.063 5.373 11.683
53 0.249 6.064 5.372 11.685
54 0.249 6.064 5.373 11.686
55 0.249 6.066 5.379 11.694
56 0.249 6.068 5.363 11.680
57 0.248 6.059 5.367 11.673
58 0.246 6.064 5.371 11.680
59 0.247 6.062 5.366 11.676
60 0.247 6.063 5.373 11.683
61 0.249 6.064 5.372 11.685
62 0.248 6.063 5.373 11.685
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 6.064 5.371 11.680
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 0.248 6.065 5.373 11.686
71 0.250 6.066 5.379 11.695
72 0.249 6.068 5.364 11.681
73 0.248 6.059 5.367 11.673
74 0.246 6.064 5.371 11.681
75 0.247 6.062 5.366 11.676
76 0.247 6.063 5.373 11.683
77 0.249 6.064 5.372 11.685
78 0.249 6.065 5.374 11.688
79 0.250 6.066 5.379 11.694
80 0.249 6.068 5.364 11.682
81 0.246 6.065 5.374 11.686
82 0.251 6.069 5.372 11.693
83 0.247 6.067 5.377 11.691
84 0.255 6.072 5.375 11.702
85 0.251 6.070 5.374 11.695
86 0.256 6.077 5.379 11.713
87 0.259 6.077 5.374 11.710
88 0.242 6.032 5.383 11.657
89 0.246 6.065 5.374 11.686
90 0.252 6.069 5.372 11.693
91 0.246 6.067 5.376 11.689
92 0.255 6.071 5.375 11.701
93 0.251 6.069 5.374 11.694
94 0.255 6.078 5.370 11.703
95 0.259 6.077 5.374 11.710
96 0.241 6.031 5.382 11.654
97 0.246 6.065 5.374 11.686
98 0.252 6.070 5.372 11.693
99 0.248 6.068 5.375 11.690
100 0.255 6.072 5.374 11.701
101 0.252 6.071 5.374 11.697
102 0.254 6.075 5.370 11.699
103 0.259 6.077 5.375 11.711
104 0.241 6.031 5.382 11.655
105 0.246 6.065 5.375 11.686
106 0.252 6.070 5.372 11.693
107 0.248 6.068 5.375 11.691
108 0.256 6.074 5.374 11.703
109 0.252 6.071 5.375 11.697
110 0.251 6.071 5.363 11.684
111 0.259 6.078 5.376 11.712
112 0.244 6.034 5.381 11.659
113 0.251 6.033 5.376 11.661
114 0.245 6.018 5.399 11.662
115 0.253 6.035 5.381 11.669
116 0.243 5.992 5.431 11.667
117 0.246 5.998 5.415 11.659
118 0.237 6.040 5.391 11.668
119 0.236 5.934 5.495 11.664
120 0.251 6.034 5.375 11.660
121 0.245 6.018 5.399 11.662
122 0.254 6.036 5.377 11.666
123 0.243 5.990 5.431 11.664
124 0.245 5.997 5.415 11.658
125 0.243 5.995 5.436 11.673
126 0.235 5.934 5.494 11.664
127 0.252 6.033 5.376 11.661
128 0.244 6.017 5.399 11.661
129 0.253 6.033 5.375 11.662
130 0.243 5.991 5.431 11.664
131 0.246 5.995 5.417 11.658
132 0.242 5.991 5.438 11.670
133 0.235 5.934 5.495 11.664
134 0.251 6.033 5.374 11.658
135 0.245 6.019 5.399 11.662
136 0.249 6.028 5.395 11.671
137 0.243 5.993 5.431 11.666
138 0.239 5.989 5.432 11.660
139 0.215 5.981 5.431 11.627
140 0.235 5.934 5.495 11.664
141 1.311 2.663 0.021 3.995
142 1.276 2.743 0.028 4.047
--------------------------------------------------
tot 36.92 850.52 753.95 1641.39
total amount of memory used by VASP MPI-rank0 859268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 43545. 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): 8374.337
User time (sec): 7186.984
System time (sec): 1187.353
Elapsed time (sec): 8376.732
Maximum memory used (kb): 1366160.
Average memory used (kb): 0.
Minor page faults: 1243675
Major page faults: 0
Voluntary context switches: 93691