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 2021.12.09 22:54:44
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 Co 02Aug2007
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Co 02Aug2007
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= 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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
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= 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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.060 0.063 0.472- 9 2.54 25 2.54 33 2.54 97 2.54 2 2.54 26 2.54 98 2.54 122 2.54
8 2.54 104 2.54 32 2.54 128 2.54
2 0.185 0.188 0.533- 10 2.54 26 2.54 34 2.54 98 2.54 47 2.54 1 2.54 41 2.54 9 2.54
33 2.54 15 2.54 7 2.54 39 2.54
3 0.054 0.062 0.687- 126 2.44 27 2.46 102 2.55 99 2.59 7 2.72
4 0.185 0.188 0.288- 12 2.54 28 2.54 36 2.54 100 2.54 13 2.54 37 2.54 45 2.54 5 2.54
5 0.060 0.063 0.350- 13 2.54 29 2.54 37 2.54 101 2.54 8 2.54 32 2.54 104 2.54 128 2.54
28 2.54 4 2.54 124 2.54 100 2.54
6 0.284 0.267 0.627- 47 1.11 39 2.29 15 2.51 75 2.57 51 2.59 35 2.77
7 0.060 0.063 0.594- 15 2.54 31 2.54 39 2.54 103 2.54 26 2.54 98 2.54 2 2.54 122 2.54
3 2.72
8 0.185 0.188 0.411- 16 2.54 32 2.54 40 2.54 104 2.54 33 2.54 1 2.54 41 2.54 9 2.54
13 2.54 5 2.54 45 2.54 37 2.54
9 0.060 0.313 0.472- 1 2.54 17 2.54 41 2.54 105 2.54 10 2.54 98 2.54 2 2.54 106 2.54
104 2.54 16 2.54 8 2.54 112 2.54
10 0.185 0.438 0.533- 2 2.54 18 2.54 42 2.54 106 2.54 47 2.54 17 2.54 9 2.54 49 2.54
41 2.54 23 2.54 15 2.54 55 2.54
11 0.017 0.458 0.683- 19 1.48 107 1.71 110 1.81 115 2.06 118 2.16 14 2.33 78 2.49
12 0.185 0.438 0.288- 4 2.54 20 2.54 44 2.54 108 2.54 13 2.54 45 2.54 53 2.54 21 2.54
13 0.060 0.313 0.350- 5 2.54 21 2.54 45 2.54 109 2.54 16 2.54 104 2.54 8 2.54 112 2.54
12 2.54 108 2.54 4 2.54 100 2.54
14 0.236 0.526 0.686- 51 1.47 43 1.56 22 1.74 46 1.79 19 2.06 11 2.33
15 0.060 0.313 0.594- 6 2.51 111 2.54 47 2.54 7 2.54 23 2.54 10 2.54 98 2.54 106 2.54
2 2.54
16 0.185 0.438 0.411- 8 2.54 24 2.54 48 2.54 112 2.54 41 2.54 17 2.54 49 2.54 9 2.54
13 2.54 21 2.54 53 2.54 45 2.54
17 0.060 0.563 0.472- 9 2.54 25 2.54 49 2.54 113 2.54 18 2.54 106 2.54 10 2.54 114 2.54
112 2.54 24 2.54 16 2.54 120 2.54
18 0.185 0.688 0.533- 10 2.54 26 2.54 50 2.54 114 2.54 49 2.54 25 2.54 57 2.54 17 2.54
23 2.54 31 2.54 63 2.54 55 2.54
19 0.065 0.531 0.724- 11 1.48 110 1.84 14 2.06 115 2.22 46 2.29 118 2.38 22 2.77
20 0.185 0.688 0.288- 12 2.54 28 2.54 52 2.54 116 2.54 21 2.54 53 2.54 61 2.54 29 2.54
21 0.060 0.563 0.350- 13 2.54 29 2.54 53 2.54 117 2.54 24 2.54 112 2.54 16 2.54 120 2.54
20 2.54 116 2.54 12 2.54 108 2.54
22 0.241 0.697 0.680- 59 1.74 14 1.74 54 1.89 27 2.04 30 2.17 51 2.44 118 2.60 19 2.77
23 0.060 0.563 0.594- 118 2.28 31 2.54 15 2.54 10 2.54 106 2.54 114 2.54 18 2.54 119 2.54
55 2.54
24 0.185 0.688 0.411- 16 2.54 32 2.54 56 2.54 120 2.54 49 2.54 25 2.54 57 2.54 17 2.54
21 2.54 29 2.54 61 2.54 53 2.54
25 0.060 0.813 0.472- 1 2.54 17 2.54 57 2.54 121 2.54 18 2.54 114 2.54 26 2.54 122 2.54
120 2.54 24 2.54 32 2.54 128 2.54
26 0.185 0.938 0.533- 2 2.54 18 2.54 58 2.54 122 2.54 33 2.54 57 2.54 1 2.54 25 2.54
31 2.54 7 2.54 39 2.54 63 2.54
27 0.085 0.822 0.682- 118 2.00 22 2.04 30 2.18 54 2.26 3 2.46 31 2.59
28 0.185 0.938 0.288- 4 2.54 20 2.54 60 2.54 124 2.54 37 2.54 5 2.54 61 2.54 29 2.54
29 0.060 0.813 0.350- 5 2.54 21 2.54 61 2.54 125 2.54 24 2.54 120 2.54 32 2.54 128 2.54
20 2.54 124 2.54 28 2.54 116 2.54
30 0.234 0.852 0.630- 63 1.35 59 2.07 31 2.08 22 2.17 27 2.18 54 2.22 39 2.50
31 0.060 0.813 0.594- 30 2.08 23 2.54 7 2.54 63 2.54 127 2.54 26 2.54 114 2.54 122 2.54
18 2.54 27 2.59 118 2.59
32 0.185 0.938 0.411- 8 2.54 24 2.54 64 2.54 128 2.54 33 2.54 57 2.54 1 2.54 25 2.54
29 2.54 61 2.54 5 2.54 37 2.54
33 0.310 0.063 0.472- 1 2.54 41 2.54 57 2.54 65 2.54 2 2.54 26 2.54 58 2.54 34 2.54
8 2.54 40 2.54 64 2.54 32 2.54
34 0.435 0.188 0.533- 2 2.54 42 2.54 58 2.54 66 2.54 47 2.54 33 2.54 65 2.54 41 2.54
73 2.54 71 2.54 39 2.54 79 2.54
35 0.406 0.112 0.692- 67 0.97 38 1.38 75 1.98 62 2.04 6 2.77 54 2.78
36 0.435 0.188 0.288- 4 2.54 44 2.54 60 2.54 68 2.54 37 2.54 45 2.54 69 2.54 77 2.54
37 0.310 0.063 0.350- 5 2.54 45 2.54 61 2.54 69 2.54 8 2.54 32 2.54 64 2.54 40 2.54
60 2.54 36 2.54 28 2.54 4 2.54
38 0.493 0.196 0.714- 67 0.76 35 1.38 75 1.41 70 2.05
39 0.310 0.063 0.594- 6 2.29 30 2.50 47 2.54 7 2.54 71 2.54 63 2.54 26 2.54 58 2.54
2 2.54 34 2.54
40 0.435 0.188 0.411- 8 2.54 48 2.54 64 2.54 72 2.54 41 2.54 65 2.54 33 2.54 73 2.54
69 2.54 45 2.54 37 2.54 77 2.54
41 0.310 0.313 0.472- 9 2.54 33 2.54 49 2.54 73 2.54 34 2.54 42 2.54 10 2.54 2 2.54
8 2.54 48 2.54 16 2.54 40 2.54
42 0.435 0.438 0.533- 10 2.54 34 2.54 50 2.54 74 2.54 41 2.54 73 2.54 49 2.54 81 2.54
47 2.54 79 2.54 55 2.54 87 2.54
43 0.369 0.454 0.693- 51 1.09 14 1.56 46 1.68 75 2.25
44 0.435 0.438 0.288- 12 2.54 36 2.54 52 2.54 76 2.54 53 2.54 45 2.54 77 2.54 85 2.54
45 0.310 0.313 0.350- 13 2.54 37 2.54 53 2.54 77 2.54 40 2.54 48 2.54 16 2.54 8 2.54
44 2.54 36 2.54 4 2.54 12 2.54
46 0.252 0.405 0.730- 43 1.68 14 1.79 19 2.29 51 2.49
47 0.310 0.313 0.594- 6 1.11 15 2.54 39 2.54 79 2.54 55 2.54 2 2.54 10 2.54 34 2.54
42 2.54 51 2.68
48 0.435 0.438 0.411- 16 2.54 40 2.54 56 2.54 80 2.54 41 2.54 73 2.54 49 2.54 81 2.54
77 2.54 45 2.54 53 2.54 85 2.54
49 0.310 0.563 0.472- 17 2.54 41 2.54 57 2.54 81 2.54 42 2.54 50 2.54 18 2.54 10 2.54
16 2.54 56 2.54 24 2.54 48 2.54
50 0.435 0.688 0.533- 18 2.54 42 2.54 58 2.54 82 2.54 49 2.54 81 2.54 57 2.54 89 2.54
63 2.54 55 2.54 95 2.54 87 2.54
51 0.354 0.494 0.659- 43 1.09 14 1.47 55 2.08 22 2.44 46 2.49 59 2.56 6 2.59 75 2.65
47 2.68
52 0.435 0.688 0.288- 20 2.54 44 2.54 60 2.54 84 2.54 61 2.54 53 2.54 85 2.54 93 2.54
53 0.310 0.563 0.350- 21 2.54 45 2.54 61 2.54 85 2.54 48 2.54 56 2.54 24 2.54 16 2.54
52 2.54 44 2.54 12 2.54 20 2.54
54 0.296 0.863 0.702- 62 1.86 22 1.89 59 2.06 30 2.22 27 2.26 91 2.50 35 2.78
55 0.310 0.563 0.594- 51 2.08 87 2.54 63 2.54 47 2.54 50 2.54 42 2.54 23 2.54 18 2.54
10 2.54 59 2.68
56 0.435 0.688 0.411- 24 2.54 48 2.54 64 2.54 88 2.54 49 2.54 81 2.54 57 2.54 89 2.54
85 2.54 53 2.54 61 2.54 93 2.54
57 0.310 0.813 0.472- 25 2.54 33 2.54 49 2.54 89 2.54 26 2.54 50 2.54 58 2.54 18 2.54
56 2.54 32 2.54 64 2.54 24 2.54
58 0.435 0.938 0.533- 26 2.54 34 2.54 50 2.54 90 2.54 57 2.54 65 2.54 89 2.54 33 2.54
39 2.54 71 2.54 63 2.54 95 2.54
59 0.389 0.743 0.655- 22 1.74 91 1.86 83 1.87 54 2.06 30 2.07 63 2.09 62 2.26 51 2.56
95 2.60 55 2.68
60 0.435 0.938 0.288- 28 2.54 36 2.54 52 2.54 92 2.54 61 2.54 69 2.54 37 2.54 93 2.54
61 0.310 0.813 0.350- 29 2.54 37 2.54 53 2.54 93 2.54 32 2.54 56 2.54 64 2.54 24 2.54
20 2.54 60 2.54 52 2.54 28 2.54
62 0.468 0.921 0.692- 91 1.31 54 1.86 35 2.04 67 2.12 94 2.20 83 2.24 59 2.26
63 0.310 0.813 0.594- 30 1.35 59 2.09 55 2.54 95 2.54 31 2.54 39 2.54 50 2.54 18 2.54
58 2.54 26 2.54
64 0.435 0.938 0.411- 32 2.54 40 2.54 56 2.54 96 2.54 57 2.54 65 2.54 89 2.54 33 2.54
69 2.54 61 2.54 93 2.54 37 2.54
65 0.560 0.063 0.472- 33 2.54 73 2.54 89 2.54 97 2.54 34 2.54 58 2.54 90 2.54 66 2.54
40 2.54 72 2.54 96 2.54 64 2.54
66 0.685 0.188 0.533- 34 2.54 74 2.54 90 2.54 98 2.54 111 2.54 97 2.54 65 2.54 105 2.54
73 2.54 71 2.54 103 2.54 79 2.54
67 0.492 0.125 0.706- 38 0.76 35 0.97 75 1.80 70 1.96 62 2.12 94 2.61
68 0.685 0.188 0.288- 36 2.54 76 2.54 92 2.54 100 2.54 69 2.54 77 2.54 101 2.54 109 2.54
69 0.560 0.063 0.350- 37 2.54 77 2.54 93 2.54 101 2.54 40 2.54 64 2.54 96 2.54 72 2.54
92 2.54 68 2.54 60 2.54 36 2.54
70 0.685 0.139 0.706- 99 1.57 67 1.96 38 2.05 94 2.17 102 2.17 126 2.44 75 2.56 78 2.76
71 0.560 0.063 0.594- 94 2.30 39 2.54 103 2.54 66 2.54 90 2.54 34 2.54 58 2.54 79 2.54
95 2.54
72 0.685 0.188 0.411- 40 2.54 80 2.54 96 2.54 104 2.54 73 2.54 97 2.54 65 2.54 105 2.54
101 2.54 77 2.54 69 2.54 109 2.54
73 0.560 0.313 0.472- 41 2.54 65 2.54 81 2.54 105 2.54 66 2.54 74 2.54 42 2.54 34 2.54
40 2.54 80 2.54 48 2.54 72 2.54
74 0.685 0.438 0.533- 42 2.54 66 2.54 82 2.54 106 2.54 73 2.54 105 2.54 81 2.54 113 2.54
111 2.54 79 2.54 119 2.54 87 2.54
75 0.495 0.279 0.675- 38 1.41 67 1.80 35 1.98 43 2.25 79 2.49 70 2.56 6 2.57 51 2.65
76 0.685 0.438 0.288- 44 2.54 68 2.54 84 2.54 108 2.54 85 2.54 77 2.54 109 2.54 117 2.54
77 0.560 0.313 0.350- 45 2.54 69 2.54 85 2.54 109 2.54 72 2.54 80 2.54 48 2.54 40 2.54
76 2.54 68 2.54 36 2.54 44 2.54
78 0.802 0.353 0.665- 107 1.09 111 2.11 102 2.14 115 2.27 99 2.41 11 2.49 110 2.58 70 2.76
79 0.560 0.313 0.594- 75 2.49 87 2.54 47 2.54 111 2.54 42 2.54 74 2.54 71 2.54 34 2.54
66 2.54
80 0.685 0.438 0.411- 48 2.54 72 2.54 88 2.54 112 2.54 73 2.54 105 2.54 81 2.54 113 2.54
109 2.54 77 2.54 85 2.54 117 2.54
81 0.560 0.563 0.472- 49 2.54 73 2.54 89 2.54 113 2.54 74 2.54 82 2.54 50 2.54 42 2.54
48 2.54 88 2.54 56 2.54 80 2.54
82 0.685 0.688 0.533- 50 2.54 74 2.54 90 2.54 114 2.54 81 2.54 113 2.54 89 2.54 121 2.54
127 2.54 119 2.54 95 2.54 87 2.54
83 0.534 0.711 0.693- 91 1.02 59 1.87 62 2.24 123 2.46
84 0.685 0.688 0.288- 52 2.54 76 2.54 92 2.54 116 2.54 93 2.54 85 2.54 117 2.54 125 2.54
85 0.560 0.563 0.350- 53 2.54 77 2.54 93 2.54 117 2.54 80 2.54 88 2.54 56 2.54 48 2.54
84 2.54 76 2.54 44 2.54 52 2.54
86 0.759 0.820 0.653- 123 1.24 127 1.80 94 1.94 126 2.00 91 2.52 95 2.66
87 0.560 0.563 0.594- 95 2.54 55 2.54 119 2.54 79 2.54 50 2.54 82 2.54 42 2.54 74 2.54
88 0.685 0.688 0.411- 56 2.54 80 2.54 96 2.54 120 2.54 81 2.54 113 2.54 89 2.54 121 2.54
117 2.54 85 2.54 93 2.54 125 2.54
89 0.560 0.813 0.472- 57 2.54 65 2.54 81 2.54 121 2.54 58 2.54 82 2.54 90 2.54 50 2.54
88 2.54 64 2.54 96 2.54 56 2.54
90 0.685 0.938 0.533- 58 2.54 66 2.54 82 2.54 122 2.54 89 2.54 97 2.54 121 2.54 65 2.54
71 2.54 103 2.54 127 2.54 95 2.54
91 0.532 0.810 0.687- 83 1.02 62 1.31 59 1.86 94 2.26 123 2.28 54 2.50 86 2.52 95 2.74
92 0.685 0.938 0.288- 60 2.54 68 2.54 84 2.54 124 2.54 93 2.54 101 2.54 69 2.54 125 2.54
93 0.560 0.813 0.350- 61 2.54 69 2.54 85 2.54 125 2.54 64 2.54 88 2.54 96 2.54 56 2.54
52 2.54 92 2.54 84 2.54 60 2.54
94 0.654 0.977 0.659- 126 1.84 86 1.94 70 2.17 99 2.17 62 2.20 91 2.26 123 2.27 71 2.30
67 2.61 103 2.63 95 2.70
95 0.560 0.813 0.594- 87 2.54 63 2.54 127 2.54 50 2.54 82 2.54 71 2.54 58 2.54 90 2.54
59 2.60 86 2.66 94 2.70 91 2.74
96 0.685 0.938 0.411- 64 2.54 72 2.54 88 2.54 128 2.54 89 2.54 97 2.54 121 2.54 65 2.54
101 2.54 93 2.54 125 2.54 69 2.54
97 0.810 0.063 0.472- 1 2.54 65 2.54 105 2.54 121 2.54 98 2.54 66 2.54 90 2.54 122 2.54
96 2.54 72 2.54 104 2.54 128 2.54
98 0.935 0.188 0.533- 2 2.54 66 2.54 106 2.54 122 2.54 111 2.54 105 2.54 9 2.54 1 2.54
97 2.54 15 2.54 103 2.54 7 2.54
99 0.808 0.118 0.675- 126 1.28 70 1.57 102 1.75 94 2.17 78 2.41 103 2.43 3 2.59
100 0.935 0.188 0.288- 129 0.98 68 2.54 108 2.54 124 2.54 4 2.54 13 2.54 109 2.54 5 2.54
101 2.54
101 0.810 0.063 0.350- 5 2.54 69 2.54 109 2.54 125 2.54 104 2.54 72 2.54 96 2.54 128 2.54
68 2.54 124 2.54 100 2.54 92 2.54
102 0.880 0.223 0.715- 99 1.75 110 2.00 78 2.14 70 2.17 3 2.55 107 2.75 126 2.78
103 0.810 0.063 0.594- 126 2.11 99 2.43 111 2.54 71 2.54 7 2.54 127 2.54 90 2.54 122 2.54
98 2.54 66 2.54 94 2.63
104 0.935 0.188 0.411- 8 2.54 72 2.54 112 2.54 128 2.54 97 2.54 105 2.54 9 2.54 1 2.54
5 2.54 109 2.54 13 2.54 101 2.54
105 0.810 0.313 0.472- 9 2.54 73 2.54 97 2.54 113 2.54 66 2.54 98 2.54 106 2.54 74 2.54
104 2.54 72 2.54 112 2.54 80 2.54
106 0.935 0.438 0.533- 10 2.54 74 2.54 98 2.54 114 2.54 111 2.54 105 2.54 9 2.54 113 2.54
17 2.54 15 2.54 23 2.54 119 2.54
107 0.869 0.433 0.656- 78 1.09 11 1.71 115 1.97 111 2.27 119 2.34 110 2.48 118 2.63 102 2.75
108 0.935 0.438 0.288- 12 2.54 76 2.54 100 2.54 116 2.54 21 2.54 109 2.54 13 2.54 117 2.54
109 0.810 0.313 0.350- 13 2.54 77 2.54 101 2.54 117 2.54 72 2.54 104 2.54 112 2.54 80 2.54
76 2.54 108 2.54 100 2.54 68 2.54
110 0.945 0.399 0.736- 115 1.56 11 1.81 19 1.84 102 2.00 107 2.48 78 2.58
111 0.810 0.313 0.594- 78 2.11 107 2.27 15 2.54 103 2.54 98 2.54 79 2.54 119 2.54 106 2.54
66 2.54 74 2.54
112 0.935 0.438 0.411- 16 2.54 80 2.54 104 2.54 120 2.54 17 2.54 105 2.54 113 2.54 9 2.54
109 2.54 21 2.54 117 2.54 13 2.54
113 0.810 0.563 0.472- 17 2.54 81 2.54 105 2.54 121 2.54 74 2.54 106 2.54 114 2.54 82 2.54
112 2.54 80 2.54 120 2.54 88 2.54
114 0.935 0.688 0.533- 18 2.54 82 2.54 106 2.54 122 2.54 25 2.54 113 2.54 121 2.54 17 2.54
31 2.54 23 2.54 127 2.54 119 2.54
115 0.848 0.507 0.718- 110 1.56 107 1.97 11 2.06 19 2.22 78 2.27 118 2.72
116 0.935 0.688 0.288- 20 2.54 84 2.54 108 2.54 124 2.54 29 2.54 117 2.54 21 2.54 125 2.54
117 0.810 0.563 0.350- 21 2.54 85 2.54 109 2.54 125 2.54 80 2.54 112 2.54 120 2.54 88 2.54
84 2.54 116 2.54 108 2.54 76 2.54
118 0.994 0.659 0.661- 27 2.00 11 2.16 23 2.28 19 2.38 31 2.59 22 2.60 107 2.63 115 2.72
119 0.810 0.563 0.594- 107 2.34 87 2.54 127 2.54 111 2.54 82 2.54 74 2.54 23 2.54 114 2.54
106 2.54
120 0.935 0.688 0.411- 24 2.54 88 2.54 112 2.54 128 2.54 25 2.54 113 2.54 121 2.54 17 2.54
117 2.54 29 2.54 125 2.54 21 2.54
121 0.810 0.813 0.472- 25 2.54 89 2.54 97 2.54 113 2.54 82 2.54 90 2.54 114 2.54 122 2.54
88 2.54 120 2.54 96 2.54 128 2.54
122 0.935 0.938 0.533- 26 2.54 90 2.54 98 2.54 114 2.54 97 2.54 1 2.54 25 2.54 121 2.54
103 2.54 31 2.54 7 2.54 127 2.54
123 0.756 0.808 0.695- 86 1.24 94 2.27 91 2.28 126 2.31 83 2.46
124 0.935 0.938 0.288- 129 2.16 92 2.54 100 2.54 116 2.54 28 2.54 101 2.54 5 2.54 125 2.54
29 2.54
125 0.810 0.813 0.350- 29 2.54 93 2.54 101 2.54 117 2.54 88 2.54 96 2.54 120 2.54 128 2.54
92 2.54 84 2.54 124 2.54 116 2.54
126 0.833 0.000 0.662- 99 1.28 94 1.84 86 2.00 103 2.11 123 2.31 70 2.44 3 2.44 127 2.76
102 2.78
127 0.810 0.813 0.594- 86 1.80 119 2.54 95 2.54 31 2.54 103 2.54 82 2.54 114 2.54 90 2.54
122 2.54 126 2.76
128 0.935 0.938 0.411- 32 2.54 96 2.54 104 2.54 120 2.54 97 2.54 1 2.54 25 2.54 121 2.54
29 2.54 5 2.54 101 2.54 125 2.54
129 0.896 0.135 0.264- 100 0.98 124 2.16
130 0.147 0.281 0.798-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.1580000000
C/A-ratio = 2.8908840323
Lattice vectors:
A1 = ( 10.1580000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1580000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 29.3656000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 3030.0884
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
position of ions in fractional coordinates (direct lattice)
0.060213110 0.063476110 0.471965210
0.185213110 0.188476110 0.533114990
0.054426130 0.061956090 0.686979110
0.185213110 0.188476110 0.288431570
0.060213110 0.063476110 0.349660850
0.283669990 0.266702470 0.627095710
0.060213110 0.063476110 0.594264790
0.185213110 0.188476110 0.410815410
0.060213110 0.313476110 0.471965210
0.185213110 0.438476110 0.533114990
0.017297380 0.457562700 0.683101920
0.185213110 0.438476110 0.288431570
0.060213110 0.313476110 0.349660850
0.235967010 0.526258200 0.685844910
0.060213110 0.313476110 0.594264790
0.185213110 0.438476110 0.410815410
0.060213110 0.563476110 0.471965210
0.185213110 0.688476110 0.533114990
0.065185580 0.530549810 0.723607040
0.185213110 0.688476110 0.288431570
0.060213110 0.563476110 0.349660850
0.240817750 0.696627490 0.680058440
0.060213110 0.563476110 0.594264790
0.185213110 0.688476110 0.410815410
0.060213110 0.813476110 0.471965210
0.185213110 0.938476110 0.533114990
0.084502030 0.822414440 0.681962170
0.185213110 0.938476110 0.288431570
0.060213110 0.813476110 0.349660850
0.233879320 0.852481100 0.629543830
0.060213110 0.813476110 0.594264790
0.185213110 0.938476110 0.410815410
0.310213110 0.063476110 0.471965210
0.435213110 0.188476110 0.533114990
0.406463430 0.111662450 0.691884540
0.435213110 0.188476110 0.288431570
0.310213110 0.063476110 0.349660850
0.492589720 0.196111220 0.713504440
0.310213110 0.063476110 0.594264790
0.435213110 0.188476110 0.410815410
0.310213110 0.313476110 0.471965210
0.435213110 0.438476110 0.533114990
0.369227870 0.453586100 0.693135200
0.435213110 0.438476110 0.288431570
0.310213110 0.313476110 0.349660850
0.251773050 0.404993220 0.729660440
0.310213050 0.313476080 0.594264760
0.435213110 0.438476110 0.410815410
0.310213110 0.563476110 0.471965210
0.435213110 0.688476110 0.533114990
0.353847570 0.493540250 0.659076670
0.435213110 0.688476110 0.288431570
0.310213110 0.563476110 0.349660850
0.296093940 0.862707800 0.701784610
0.310214430 0.563476150 0.594265430
0.435213110 0.688476110 0.410815410
0.310213110 0.813476110 0.471965210
0.435213110 0.938476110 0.533114990
0.388908750 0.743322210 0.655199570
0.435213110 0.938476110 0.288431570
0.310213110 0.813476110 0.349660850
0.467775280 0.920933400 0.692431740
0.310213170 0.813476050 0.594264810
0.435213110 0.938476110 0.410815410
0.560213110 0.063476110 0.471965210
0.685213110 0.188476110 0.533114990
0.491916600 0.124971280 0.705856260
0.685213110 0.188476110 0.288431570
0.560213110 0.063476110 0.349660850
0.684588800 0.139323510 0.706113840
0.560213110 0.063476110 0.594264790
0.685213110 0.188476110 0.410815410
0.560213110 0.313476110 0.471965210
0.685213110 0.438476110 0.533114990
0.494952510 0.278505010 0.675034900
0.685213110 0.438476110 0.288431570
0.560213110 0.313476110 0.349660850
0.801802570 0.353001840 0.664708100
0.560213100 0.313477410 0.594265390
0.685213110 0.438476110 0.410815410
0.560213110 0.563476110 0.471965210
0.685213110 0.688476110 0.533114990
0.534038770 0.710511290 0.692525590
0.685213110 0.688476110 0.288431570
0.560213110 0.563476110 0.349660850
0.759171660 0.819738390 0.652874690
0.560213090 0.563476210 0.594266220
0.685213110 0.688476110 0.410815410
0.560213110 0.813476110 0.471965210
0.685213110 0.938476110 0.533114990
0.532280820 0.809928550 0.687212340
0.685213110 0.938476110 0.288431570
0.560213110 0.813476110 0.349660850
0.653566680 0.977461510 0.659093320
0.560213100 0.813474780 0.594265450
0.685213110 0.938476110 0.410815410
0.810213110 0.063476110 0.471965210
0.935213110 0.188476110 0.533114990
0.808009720 0.118072520 0.674728500
0.935213110 0.188476110 0.288431570
0.810213110 0.063476110 0.349660850
0.879715030 0.222641320 0.715130180
0.810213110 0.063476110 0.594264790
0.935213110 0.188476110 0.410815410
0.810213110 0.313476110 0.471965210
0.935213110 0.438476110 0.533114990
0.869214100 0.432790570 0.656442510
0.935213110 0.438476110 0.288431570
0.810213110 0.313476110 0.349660850
0.945281130 0.398755230 0.735666960
0.810213180 0.313476070 0.594264750
0.935213110 0.438476110 0.410815410
0.810213110 0.563476110 0.471965210
0.935213110 0.688476110 0.533114990
0.848380180 0.507177210 0.718075740
0.935213110 0.688476110 0.288431570
0.810213110 0.563476110 0.349660850
0.994149140 0.658983490 0.660553170
0.810211800 0.563476160 0.594265420
0.935213110 0.688476110 0.410815410
0.810213110 0.813476110 0.471965210
0.935213110 0.938476110 0.533114990
0.755811550 0.808211510 0.694833770
0.935213110 0.938476110 0.288431570
0.810213110 0.813476110 0.349660850
0.833379960 0.000099980 0.662271770
0.810213050 0.813476050 0.594264810
0.935213110 0.938476110 0.410815410
0.895618940 0.135022080 0.264136900
0.147328610 0.281457090 0.797844170
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
----------------------------------------------------------------------------------------
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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.049222 0.000000 0.000000 1.000000
0.000000 0.049222 0.000000 1.000000
0.049222 0.049222 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 700
number of dos NEDOS = 301 number of ions NIONS = 130
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 360000
max r-space proj IRMAX = 2279 max aug-charges IRDMAX= 4885
dimension x,y,z NGX = 50 NGY = 50 NGZ = 144
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 288
support grid NGXF= 100 NGYF= 100 NGZF= 288
ions per type = 128 2
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.37, 16.30 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. 16.57 16.57 47.89*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.236E-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 = 58.93 14.00
Ionic Valenz
ZVAL = 9.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.75
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1162.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.31 157.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.189392 2.247625 19.247536 1.414654
Thomas-Fermi vector in A = 2.325501
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 119
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 : 3030.09
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04922229 0.00000000 0.00000000 0.250
0.00000000 0.04922229 0.00000000 0.250
0.04922229 0.04922229 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.06021311 0.06347611 0.47196521
0.18521311 0.18847611 0.53311499
0.05442613 0.06195609 0.68697911
0.18521311 0.18847611 0.28843157
0.06021311 0.06347611 0.34966085
0.28366999 0.26670247 0.62709571
0.06021311 0.06347611 0.59426479
0.18521311 0.18847611 0.41081541
0.06021311 0.31347611 0.47196521
0.18521311 0.43847611 0.53311499
0.01729738 0.45756270 0.68310192
0.18521311 0.43847611 0.28843157
0.06021311 0.31347611 0.34966085
0.23596701 0.52625820 0.68584491
0.06021311 0.31347611 0.59426479
0.18521311 0.43847611 0.41081541
0.06021311 0.56347611 0.47196521
0.18521311 0.68847611 0.53311499
0.06518558 0.53054981 0.72360704
0.18521311 0.68847611 0.28843157
0.06021311 0.56347611 0.34966085
0.24081775 0.69662749 0.68005844
0.06021311 0.56347611 0.59426479
0.18521311 0.68847611 0.41081541
0.06021311 0.81347611 0.47196521
0.18521311 0.93847611 0.53311499
0.08450203 0.82241444 0.68196217
0.18521311 0.93847611 0.28843157
0.06021311 0.81347611 0.34966085
0.23387932 0.85248110 0.62954383
0.06021311 0.81347611 0.59426479
0.18521311 0.93847611 0.41081541
0.31021311 0.06347611 0.47196521
0.43521311 0.18847611 0.53311499
0.40646343 0.11166245 0.69188454
0.43521311 0.18847611 0.28843157
0.31021311 0.06347611 0.34966085
0.49258972 0.19611122 0.71350444
0.31021311 0.06347611 0.59426479
0.43521311 0.18847611 0.41081541
0.31021311 0.31347611 0.47196521
0.43521311 0.43847611 0.53311499
0.36922787 0.45358610 0.69313520
0.43521311 0.43847611 0.28843157
0.31021311 0.31347611 0.34966085
0.25177305 0.40499322 0.72966044
0.31021305 0.31347608 0.59426476
0.43521311 0.43847611 0.41081541
0.31021311 0.56347611 0.47196521
0.43521311 0.68847611 0.53311499
0.35384757 0.49354025 0.65907667
0.43521311 0.68847611 0.28843157
0.31021311 0.56347611 0.34966085
0.29609394 0.86270780 0.70178461
0.31021443 0.56347615 0.59426543
0.43521311 0.68847611 0.41081541
0.31021311 0.81347611 0.47196521
0.43521311 0.93847611 0.53311499
0.38890875 0.74332221 0.65519957
0.43521311 0.93847611 0.28843157
0.31021311 0.81347611 0.34966085
0.46777528 0.92093340 0.69243174
0.31021317 0.81347605 0.59426481
0.43521311 0.93847611 0.41081541
0.56021311 0.06347611 0.47196521
0.68521311 0.18847611 0.53311499
0.49191660 0.12497128 0.70585626
0.68521311 0.18847611 0.28843157
0.56021311 0.06347611 0.34966085
0.68458880 0.13932351 0.70611384
0.56021311 0.06347611 0.59426479
0.68521311 0.18847611 0.41081541
0.56021311 0.31347611 0.47196521
0.68521311 0.43847611 0.53311499
0.49495251 0.27850501 0.67503490
0.68521311 0.43847611 0.28843157
0.56021311 0.31347611 0.34966085
0.80180257 0.35300184 0.66470810
0.56021310 0.31347741 0.59426539
0.68521311 0.43847611 0.41081541
0.56021311 0.56347611 0.47196521
0.68521311 0.68847611 0.53311499
0.53403877 0.71051129 0.69252559
0.68521311 0.68847611 0.28843157
0.56021311 0.56347611 0.34966085
0.75917166 0.81973839 0.65287469
0.56021309 0.56347621 0.59426622
0.68521311 0.68847611 0.41081541
0.56021311 0.81347611 0.47196521
0.68521311 0.93847611 0.53311499
0.53228082 0.80992855 0.68721234
0.68521311 0.93847611 0.28843157
0.56021311 0.81347611 0.34966085
0.65356668 0.97746151 0.65909332
0.56021310 0.81347478 0.59426545
0.68521311 0.93847611 0.41081541
0.81021311 0.06347611 0.47196521
0.93521311 0.18847611 0.53311499
0.80800972 0.11807252 0.67472850
0.93521311 0.18847611 0.28843157
0.81021311 0.06347611 0.34966085
0.87971503 0.22264132 0.71513018
0.81021311 0.06347611 0.59426479
0.93521311 0.18847611 0.41081541
0.81021311 0.31347611 0.47196521
0.93521311 0.43847611 0.53311499
0.86921410 0.43279057 0.65644251
0.93521311 0.43847611 0.28843157
0.81021311 0.31347611 0.34966085
0.94528113 0.39875523 0.73566696
0.81021318 0.31347607 0.59426475
0.93521311 0.43847611 0.41081541
0.81021311 0.56347611 0.47196521
0.93521311 0.68847611 0.53311499
0.84838018 0.50717721 0.71807574
0.93521311 0.68847611 0.28843157
0.81021311 0.56347611 0.34966085
0.99414914 0.65898349 0.66055317
0.81021180 0.56347616 0.59426542
0.93521311 0.68847611 0.41081541
0.81021311 0.81347611 0.47196521
0.93521311 0.93847611 0.53311499
0.75581155 0.80821151 0.69483377
0.93521311 0.93847611 0.28843157
0.81021311 0.81347611 0.34966085
0.83337996 0.00009998 0.66227177
0.81021305 0.81347605 0.59426481
0.93521311 0.93847611 0.41081541
0.89561894 0.13502208 0.26413690
0.14732861 0.28145709 0.79784417
position of ions in cartesian coordinates (Angst):
0.61164477 0.64479033 13.85954157
1.88139477 1.91454033 15.65524155
0.55286063 0.62934996 20.17355375
1.88139477 1.91454033 8.46996611
0.61164477 0.64479033 10.26800066
2.88151976 2.70916369 18.41504178
0.61164477 0.64479033 17.45094212
1.88139477 1.91454033 12.06384100
0.61164477 3.18429033 13.85954157
1.88139477 4.45404033 15.65524155
0.17570679 4.64792191 20.05969774
1.88139477 4.45404033 8.46996611
0.61164477 3.18429033 10.26800066
2.39695289 5.34573080 20.14024729
0.61164477 3.18429033 17.45094212
1.88139477 4.45404033 12.06384100
0.61164477 5.72379033 13.85954157
1.88139477 6.99354033 15.65524155
0.66215512 5.38932497 21.24915489
1.88139477 6.99354033 8.46996611
0.61164477 5.72379033 10.26800066
2.44622670 7.07634204 19.97032413
0.61164477 5.72379033 17.45094212
1.88139477 6.99354033 12.06384100
0.61164477 8.26329033 13.85954157
1.88139477 9.53304033 15.65524155
0.85837162 8.35408588 20.02622830
1.88139477 9.53304033 8.46996611
0.61164477 8.26329033 10.26800066
2.37574613 8.65950301 18.48693229
0.61164477 8.26329033 17.45094212
1.88139477 9.53304033 12.06384100
3.15114477 0.64479033 13.85954157
4.42089477 1.91454033 15.65524155
4.12885552 1.13426717 20.31760465
4.42089477 1.91454033 8.46996611
3.15114477 0.64479033 10.26800066
5.00372638 1.99209777 20.95248598
3.15114477 0.64479033 17.45094212
4.42089477 1.91454033 12.06384100
3.15114477 3.18429033 13.85954157
4.42089477 4.45404033 15.65524155
3.75061670 4.60752760 20.35433103
4.42089477 4.45404033 8.46996611
3.15114477 3.18429033 10.26800066
2.55751064 4.11392113 21.42691662
3.15114416 3.18429002 17.45094124
4.42089477 4.45404033 12.06384100
3.15114477 5.72379033 13.85954157
4.42089477 6.99354033 15.65524155
3.59438362 5.01338186 19.35418186
4.42089477 6.99354033 8.46996611
3.15114477 5.72379033 10.26800066
3.00772224 8.76338583 20.60832614
3.15115818 5.72379073 17.45096091
4.42089477 6.99354033 12.06384100
3.15114477 8.26329033 13.85954157
4.42089477 9.53304033 15.65524155
3.95053508 7.55066701 19.24032849
4.42089477 9.53304033 8.46996611
3.15114477 8.26329033 10.26800066
4.75166129 9.35484148 20.33367350
3.15114538 8.26328972 17.45094270
4.42089477 9.53304033 12.06384100
5.69064477 0.64479033 13.85954157
6.96039477 1.91454033 15.65524155
4.99688882 1.26945826 20.72789259
6.96039477 1.91454033 8.46996611
5.69064477 0.64479033 10.26800066
6.95405303 1.41524821 20.73545658
5.69064477 0.64479033 17.45094212
6.96039477 1.91454033 12.06384100
5.69064477 3.18429033 13.85954157
6.96039477 4.45404033 15.65524155
5.02772760 2.82905389 19.82280486
6.96039477 4.45404033 8.46996611
5.69064477 3.18429033 10.26800066
8.14471051 3.58579269 19.51955218
5.69064467 3.18430353 17.45095974
6.96039477 4.45404033 12.06384100
5.69064477 5.72379033 13.85954157
6.96039477 6.99354033 15.65524155
5.42476583 7.21737368 20.33642947
6.96039477 6.99354033 8.46996611
5.69064477 5.72379033 10.26800066
7.71166572 8.32690257 19.17205700
5.69064457 5.72379134 17.45098411
6.96039477 6.99354033 12.06384100
5.69064477 8.26329033 13.85954157
6.96039477 9.53304033 15.65524155
5.40690857 8.22725421 20.18040269
6.96039477 9.53304033 8.46996611
5.69064477 8.26329033 10.26800066
6.63893034 9.92905402 19.35467080
5.69064467 8.26327682 17.45096150
6.96039477 9.53304033 12.06384100
8.23014477 0.64479033 13.85954157
9.49989477 1.91454033 15.65524155
8.20776274 1.19938066 19.81380724
9.49989477 1.91454033 8.46996611
8.23014477 0.64479033 10.26800066
8.93614527 2.26159053 21.00022681
8.23014477 0.64479033 17.45094212
9.49989477 1.91454033 12.06384100
8.23014477 3.18429033 13.85954157
9.49989477 4.45404033 15.65524155
8.82947683 4.39628661 19.27682817
9.49989477 4.45404033 8.46996611
8.23014477 3.18429033 10.26800066
9.60216572 4.05055563 21.60330168
8.23014548 3.18428992 17.45094094
9.49989477 4.45404033 12.06384100
8.23014477 5.72379033 13.85954157
9.49989477 6.99354033 15.65524155
8.61784587 5.15190610 21.08672495
9.49989477 6.99354033 8.46996611
8.23014477 5.72379033 10.26800066
10.09856696 6.69395429 19.39754017
8.23013146 5.72379083 17.45096062
9.49989477 6.99354033 12.06384100
8.23014477 8.26329033 13.85954157
9.49989477 9.53304033 15.65524155
7.67753372 8.20981252 20.40421056
9.49989477 9.53304033 8.46996611
8.23014477 8.26329033 10.26800066
8.46547363 0.00101560 19.44800789
8.23014416 8.26328972 17.45094270
9.49989477 9.53304033 12.06384100
9.09769719 1.37155429 7.75653855
1.49656402 2.85904112 23.42917276
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 55115
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 54994
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 54994
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 54944
maximum and minimum number of plane-waves per node : 55115 54944
maximum number of plane-waves: 55115
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 47
IXMIN= -17 IYMIN= -17 IZMIN= -47
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 784880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28819. kBytes
fftplans : 25797. kBytes
grid : 54960. kBytes
one-center: 2021. kBytes
wavefun : 643283. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 95
(NGX =100 NGY =100 NGZ =288)
gives a total of 103455 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1162.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2160
Maximum index for augmentation-charges 1170 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
FEWALD: cpu time 0.0221: real time 0.0221
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.2899: real time 0.2898
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 29.4221: real time 29.4720
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 29.7691: real time 29.8189
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.9240746E+04 (-0.4511610E+05)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775108.27138604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2179.26409431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.00858550
eigenvalues EBANDS = 8579.60276086
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9240.74640492 eV
energy without entropy = 9240.75499042 energy(sigma->0) = 9240.74926675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 29.2397: real time 29.2907
DOS: cpu time 0.0023: real time 0.0023
--------------------------------------------
LOOP: cpu time 29.2424: real time 29.2934
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.9049684E+04 (-0.8764802E+04)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775108.27138604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2179.26409431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.02294423
eigenvalues EBANDS = -470.06733748
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 191.06194786 eV
energy without entropy = 191.08489208 energy(sigma->0) = 191.06959593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 30.1644: real time 30.2109
DOS: cpu time 0.0024: real time 0.0024
--------------------------------------------
LOOP: cpu time 30.1671: real time 30.2137
eigenvalue-minimisations : 5848
total energy-change (2. order) :-0.9996571E+03 (-0.9047592E+03)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775108.27138604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2179.26409431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.07777875
eigenvalues EBANDS = -1469.82514881
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808.59514051 eV
energy without entropy = -808.67291926 energy(sigma->0) = -808.62106676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 42.7277: real time 42.7741
DOS: cpu time 0.0022: real time 0.0022
--------------------------------------------
LOOP: cpu time 42.7303: real time 42.7766
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.1044929E+03 (-0.9592462E+02)
number of electron 1162.0000000 magnetization
augmentation part 1162.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775108.27138604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2179.26409431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.08179562
eigenvalues EBANDS = -1574.32210045
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -913.08807527 eV
energy without entropy = -913.16987089 energy(sigma->0) = -913.11534048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 43.4656: real time 43.5159
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.0135: real time 1.0205
MIXING: cpu time 0.0086: real time 0.0086
--------------------------------------------
LOOP: cpu time 44.4910: real time 44.5483
eigenvalue-minimisations : 9816
total energy-change (2. order) :-0.1020855E+02 (-0.9716621E+01)
number of electron 1162.0000235 magnetization
augmentation part 612.2988195 magnetization
Broyden mixing:
rms(total) = 0.39692E+02 rms(broyden)= 0.39692E+02
rms(prec ) = 0.41545E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775108.27138604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2179.26409431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.07647475
eigenvalues EBANDS = -1584.52532486
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.29662056 eV
energy without entropy = -923.37309530 energy(sigma->0) = -923.32211214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.2798: real time 0.2797
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 39.1564: real time 39.2049
DOS: cpu time 0.0021: real time 0.0021
CHARGE: cpu time 0.9055: real time 0.9112
MIXING: cpu time 0.0096: real time 0.0096
--------------------------------------------
LOOP: cpu time 40.4072: real time 40.4614
eigenvalue-minimisations : 8560
total energy-change (2. order) :-0.1364992E+05 (-0.1047552E+05)
number of electron 1162.0000284 magnetization
augmentation part 632.9230427 magnetization
Broyden mixing:
rms(total) = 0.16725E+03 rms(broyden)= 0.16725E+03
rms(prec ) = 0.18154E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0595
0.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773467.53689470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.00125651
PAW double counting = 158100.64691662 -164646.07017217
entropy T*S EENTRO = 0.02053628
eigenvalues EBANDS = -17035.65925800
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14573.22151861 eV
energy without entropy = -14573.24205489 energy(sigma->0) = -14573.22836404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2747: real time 0.2747
SETDIJ: cpu time 0.0538: real time 0.0537
EDDAV: cpu time 38.2445: real time 38.2947
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.9646: real time 0.9708
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 39.5509: real time 39.6073
eigenvalue-minimisations : 8264
total energy-change (2. order) : 0.7043171E+04 (-0.1509618E+04)
number of electron 1162.0000500 magnetization
augmentation part 674.6991140 magnetization
Broyden mixing:
rms(total) = 0.67417E+02 rms(broyden)= 0.67417E+02
rms(prec ) = 0.92400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2130
0.2876 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773008.45840426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2087.58399618
PAW double counting = 158433.05958791 -164994.35202238
entropy T*S EENTRO = -0.01852721
eigenvalues EBANDS = -10428.24095679
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7530.05022970 eV
energy without entropy = -7530.03170249 energy(sigma->0) = -7530.04405396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.2741: real time 0.2740
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 45.6920: real time 45.7405
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 0.9438: real time 0.9514
MIXING: cpu time 0.0106: real time 0.0106
--------------------------------------------
LOOP: cpu time 46.9772: real time 47.0332
eigenvalue-minimisations : 10520
total energy-change (2. order) : 0.5688451E+03 (-0.1599616E+05)
number of electron 1162.0000209 magnetization
augmentation part 596.4610781 magnetization
Broyden mixing:
rms(total) = 0.19395E+03 rms(broyden)= 0.19395E+03
rms(prec ) = 0.20956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1410
0.1851 0.1851 0.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774525.25853822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.18400792
PAW double counting = 147908.77062219 -154669.90125695
entropy T*S EENTRO = 0.00068904
eigenvalues EBANDS = -8145.37676969
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6961.20514887 eV
energy without entropy = -6961.20583790 energy(sigma->0) = -6961.20537854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.2738: real time 0.2738
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 37.2644: real time 37.3124
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.9690: real time 0.9756
MIXING: cpu time 0.0113: real time 0.0112
--------------------------------------------
LOOP: cpu time 38.5746: real time 38.6291
eigenvalue-minimisations : 8008
total energy-change (2. order) :-0.3484144E+04 (-0.2099344E+04)
number of electron 1161.9999872 magnetization
augmentation part 512.2410546 magnetization
Broyden mixing:
rms(total) = 0.12127E+03 rms(broyden)= 0.12127E+03
rms(prec ) = 0.15171E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1248
0.0863 0.2114 0.1510 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -775030.10670824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.85982816
PAW double counting = 145445.56318666 -152122.54935340
entropy T*S EENTRO = 0.04581665
eigenvalues EBANDS = -11214.53764803
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10445.34878135 eV
energy without entropy = -10445.39459800 energy(sigma->0) = -10445.36405357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2787: real time 0.2787
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 37.5305: real time 37.5815
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 0.9834: real time 0.9902
MIXING: cpu time 0.0120: real time 0.0120
--------------------------------------------
LOOP: cpu time 38.8606: real time 38.9183
eigenvalue-minimisations : 8100
total energy-change (2. order) : 0.9072239E+04 (-0.2226778E+04)
number of electron 1162.0001010 magnetization
augmentation part 705.4226567 magnetization
Broyden mixing:
rms(total) = 0.52597E+02 rms(broyden)= 0.52597E+02
rms(prec ) = 0.61717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1781
0.1185 0.2750 0.2750 0.1111 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -771639.79851404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2064.22325269
PAW double counting = 150341.01502009 -156842.47012850
entropy T*S EENTRO = -0.00402975
eigenvalues EBANDS = -5676.45160084
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.10990351 eV
energy without entropy = -1373.10587375 energy(sigma->0) = -1373.10856026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.2786: real time 0.2785
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 38.1699: real time 38.2201
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.0069: real time 1.0138
MIXING: cpu time 0.0124: real time 0.0123
--------------------------------------------
LOOP: cpu time 39.5233: real time 39.5803
eigenvalue-minimisations : 8248
total energy-change (2. order) : 0.1653864E+03 (-0.1656361E+04)
number of electron 1162.0000012 magnetization
augmentation part 684.3820763 magnetization
Broyden mixing:
rms(total) = 0.59436E+02 rms(broyden)= 0.59436E+02
rms(prec ) = 0.62952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2215
0.6227 0.1226 0.2227 0.1178 0.1178 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773696.23282079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.16597680
PAW double counting = 162454.65669711 -169323.93560894
entropy T*S EENTRO = 0.00159225
eigenvalues EBANDS = -3117.75541506
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1207.72348177 eV
energy without entropy = -1207.72507402 energy(sigma->0) = -1207.72401252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.2812: real time 0.2811
SETDIJ: cpu time 0.0525: real time 0.0524
EDDAV: cpu time 40.3424: real time 40.3939
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 1.0010: real time 1.0087
MIXING: cpu time 0.0133: real time 0.0133
--------------------------------------------
LOOP: cpu time 41.6931: real time 41.7523
eigenvalue-minimisations : 8896
total energy-change (2. order) :-0.2576328E+03 (-0.1107991E+04)
number of electron 1162.0000240 magnetization
augmentation part 678.0788615 magnetization
Broyden mixing:
rms(total) = 0.34936E+02 rms(broyden)= 0.34936E+02
rms(prec ) = 0.43329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2541
0.8607 0.1233 0.2154 0.2154 0.1114 0.1114 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773054.85683012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2119.51138912
PAW double counting = 183179.95508863 -190481.03171695
entropy T*S EENTRO = 0.00225454
eigenvalues EBANDS = -3609.31256543
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1465.35628336 eV
energy without entropy = -1465.35853790 energy(sigma->0) = -1465.35703488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.2749: real time 0.2748
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 43.7488: real time 43.7999
DOS: cpu time 0.0022: real time 0.0022
CHARGE: cpu time 1.0050: real time 1.0110
MIXING: cpu time 0.0137: real time 0.0137
--------------------------------------------
LOOP: cpu time 45.0981: real time 45.1550
eigenvalue-minimisations : 9948
total energy-change (2. order) : 0.4485601E+03 (-0.8941106E+03)
number of electron 1162.0000149 magnetization
augmentation part 650.7125582 magnetization
Broyden mixing:
rms(total) = 0.34650E+02 rms(broyden)= 0.34649E+02
rms(prec ) = 0.40062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
1.2941 0.1234 0.2673 0.2673 0.1123 0.1123 0.1381 0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -776223.43505433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2130.27424037
PAW double counting = 198924.87044124 -206439.02934771
entropy T*S EENTRO = -0.03379696
eigenvalues EBANDS = 210.18128551
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1016.79613504 eV
energy without entropy = -1016.76233807 energy(sigma->0) = -1016.78486938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.2764: real time 0.2763
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 42.7899: real time 42.8413
DOS: cpu time 0.0028: real time 0.0028
CHARGE: cpu time 1.0013: real time 1.0077
MIXING: cpu time 0.0147: real time 0.0148
--------------------------------------------
LOOP: cpu time 44.1388: real time 44.1965
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.1057390E+03 (-0.8042596E+03)
number of electron 1162.0000633 magnetization
augmentation part 660.1599097 magnetization
Broyden mixing:
rms(total) = 0.26752E+02 rms(broyden)= 0.26751E+02
rms(prec ) = 0.31310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3124
1.4716 0.1234 0.2815 0.2815 0.1127 0.1127 0.1648 0.1648 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773600.34547697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2126.16875931
PAW double counting = 225651.22634105 -233282.11473360
entropy T*S EENTRO = -0.00145563
eigenvalues EBANDS = -2397.84466566
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1122.53513466 eV
energy without entropy = -1122.53367903 energy(sigma->0) = -1122.53464945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.2747: real time 0.2746
SETDIJ: cpu time 0.0529: real time 0.0528
EDDAV: cpu time 41.4261: real time 41.4788
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0064: real time 1.0122
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 42.7791: real time 42.8375
eigenvalue-minimisations : 9240
total energy-change (2. order) : 0.4622701E+03 (-0.2671041E+03)
number of electron 1162.0001009 magnetization
augmentation part 650.2377178 magnetization
Broyden mixing:
rms(total) = 0.20142E+02 rms(broyden)= 0.20142E+02
rms(prec ) = 0.21660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2937
1.4036 0.1234 0.3073 0.3073 0.1707 0.1707 0.1127 0.1127 0.1287 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774651.98056199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2120.75702564
PAW double counting = 246756.73180503 -254384.93456955
entropy T*S EENTRO = 0.01776013
eigenvalues EBANDS = -881.23255889
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -660.26500279 eV
energy without entropy = -660.28276292 energy(sigma->0) = -660.27092284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.2770: real time 0.2770
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 43.0300: real time 43.0826
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0067: real time 1.0125
MIXING: cpu time 0.0174: real time 0.0174
--------------------------------------------
LOOP: cpu time 44.3877: real time 44.4461
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.5018754E+02 (-0.1299777E+03)
number of electron 1162.0000333 magnetization
augmentation part 660.2726578 magnetization
Broyden mixing:
rms(total) = 0.17691E+02 rms(broyden)= 0.17690E+02
rms(prec ) = 0.21363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
1.2640 0.4145 0.4145 0.1234 0.1812 0.1812 0.1691 0.1122 0.1122 0.1131
0.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773779.42856946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2114.23346710
PAW double counting = 249239.41119959 -256781.04247772
entropy T*S EENTRO = -0.04663307
eigenvalues EBANDS = -1783.58054223
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -610.07745894 eV
energy without entropy = -610.03082587 energy(sigma->0) = -610.06191458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.2750: real time 0.2749
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 45.0934: real time 45.1440
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0096: real time 1.0164
MIXING: cpu time 0.0178: real time 0.0178
--------------------------------------------
LOOP: cpu time 46.4523: real time 46.5095
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.6942008E+02 (-0.7848013E+02)
number of electron 1162.0000390 magnetization
augmentation part 658.1705333 magnetization
Broyden mixing:
rms(total) = 0.20112E+02 rms(broyden)= 0.20112E+02
rms(prec ) = 0.21863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2854
1.0776 0.5747 0.5747 0.1234 0.1884 0.1884 0.1125 0.1125 0.1702 0.1145
0.1145 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774169.30918210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2107.72773285
PAW double counting = 247853.77025932 -255301.61568529
entropy T*S EENTRO = 0.03926726
eigenvalues EBANDS = -1550.48602599
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -679.49753710 eV
energy without entropy = -679.53680436 energy(sigma->0) = -679.51062619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.2799: real time 0.2798
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 45.4852: real time 45.5363
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.0075: real time 1.0139
MIXING: cpu time 0.0186: real time 0.0186
--------------------------------------------
LOOP: cpu time 46.8486: real time 46.9059
eigenvalue-minimisations : 10400
total energy-change (2. order) : 0.4816084E+02 (-0.4083449E+02)
number of electron 1162.0000550 magnetization
augmentation part 660.8553252 magnetization
Broyden mixing:
rms(total) = 0.20342E+02 rms(broyden)= 0.20342E+02
rms(prec ) = 0.21828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2927
1.0973 0.6782 0.6782 0.1234 0.2200 0.2200 0.1130 0.1130 0.1404 0.1404
0.1131 0.0840 0.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774167.00688877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2103.37086321
PAW double counting = 247165.77374060 -254525.19514189
entropy T*S EENTRO = 0.01593327
eigenvalues EBANDS = -1588.67130467
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631.33670141 eV
energy without entropy = -631.35263467 energy(sigma->0) = -631.34201249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.2779: real time 0.2779
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 44.6865: real time 44.7417
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0116: real time 1.0183
MIXING: cpu time 0.0198: real time 0.0198
--------------------------------------------
LOOP: cpu time 46.0528: real time 46.1147
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.2530010E+02 (-0.2922312E+02)
number of electron 1162.0002198 magnetization
augmentation part 661.9099670 magnetization
Broyden mixing:
rms(total) = 0.17353E+02 rms(broyden)= 0.17353E+02
rms(prec ) = 0.19029E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
1.1672 0.7516 0.7516 0.1234 0.2430 0.2430 0.1516 0.1516 0.1126 0.1126
0.1229 0.0917 0.0917 0.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774114.62309225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.87249802
PAW double counting = 248209.65897654 -255517.06892716
entropy T*S EENTRO = 0.00147830
eigenvalues EBANDS = -1664.25362689
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.03659661 eV
energy without entropy = -606.03807490 energy(sigma->0) = -606.03708937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.2776: real time 0.2775
SETDIJ: cpu time 0.0527: real time 0.0527
EDDAV: cpu time 43.9960: real time 44.0464
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0073: real time 1.0132
MIXING: cpu time 0.0208: real time 0.0209
--------------------------------------------
LOOP: cpu time 45.3578: real time 45.4141
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.2493273E+02 (-0.1673181E+02)
number of electron 1162.0000357 magnetization
augmentation part 664.6626730 magnetization
Broyden mixing:
rms(total) = 0.14458E+02 rms(broyden)= 0.14458E+02
rms(prec ) = 0.15273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3020
1.2504 0.8196 0.8196 0.1234 0.2560 0.2560 0.1578 0.1578 0.1124 0.1124
0.1304 0.0929 0.0929 0.0740 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774062.19884266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.32827817
PAW double counting = 251320.37388418 -258602.80815185
entropy T*S EENTRO = 0.02128015
eigenvalues EBANDS = -1716.19641545
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -581.10387061 eV
energy without entropy = -581.12515076 energy(sigma->0) = -581.11096400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.2799: real time 0.2798
SETDIJ: cpu time 0.0537: real time 0.0537
EDDAV: cpu time 42.8219: real time 42.8713
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0105: real time 1.0168
MIXING: cpu time 0.0221: real time 0.0221
--------------------------------------------
LOOP: cpu time 44.1917: real time 44.2473
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.2068928E+02 (-0.8144381E+01)
number of electron 1162.0000946 magnetization
augmentation part 666.2726336 magnetization
Broyden mixing:
rms(total) = 0.12187E+02 rms(broyden)= 0.12187E+02
rms(prec ) = 0.13543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2879
1.2503 0.8385 0.8385 0.1234 0.2576 0.2576 0.1580 0.1580 0.1123 0.1123
0.1292 0.0929 0.0929 0.0743 0.0743 0.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774072.54025514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.33115088
PAW double counting = 256123.38696164 -263383.74082112
entropy T*S EENTRO = -0.01059924
eigenvalues EBANDS = -1707.21712005
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.41458619 eV
energy without entropy = -560.40398695 energy(sigma->0) = -560.41105311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.2798: real time 0.2797
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 37.4409: real time 37.4919
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0089: real time 1.0155
MIXING: cpu time 0.0231: real time 0.0231
--------------------------------------------
LOOP: cpu time 38.8096: real time 38.8671
eigenvalue-minimisations : 8024
total energy-change (2. order) : 0.1237948E+02 (-0.2027764E+01)
number of electron 1162.0000759 magnetization
augmentation part 665.0874215 magnetization
Broyden mixing:
rms(total) = 0.11033E+02 rms(broyden)= 0.11033E+02
rms(prec ) = 0.12111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2804
1.2341 0.8666 0.8666 0.1234 0.2591 0.2591 0.1562 0.1562 0.1122 0.1122
0.1257 0.0868 0.0868 0.0928 0.0928 0.0679 0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774073.09828586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.92717865
PAW double counting = 257331.80061283 -264577.39784052
entropy T*S EENTRO = 0.05632626
eigenvalues EBANDS = -1708.69919436
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -548.03510616 eV
energy without entropy = -548.09143242 energy(sigma->0) = -548.05388158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.2794: real time 0.2793
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 41.8742: real time 41.9276
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0118: real time 1.0189
MIXING: cpu time 0.0241: real time 0.0241
--------------------------------------------
LOOP: cpu time 43.2461: real time 43.3065
eigenvalue-minimisations : 9328
total energy-change (2. order) :-0.1199191E+01 (-0.7565777E+00)
number of electron 1162.0000368 magnetization
augmentation part 665.2016884 magnetization
Broyden mixing:
rms(total) = 0.11356E+02 rms(broyden)= 0.11356E+02
rms(prec ) = 0.12426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3045
1.1135 1.0678 1.0678 0.1234 0.2881 0.2881 0.2473 0.2473 0.1526 0.1526
0.1126 0.1126 0.1228 0.0940 0.0940 0.0814 0.0677 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -774078.29098131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.52682593
PAW double counting = 257864.56964878 -265092.90204066
entropy T*S EENTRO = 0.03502848
eigenvalues EBANDS = -1721.54887512
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -549.23429705 eV
energy without entropy = -549.26932553 energy(sigma->0) = -549.24597321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.2796: real time 0.2796
SETDIJ: cpu time 0.0529: real time 0.0528
EDDAV: cpu time 44.5602: real time 44.6092
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0070: real time 1.0130
MIXING: cpu time 0.0252: real time 0.0252
--------------------------------------------
LOOP: cpu time 45.9289: real time 45.9838
eigenvalue-minimisations : 10128
total energy-change (2. order) :-0.5058198E+02 (-0.5986755E+01)
number of electron 1162.0000735 magnetization
augmentation part 672.4877865 magnetization
Broyden mixing:
rms(total) = 0.14512E+02 rms(broyden)= 0.14511E+02
rms(prec ) = 0.15976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
1.3153 1.3153 0.9977 0.4190 0.4190 0.1234 0.2370 0.2370 0.1560 0.1560
0.1126 0.1126 0.1241 0.1079 0.0863 0.0863 0.0706 0.0668 0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773966.71894291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.97204624
PAW double counting = 258767.58846435 -265901.10921665
entropy T*S EENTRO = -0.06194061
eigenvalues EBANDS = -1975.86278285
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -599.81627558 eV
energy without entropy = -599.75433497 energy(sigma->0) = -599.79562871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.2797: real time 0.2796
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.5355: real time 43.5859
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0085: real time 1.0146
MIXING: cpu time 0.0269: real time 0.0269
--------------------------------------------
LOOP: cpu time 44.9070: real time 44.9634
eigenvalue-minimisations : 9824
total energy-change (2. order) :-0.4795042E+01 (-0.9293250E+01)
number of electron 1162.0003417 magnetization
augmentation part 678.8668687 magnetization
Broyden mixing:
rms(total) = 0.13872E+02 rms(broyden)= 0.13872E+02
rms(prec ) = 0.14849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3360
1.4751 1.4751 0.9491 0.4940 0.4940 0.1234 0.2395 0.2395 0.1593 0.1593
0.1126 0.1126 0.1295 0.1119 0.0945 0.0945 0.0748 0.0671 0.0671 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773698.78564845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.58171840
PAW double counting = 260957.53965752 -267976.40728522
entropy T*S EENTRO = -0.02677127
eigenvalues EBANDS = -2358.88908507
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -604.61131725 eV
energy without entropy = -604.58454598 energy(sigma->0) = -604.60239349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.2813: real time 0.2813
SETDIJ: cpu time 0.0529: real time 0.0528
EDDAV: cpu time 44.7688: real time 44.8189
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0126: real time 1.0195
MIXING: cpu time 0.0285: real time 0.0285
--------------------------------------------
LOOP: cpu time 46.1476: real time 46.2044
eigenvalue-minimisations : 10208
total energy-change (2. order) : 0.2036982E+02 (-0.9711683E+01)
number of electron 1161.9998263 magnetization
augmentation part 683.5227587 magnetization
Broyden mixing:
rms(total) = 0.11608E+02 rms(broyden)= 0.11608E+02
rms(prec ) = 0.12648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3412
1.5790 1.5790 0.9653 0.5413 0.5413 0.1234 0.2441 0.2441 0.1638 0.1638
0.1126 0.1126 0.1420 0.1076 0.1076 0.1023 0.0765 0.0765 0.0714 0.0647
0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773550.12646249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.42254254
PAW double counting = 264560.53653185 -271512.62116762
entropy T*S EENTRO = -0.03079883
eigenvalues EBANDS = -2551.79823522
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -584.24149292 eV
energy without entropy = -584.21069409 energy(sigma->0) = -584.23122664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.2812: real time 0.2811
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 45.4390: real time 45.4872
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0085: real time 1.0145
MIXING: cpu time 0.0293: real time 0.0293
--------------------------------------------
LOOP: cpu time 46.8148: real time 46.8689
eigenvalue-minimisations : 10408
total energy-change (2. order) : 0.9651100E+01 (-0.7120745E+01)
number of electron 1162.0004970 magnetization
augmentation part 685.9237027 magnetization
Broyden mixing:
rms(total) = 0.10897E+02 rms(broyden)= 0.10897E+02
rms(prec ) = 0.12154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3440
1.6883 1.6883 0.9142 0.5936 0.5936 0.1234 0.2450 0.2450 0.1705 0.1705
0.1126 0.1126 0.1447 0.1232 0.1232 0.1017 0.0853 0.0853 0.0700 0.0647
0.0647 0.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773477.19855699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.13855656
PAW double counting = 270561.69411555 -277473.27216787
entropy T*S EENTRO = -0.08007229
eigenvalues EBANDS = -2655.24836436
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -574.59039257 eV
energy without entropy = -574.51032028 energy(sigma->0) = -574.56370181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.2819: real time 0.2818
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 45.1587: real time 45.2047
DOS: cpu time 0.0029: real time 0.0029
CHARGE: cpu time 1.0122: real time 1.0194
MIXING: cpu time 0.0311: real time 0.0310
--------------------------------------------
LOOP: cpu time 46.5405: real time 46.5936
eigenvalue-minimisations : 10320
total energy-change (2. order) : 0.7523483E+01 (-0.5748531E+01)
number of electron 1162.0007748 magnetization
augmentation part 685.8977685 magnetization
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02
rms(prec ) = 0.11409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3509
1.8444 1.8444 0.7922 0.6605 0.6605 0.1234 0.2519 0.2519 0.1965 0.1965
0.1471 0.1471 0.1126 0.1126 0.1256 0.1027 0.0919 0.0919 0.0698 0.0698
0.0691 0.0598 0.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773514.38192508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.07531010
PAW double counting = 275664.13011245 -282550.23066918
entropy T*S EENTRO = -0.06285269
eigenvalues EBANDS = -2636.97298157
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567.06690913 eV
energy without entropy = -567.00405644 energy(sigma->0) = -567.04595823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.2814: real time 0.2813
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.9725: real time 44.0222
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0110: real time 1.0173
MIXING: cpu time 0.0325: real time 0.0325
--------------------------------------------
LOOP: cpu time 45.3541: real time 45.4100
eigenvalue-minimisations : 9960
total energy-change (2. order) :-0.3520454E+01 (-0.4836598E+01)
number of electron 1161.9984047 magnetization
augmentation part 685.1970049 magnetization
Broyden mixing:
rms(total) = 0.10678E+02 rms(broyden)= 0.10677E+02
rms(prec ) = 0.12219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3535
1.9859 1.9859 0.7099 0.7099 0.6651 0.1234 0.2753 0.2753 0.2120 0.2120
0.1519 0.1519 0.1126 0.1126 0.1185 0.0994 0.0958 0.0958 0.0778 0.0778
0.0695 0.0644 0.0476 0.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773563.10721216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.53177557
PAW double counting = 282048.36095478 -288906.01602420
entropy T*S EENTRO = -0.11107661
eigenvalues EBANDS = -2621.62187730
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.58736307 eV
energy without entropy = -570.47628646 energy(sigma->0) = -570.55033753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.2826: real time 0.2825
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 42.3047: real time 42.3522
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0082: real time 1.0144
MIXING: cpu time 0.0331: real time 0.0331
--------------------------------------------
LOOP: cpu time 43.6856: real time 43.7391
eigenvalue-minimisations : 9464
total energy-change (2. order) : 0.1747007E+02 (-0.3461144E+01)
number of electron 1161.9965954 magnetization
augmentation part 683.5007391 magnetization
Broyden mixing:
rms(total) = 0.84370E+01 rms(broyden)= 0.84365E+01
rms(prec ) = 0.96636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
2.1202 2.1202 0.7492 0.7492 0.5738 0.1234 0.3059 0.3059 0.2255 0.2255
0.1568 0.1568 0.1126 0.1126 0.1242 0.1095 0.1095 0.1013 0.0779 0.0779
0.0739 0.0671 0.0671 0.0474 0.0516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773554.30948969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.48095079
PAW double counting = 287691.16760379 -294520.10458809
entropy T*S EENTRO = -0.06619917
eigenvalues EBANDS = -2642.66166258
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.11728810 eV
energy without entropy = -553.05108893 energy(sigma->0) = -553.09522171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.2820: real time 0.2820
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 43.5328: real time 43.5808
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0117: real time 1.0189
MIXING: cpu time 0.0358: real time 0.0358
--------------------------------------------
LOOP: cpu time 44.9191: real time 44.9742
eigenvalue-minimisations : 9816
total energy-change (2. order) : 0.6066056E+00 (-0.3444808E+01)
number of electron 1161.9945283 magnetization
augmentation part 685.1929296 magnetization
Broyden mixing:
rms(total) = 0.89590E+01 rms(broyden)= 0.89587E+01
rms(prec ) = 0.10038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3631
2.2173 2.2173 0.7960 0.7960 0.5386 0.3595 0.3595 0.1234 0.2380 0.2380
0.1609 0.1609 0.1126 0.1126 0.1413 0.1141 0.1141 0.1041 0.0847 0.0847
0.0705 0.0687 0.0687 0.0623 0.0475 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773517.86072585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.31342717
PAW double counting = 292177.83348342 -298983.61646863
entropy T*S EENTRO = -0.09716423
eigenvalues EBANDS = -2702.45933121
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -552.51068248 eV
energy without entropy = -552.41351825 energy(sigma->0) = -552.47829441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.2830: real time 0.2829
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 44.1799: real time 44.2232
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0124: real time 1.0185
MIXING: cpu time 0.0374: real time 0.0374
--------------------------------------------
LOOP: cpu time 45.5693: real time 45.6186
eigenvalue-minimisations : 10016
total energy-change (2. order) :-0.6120030E+00 (-0.3375111E+01)
number of electron 1161.9960530 magnetization
augmentation part 685.2511732 magnetization
Broyden mixing:
rms(total) = 0.91194E+01 rms(broyden)= 0.91191E+01
rms(prec ) = 0.10333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3633
2.2410 2.2410 0.8440 0.8440 0.5623 0.4113 0.4113 0.1234 0.2380 0.2380
0.1615 0.1615 0.1126 0.1126 0.1459 0.1187 0.1187 0.1090 0.0892 0.0892
0.0725 0.0725 0.0683 0.0657 0.0474 0.0557 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773511.99906894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.45367062
PAW double counting = 296608.46823130 -303405.43232994
entropy T*S EENTRO = -0.08559925
eigenvalues EBANDS = -2718.90368613
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -553.12268548 eV
energy without entropy = -553.03708624 energy(sigma->0) = -553.09415240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.2840: real time 0.2840
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.5216: real time 43.5695
DOS: cpu time 0.0030: real time 0.0030
CHARGE: cpu time 1.0108: real time 1.0176
MIXING: cpu time 0.0389: real time 0.0389
--------------------------------------------
LOOP: cpu time 44.9119: real time 44.9664
eigenvalue-minimisations : 9824
total energy-change (2. order) : 0.5656150E+01 (-0.2494401E+01)
number of electron 1161.9918689 magnetization
augmentation part 684.8693085 magnetization
Broyden mixing:
rms(total) = 0.85163E+01 rms(broyden)= 0.85160E+01
rms(prec ) = 0.98152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3611
2.2127 2.2127 0.9023 0.9023 0.6058 0.4554 0.4554 0.1234 0.2378 0.2378
0.1640 0.1640 0.1430 0.1430 0.1126 0.1126 0.1275 0.1134 0.0905 0.0905
0.0779 0.0779 0.0678 0.0678 0.0602 0.0552 0.0477 0.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773490.19813469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.14949303
PAW double counting = 299989.65891731 -306791.21088015
entropy T*S EENTRO = -0.12313112
eigenvalues EBANDS = -2731.11889623
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -547.46653500 eV
energy without entropy = -547.34340388 energy(sigma->0) = -547.42549129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.2849: real time 0.2848
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 44.0170: real time 44.0610
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.0086: real time 1.0156
MIXING: cpu time 0.0399: real time 0.0399
--------------------------------------------
LOOP: cpu time 45.4075: real time 45.4584
eigenvalue-minimisations : 9976
total energy-change (2. order) : 0.6338152E+01 (-0.1814546E+01)
number of electron 1161.9933772 magnetization
augmentation part 683.5244217 magnetization
Broyden mixing:
rms(total) = 0.78705E+01 rms(broyden)= 0.78703E+01
rms(prec ) = 0.88888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3575
2.1798 2.1798 0.9586 0.9586 0.6372 0.4873 0.4873 0.1234 0.2370 0.2370
0.1797 0.1797 0.1513 0.1513 0.1126 0.1126 0.1260 0.1094 0.0921 0.0921
0.0836 0.0836 0.0687 0.0687 0.0625 0.0625 0.0506 0.0473 0.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773480.02716494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.52389914
PAW double counting = 302105.17644014 -308921.34023388
entropy T*S EENTRO = -0.23973818
eigenvalues EBANDS = -2720.59768182
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -541.12838268 eV
energy without entropy = -540.88864450 energy(sigma->0) = -541.04846995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.2850: real time 0.2849
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.2500: real time 43.2965
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0118: real time 1.0191
MIXING: cpu time 0.0424: real time 0.0424
--------------------------------------------
LOOP: cpu time 44.6458: real time 44.6995
eigenvalue-minimisations : 9744
total energy-change (2. order) : 0.5130098E+01 (-0.1360711E+01)
number of electron 1161.9916852 magnetization
augmentation part 681.4668100 magnetization
Broyden mixing:
rms(total) = 0.71279E+01 rms(broyden)= 0.71276E+01
rms(prec ) = 0.80493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3537
2.1292 2.1292 1.0182 1.0182 0.6791 0.5152 0.5152 0.1234 0.2314 0.2314
0.2086 0.2086 0.1531 0.1531 0.1126 0.1126 0.1223 0.1083 0.1013 0.1013
0.0827 0.0827 0.0696 0.0696 0.0680 0.0595 0.0595 0.0527 0.0474 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773500.66922897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.93377979
PAW double counting = 303560.84964390 -310392.24185403
entropy T*S EENTRO = -0.26684784
eigenvalues EBANDS = -2679.97987432
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -535.99828462 eV
energy without entropy = -535.73143678 energy(sigma->0) = -535.90933534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.2843: real time 0.2842
SETDIJ: cpu time 0.0531: real time 0.0530
EDDAV: cpu time 41.4417: real time 41.4893
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0097: real time 1.0164
MIXING: cpu time 0.0442: real time 0.0442
--------------------------------------------
LOOP: cpu time 42.8366: real time 42.8907
eigenvalue-minimisations : 9200
total energy-change (2. order) : 0.4224338E+01 (-0.8736617E+00)
number of electron 1161.9901128 magnetization
augmentation part 680.7977792 magnetization
Broyden mixing:
rms(total) = 0.64943E+01 rms(broyden)= 0.64942E+01
rms(prec ) = 0.75381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
2.0736 2.0736 1.0757 1.0757 0.7271 0.5380 0.5380 0.1234 0.2479 0.2479
0.2194 0.2194 0.1540 0.1540 0.1126 0.1126 0.1204 0.1107 0.1107 0.1112
0.0872 0.0872 0.0721 0.0721 0.0725 0.0667 0.0598 0.0556 0.0484 0.0484
0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773507.62789771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.38113125
PAW double counting = 304686.49540058 -311534.45190105
entropy T*S EENTRO = -0.26975633
eigenvalues EBANDS = -2652.67701992
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531.77394633 eV
energy without entropy = -531.50418999 energy(sigma->0) = -531.68402755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.2879: real time 0.2879
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 42.7232: real time 42.7719
DOS: cpu time 0.0038: real time 0.0038
CHARGE: cpu time 1.0069: real time 1.0126
MIXING: cpu time 0.0456: real time 0.0456
--------------------------------------------
LOOP: cpu time 44.1233: real time 44.1776
eigenvalue-minimisations : 9592
total energy-change (2. order) : 0.1672036E+01 (-0.6689861E+00)
number of electron 1161.9979704 magnetization
augmentation part 680.1427427 magnetization
Broyden mixing:
rms(total) = 0.62010E+01 rms(broyden)= 0.62009E+01
rms(prec ) = 0.70851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3512
2.0428 2.0428 1.1620 1.1620 0.7496 0.5719 0.5719 0.1234 0.2804 0.2804
0.2247 0.2247 0.1575 0.1575 0.1126 0.1126 0.1259 0.1173 0.1173 0.1134
0.0900 0.0900 0.0759 0.0759 0.0700 0.0700 0.0611 0.0611 0.0476 0.0509
0.0509 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773514.63888908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.89295194
PAW double counting = 305889.10149881 -312752.19954400
entropy T*S EENTRO = -0.26396058
eigenvalues EBANDS = -2629.37006413
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -530.10191019 eV
energy without entropy = -529.83794961 energy(sigma->0) = -530.01392333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.2833: real time 0.2833
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 39.9115: real time 39.9588
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0094: real time 1.0158
MIXING: cpu time 0.0492: real time 0.0492
--------------------------------------------
LOOP: cpu time 41.3109: real time 41.3645
eigenvalue-minimisations : 8744
total energy-change (2. order) : 0.2449934E+01 (-0.4708709E+00)
number of electron 1161.9983263 magnetization
augmentation part 678.8045410 magnetization
Broyden mixing:
rms(total) = 0.61054E+01 rms(broyden)= 0.61054E+01
rms(prec ) = 0.69502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3468
2.0510 2.0510 1.1925 1.1925 0.7363 0.5862 0.5862 0.1234 0.2920 0.2920
0.2272 0.2272 0.1595 0.1595 0.1126 0.1126 0.1285 0.1225 0.1225 0.1107
0.0920 0.0920 0.0794 0.0794 0.0721 0.0653 0.0653 0.0609 0.0559 0.0559
0.0475 0.0475 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773550.23571614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.61491767
PAW double counting = 307665.61880943 -314543.73229639
entropy T*S EENTRO = -0.21706525
eigenvalues EBANDS = -2577.07672203
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -527.65197587 eV
energy without entropy = -527.43491062 energy(sigma->0) = -527.57962079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.2838: real time 0.2837
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 40.7453: real time 40.7896
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0093: real time 1.0161
MIXING: cpu time 0.0506: real time 0.0506
--------------------------------------------
LOOP: cpu time 42.1461: real time 42.1971
eigenvalue-minimisations : 9024
total energy-change (2. order) : 0.1913035E+01 (-0.2970541E+00)
number of electron 1162.0003798 magnetization
augmentation part 677.9271585 magnetization
Broyden mixing:
rms(total) = 0.57499E+01 rms(broyden)= 0.57499E+01
rms(prec ) = 0.65520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
2.0592 2.0592 1.2502 1.2502 0.7152 0.6315 0.6315 0.3529 0.3529 0.1234
0.2363 0.2363 0.1553 0.1553 0.1584 0.1584 0.1126 0.1126 0.1324 0.1066
0.1009 0.1009 0.0833 0.0833 0.0751 0.0706 0.0706 0.0626 0.0588 0.0588
0.0497 0.0478 0.0467 0.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773556.95413218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.90646181
PAW double counting = 308367.53580257 -315249.44061167
entropy T*S EENTRO = -0.23770237
eigenvalues EBANDS = -2564.92485572
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.73894072 eV
energy without entropy = -525.50123835 energy(sigma->0) = -525.65970660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 0.2843: real time 0.2842
SETDIJ: cpu time 0.0536: real time 0.0536
EDDAV: cpu time 40.9860: real time 41.0364
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.0123: real time 1.0189
MIXING: cpu time 0.0527: real time 0.0526
--------------------------------------------
LOOP: cpu time 42.3931: real time 42.4500
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.9021128E+00 (-0.4090135E+00)
number of electron 1161.9999611 magnetization
augmentation part 676.9956458 magnetization
Broyden mixing:
rms(total) = 0.59635E+01 rms(broyden)= 0.59634E+01
rms(prec ) = 0.69187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.0649 2.0649 1.3400 1.3400 0.7219 0.7219 0.6897 0.4267 0.4267 0.1234
0.2332 0.2332 0.1813 0.1555 0.1555 0.1581 0.1126 0.1126 0.1363 0.1074
0.1038 0.1038 0.0852 0.0852 0.0738 0.0738 0.0724 0.0686 0.0613 0.0613
0.0543 0.0499 0.0476 0.0449 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773581.91323335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.49505772
PAW double counting = 309555.30892887 -316444.14307197
entropy T*S EENTRO = -0.24281683
eigenvalues EBANDS = -2534.52201483
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.64105354 eV
energy without entropy = -526.39823671 energy(sigma->0) = -526.56011460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 0.2846: real time 0.2846
SETDIJ: cpu time 0.0538: real time 0.0538
EDDAV: cpu time 40.7445: real time 40.7917
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.0075: real time 1.0137
MIXING: cpu time 0.0532: real time 0.0532
--------------------------------------------
LOOP: cpu time 42.1476: real time 42.2009
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.1409408E+01 (-0.4205412E+00)
number of electron 1161.9974109 magnetization
augmentation part 676.3368613 magnetization
Broyden mixing:
rms(total) = 0.58471E+01 rms(broyden)= 0.58471E+01
rms(prec ) = 0.65864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3562
2.0506 2.0506 1.3879 1.3879 0.7606 0.7606 0.7033 0.4417 0.4417 0.1234
0.2329 0.2329 0.1823 0.1823 0.1549 0.1549 0.1126 0.1126 0.1325 0.1127
0.1072 0.1072 0.0881 0.0881 0.0758 0.0758 0.0730 0.0656 0.0656 0.0630
0.0549 0.0549 0.0488 0.0479 0.0454 0.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773612.43081185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.12736153
PAW double counting = 311388.79008174 -318284.48837487
entropy T*S EENTRO = -0.24334102
eigenvalues EBANDS = -2496.36265795
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525.23164558 eV
energy without entropy = -524.98830456 energy(sigma->0) = -525.15053190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 0.2844: real time 0.2843
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 40.0931: real time 40.1401
DOS: cpu time 0.0036: real time 0.0036
CHARGE: cpu time 1.0135: real time 1.0208
MIXING: cpu time 0.0567: real time 0.0567
--------------------------------------------
LOOP: cpu time 41.5051: real time 41.5593
eigenvalue-minimisations : 8800
total energy-change (2. order) : 0.1286899E+01 (-0.2509603E+00)
number of electron 1161.9983231 magnetization
augmentation part 675.8056199 magnetization
Broyden mixing:
rms(total) = 0.55791E+01 rms(broyden)= 0.55791E+01
rms(prec ) = 0.62273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3566
2.0649 2.0649 1.4357 1.4357 0.7977 0.7977 0.7028 0.4549 0.4549 0.1234
0.2318 0.2318 0.2101 0.2101 0.1552 0.1552 0.1126 0.1126 0.1213 0.1213
0.1146 0.1146 0.0912 0.0912 0.0797 0.0797 0.0744 0.0693 0.0693 0.0629
0.0582 0.0582 0.0476 0.0509 0.0498 0.0443 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773635.21797999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.45862864
PAW double counting = 312413.37614882 -319313.48783296
entropy T*S EENTRO = -0.22843297
eigenvalues EBANDS = -2468.22137524
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.94474685 eV
energy without entropy = -523.71631388 energy(sigma->0) = -523.86860253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 0.2857: real time 0.2857
SETDIJ: cpu time 0.0540: real time 0.0539
EDDAV: cpu time 40.7395: real time 40.7857
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0130: real time 1.0206
MIXING: cpu time 0.0589: real time 0.0588
--------------------------------------------
LOOP: cpu time 42.1549: real time 42.2086
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.7785647E+00 (-0.1591939E+00)
number of electron 1161.9990600 magnetization
augmentation part 675.3276265 magnetization
Broyden mixing:
rms(total) = 0.56443E+01 rms(broyden)= 0.56443E+01
rms(prec ) = 0.61164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3646
2.1286 2.1286 1.5188 1.5188 0.8594 0.8594 0.6950 0.4806 0.4806 0.1234
0.2577 0.2577 0.2293 0.2293 0.1568 0.1568 0.1126 0.1126 0.1320 0.1320
0.1135 0.1135 0.0972 0.0972 0.0840 0.0840 0.0720 0.0720 0.0729 0.0674
0.0614 0.0614 0.0533 0.0510 0.0476 0.0479 0.0444 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773655.69263747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.68690207
PAW double counting = 313431.14186189 -320332.52292107
entropy T*S EENTRO = -0.20393820
eigenvalues EBANDS = -2445.95154620
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.16618213 eV
energy without entropy = -522.96224393 energy(sigma->0) = -523.09820273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 0.2858: real time 0.2858
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 40.0326: real time 40.0787
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0118: real time 1.0192
MIXING: cpu time 0.0613: real time 0.0612
--------------------------------------------
LOOP: cpu time 41.4482: real time 41.5015
eigenvalue-minimisations : 8784
total energy-change (2. order) : 0.3633968E+00 (-0.1758054E+00)
number of electron 1161.9975313 magnetization
augmentation part 674.7171556 magnetization
Broyden mixing:
rms(total) = 0.57596E+01 rms(broyden)= 0.57595E+01
rms(prec ) = 0.61798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3650
2.1591 2.1591 1.5618 1.5618 0.8812 0.8812 0.7164 0.4956 0.4956 0.1234
0.2752 0.2752 0.2293 0.2293 0.1578 0.1578 0.1443 0.1443 0.1126 0.1126
0.1185 0.1089 0.1031 0.1031 0.0851 0.0851 0.0748 0.0748 0.0702 0.0702
0.0630 0.0630 0.0552 0.0552 0.0488 0.0484 0.0468 0.0433 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773690.23602799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.04663127
PAW double counting = 314819.85485692 -321722.54415152
entropy T*S EENTRO = -0.17449204
eigenvalues EBANDS = -2410.12569880
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.80278530 eV
energy without entropy = -522.62829327 energy(sigma->0) = -522.74462129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 0.2848: real time 0.2847
SETDIJ: cpu time 0.0539: real time 0.0539
EDDAV: cpu time 41.0910: real time 41.1378
DOS: cpu time 0.0033: real time 0.0033
CHARGE: cpu time 1.0134: real time 1.0208
MIXING: cpu time 0.0651: real time 0.0651
--------------------------------------------
LOOP: cpu time 42.5119: real time 42.5662
eigenvalue-minimisations : 9096
total energy-change (2. order) : 0.5101557E+00 (-0.1596384E+00)
number of electron 1162.0033619 magnetization
augmentation part 674.6382432 magnetization
Broyden mixing:
rms(total) = 0.56469E+01 rms(broyden)= 0.56469E+01
rms(prec ) = 0.60959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3691
2.2067 2.2067 1.6193 1.6193 0.9054 0.9054 0.7255 0.5157 0.5157 0.3167
0.3167 0.1234 0.2316 0.2316 0.1844 0.1564 0.1564 0.1126 0.1126 0.1376
0.1376 0.1079 0.1079 0.1074 0.0872 0.0872 0.0785 0.0785 0.0694 0.0694
0.0698 0.0632 0.0583 0.0583 0.0523 0.0497 0.0478 0.0462 0.0436 0.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773709.78013720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.25011132
PAW double counting = 315384.45268142 -322287.53757553
entropy T*S EENTRO = -0.21468795
eigenvalues EBANDS = -2389.83911852
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.29262962 eV
energy without entropy = -522.07794166 energy(sigma->0) = -522.22106696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 0.2858: real time 0.2857
SETDIJ: cpu time 0.0540: real time 0.0540
EDDAV: cpu time 43.0990: real time 43.1495
DOS: cpu time 0.0032: real time 0.0032
CHARGE: cpu time 1.0130: real time 1.0203
MIXING: cpu time 0.0683: real time 0.0682
--------------------------------------------
LOOP: cpu time 44.5238: real time 44.5815
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.8313918E-01 (-0.1467842E+00)
number of electron 1162.0023169 magnetization
augmentation part 674.5980722 magnetization
Broyden mixing:
rms(total) = 0.57417E+01 rms(broyden)= 0.57416E+01
rms(prec ) = 0.62169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3734
2.2868 2.2868 1.6699 1.6699 0.9240 0.9240 0.7180 0.5417 0.5417 0.3714
0.3714 0.1234 0.2317 0.2317 0.2033 0.1563 0.1563 0.1126 0.1126 0.1363
0.1363 0.1118 0.1084 0.1084 0.0894 0.0894 0.0804 0.0804 0.0704 0.0704
0.0721 0.0654 0.0616 0.0616 0.0529 0.0529 0.0481 0.0481 0.0458 0.0430
0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773739.84271965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.50858147
PAW double counting = 316172.84822934 -323074.49251904
entropy T*S EENTRO = -0.23794856
eigenvalues EBANDS = -2361.36921084
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.20949043 eV
energy without entropy = -521.97154187 energy(sigma->0) = -522.13017425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 0.2858: real time 0.2858
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 42.0953: real time 42.1460
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.0105: real time 1.0164
MIXING: cpu time 0.0708: real time 0.0708
--------------------------------------------
LOOP: cpu time 43.5194: real time 43.5759
eigenvalue-minimisations : 9400
total energy-change (2. order) : 0.7786660E+00 (-0.1212690E+00)
number of electron 1162.0009330 magnetization
augmentation part 674.0791799 magnetization
Broyden mixing:
rms(total) = 0.57159E+01 rms(broyden)= 0.57158E+01
rms(prec ) = 0.60999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3718
2.3242 2.3242 1.6894 1.6894 0.9380 0.9380 0.7167 0.5586 0.5586 0.3892
0.3892 0.1234 0.2318 0.2318 0.2031 0.1560 0.1560 0.1126 0.1126 0.1392
0.1392 0.1193 0.1102 0.1102 0.0940 0.0940 0.0832 0.0832 0.0731 0.0731
0.0688 0.0688 0.0633 0.0633 0.0557 0.0557 0.0515 0.0493 0.0477 0.0456
0.0431 0.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773784.77009031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.87067773
PAW double counting = 317275.18858013 -324175.13643593
entropy T*S EENTRO = -0.21051282
eigenvalues EBANDS = -2317.74914006
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -521.43082442 eV
energy without entropy = -521.22031160 energy(sigma->0) = -521.36065348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 0.2874: real time 0.2873
SETDIJ: cpu time 0.0531: real time 0.0530
EDDAV: cpu time 42.0623: real time 42.1113
DOS: cpu time 0.0037: real time 0.0037
CHARGE: cpu time 1.0106: real time 1.0174
MIXING: cpu time 0.0737: real time 0.0737
--------------------------------------------
LOOP: cpu time 43.4913: real time 43.5471
eigenvalue-minimisations : 9392
total energy-change (2. order) : 0.4786521E+00 (-0.6424827E-01)
number of electron 1161.9976515 magnetization
augmentation part 674.0371090 magnetization
Broyden mixing:
rms(total) = 0.57996E+01 rms(broyden)= 0.57995E+01
rms(prec ) = 0.61152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3752
2.4007 2.4007 1.7172 1.7172 0.9495 0.9495 0.6993 0.5926 0.5926 0.4145
0.4145 0.1234 0.2317 0.2317 0.2117 0.2117 0.1564 0.1564 0.1126 0.1126
0.1319 0.1319 0.1129 0.1129 0.1028 0.1028 0.0848 0.0848 0.0761 0.0761
0.0725 0.0686 0.0686 0.0607 0.0607 0.0574 0.0530 0.0515 0.0479 0.0479
0.0456 0.0432 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773810.77134150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.13216613
PAW double counting = 317845.40105877 -324745.42294101
entropy T*S EENTRO = -0.20347973
eigenvalues EBANDS = -2291.46373185
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.95217233 eV
energy without entropy = -520.74869260 energy(sigma->0) = -520.88434575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 0.2855: real time 0.2854
SETDIJ: cpu time 0.0531: real time 0.0530
EDDAV: cpu time 43.0907: real time 43.1455
DOS: cpu time 0.0035: real time 0.0035
CHARGE: cpu time 1.0138: real time 1.0204
MIXING: cpu time 0.0770: real time 0.0770
--------------------------------------------
LOOP: cpu time 44.5241: real time 44.5853
eigenvalue-minimisations : 9696
total energy-change (2. order) : 0.4471260E-01 (-0.6870373E-01)
number of electron 1162.0032515 magnetization
augmentation part 673.7677811 magnetization
Broyden mixing:
rms(total) = 0.58736E+01 rms(broyden)= 0.58736E+01
rms(prec ) = 0.62189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3828
2.5303 2.5303 1.7542 1.7542 0.9717 0.9717 0.6737 0.6737 0.6154 0.4581
0.4581 0.1234 0.2693 0.2309 0.2309 0.2321 0.1567 0.1567 0.1126 0.1126
0.1366 0.1366 0.1135 0.1135 0.1059 0.1059 0.0864 0.0864 0.0790 0.0790
0.0740 0.0701 0.0701 0.0626 0.0626 0.0616 0.0536 0.0536 0.0496 0.0484
0.0474 0.0452 0.0432 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773848.82984731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.42611821
PAW double counting = 318175.35353225 -325074.88193304
entropy T*S EENTRO = -0.20010561
eigenvalues EBANDS = -2254.15132107
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.90745973 eV
energy without entropy = -520.70735412 energy(sigma->0) = -520.84075786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 0.2853: real time 0.2852
SETDIJ: cpu time 0.0534: real time 0.0534
EDDAV: cpu time 40.9127: real time 40.9643
DOS: cpu time 0.0034: real time 0.0034
CHARGE: cpu time 1.0099: real time 1.0165
MIXING: cpu time 0.0716: real time 0.0715
--------------------------------------------
LOOP: cpu time 42.3368: real time 42.3949
eigenvalue-minimisations : 9048
total energy-change (2. order) : 0.3463177E+00 (-0.7382229E-01)
number of electron 1162.0006029 magnetization
augmentation part 673.1149584 magnetization
Broyden mixing:
rms(total) = 0.60657E+01 rms(broyden)= 0.60657E+01
rms(prec ) = 0.63417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
2.5974 2.3137 1.2621 1.2621 0.8492 0.8492 0.5489 0.5489 0.3921 0.3921
0.3280 0.2145 0.1711 0.1552 0.1552 0.1413 0.1413 0.1293 0.1055 0.1055
0.0910 0.0910 0.0812 0.0812 0.0800 0.0725 0.0725 0.0695 0.0680 0.0680
0.0606 0.0606 0.0426 0.0433 0.0532 0.0532 0.0453 0.0469 0.0481 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773913.16157266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2101.84627386
PAW double counting = 318810.79875760 -325708.31112513
entropy T*S EENTRO = -0.19297261
eigenvalues EBANDS = -2191.91659994
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.56114203 eV
energy without entropy = -520.36816942 energy(sigma->0) = -520.49681783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
POTLOK: cpu time 0.2857: real time 0.2857
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 43.7276: real time 43.7777
DOS: cpu time 0.0026: real time 0.0026
CHARGE: cpu time 1.0085: real time 1.0152
MIXING: cpu time 0.0671: real time 0.0671
--------------------------------------------
LOOP: cpu time 45.1450: real time 45.2018
eigenvalue-minimisations : 9904
total energy-change (2. order) :-0.4588111E+03 (-0.2791740E+02)
number of electron 1160.4757483 magnetization
augmentation part 661.1548260 magnetization
Broyden mixing:
rms(total) = 0.26277E+02 rms(broyden)= 0.26276E+02
rms(prec ) = 0.36501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
2.5937 2.3339 1.2705 1.2705 0.8526 0.8526 0.5623 0.5623 0.4012 0.4012
0.3034 0.2139 0.2139 0.0534 0.1552 0.1552 0.1401 0.1401 0.1262 0.1088
0.1034 0.1034 0.0813 0.0813 0.0877 0.0847 0.0765 0.0716 0.0716 0.0701
0.0620 0.0620 0.0599 0.0426 0.0433 0.0533 0.0533 0.0499 0.0454 0.0469
0.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773429.30410394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2106.69293274
PAW double counting = 315854.48336008 -322998.57507425
entropy T*S EENTRO = -0.03329646
eigenvalues EBANDS = -2893.01214425
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -979.37222925 eV
energy without entropy = -979.33893279 energy(sigma->0) = -979.36113043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
POTLOK: cpu time 0.2733: real time 0.2732
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 44.1714: real time 44.2210
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 1.0033: real time 1.0105
MIXING: cpu time 0.0712: real time 0.0712
--------------------------------------------
LOOP: cpu time 45.5745: real time 45.6312
eigenvalue-minimisations : 10040
total energy-change (2. order) :-0.1706026E+05 (-0.1549250E+05)
number of electron 1189.6647926 magnetization
augmentation part 669.1674756 magnetization
Broyden mixing:
rms(total) = 0.29153E+02 rms(broyden)= 0.29148E+02
rms(prec ) = 0.38259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3378
2.6019 2.3629 1.2708 1.2708 0.8602 0.8602 0.5535 0.5535 0.4029 0.4029
0.3033 0.0736 0.2143 0.2143 0.1555 0.1555 0.1396 0.1396 0.0124 0.1297
0.1088 0.1033 0.1033 0.0815 0.0815 0.0872 0.0855 0.0780 0.0716 0.0716
0.0699 0.0623 0.0623 0.0598 0.0427 0.0432 0.0533 0.0533 0.0455 0.0499
0.0471 0.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773404.23915563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2103.33709247
PAW double counting = 316343.57430288 -323486.21974015
entropy T*S EENTRO = -0.12296444
eigenvalues EBANDS = -19976.33388865
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18039.62825667 eV
energy without entropy = -18039.50529223 energy(sigma->0) = -18039.58726853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
POTLOK: cpu time 0.2915: real time 0.2914
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 43.3659: real time 43.4161
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 1.0012: real time 1.0084
MIXING: cpu time 0.0747: real time 0.0746
--------------------------------------------
LOOP: cpu time 44.7885: real time 44.8457
eigenvalue-minimisations : 9840
total energy-change (2. order) : 0.1436064E+05 (-0.9161386E+03)
number of electron 1183.6583212 magnetization
augmentation part 665.4901269 magnetization
Broyden mixing:
rms(total) = 0.26305E+02 rms(broyden)= 0.26304E+02
rms(prec ) = 0.36012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3336
2.5903 2.3982 1.2736 1.2736 0.8577 0.8577 0.5585 0.5585 0.4045 0.4045
0.3010 0.1036 0.2167 0.2167 0.1558 0.1558 0.1400 0.1400 0.1379 0.0477
0.0477 0.1071 0.1037 0.1037 0.0889 0.0817 0.0817 0.0844 0.0769 0.0713
0.0713 0.0696 0.0620 0.0620 0.0585 0.0534 0.0534 0.0426 0.0433 0.0499
0.0454 0.0471 0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773080.71201645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2172.34684953
PAW double counting = 313013.96019198 -320143.96784105
entropy T*S EENTRO = -0.04767626
eigenvalues EBANDS = -6020.94475943
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3678.98915485 eV
energy without entropy = -3678.94147859 energy(sigma->0) = -3678.97326276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
POTLOK: cpu time 0.2936: real time 0.2936
SETDIJ: cpu time 0.0531: real time 0.0531
EDDAV: cpu time 42.5480: real time 42.5965
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 1.0011: real time 1.0085
MIXING: cpu time 0.0764: real time 0.0764
--------------------------------------------
LOOP: cpu time 43.9744: real time 44.0302
eigenvalue-minimisations : 9588
total energy-change (2. order) :-0.3658789E+04 (-0.1063706E+03)
number of electron 1170.8938746 magnetization
augmentation part 662.7210977 magnetization
Broyden mixing:
rms(total) = 0.21768E+02 rms(broyden)= 0.21766E+02
rms(prec ) = 0.31545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3305
2.5102 2.5102 1.2669 1.2669 0.8567 0.8567 0.5672 0.5672 0.3998 0.3998
0.3003 0.1163 0.2164 0.2164 0.1030 0.1030 0.1561 0.1561 0.1403 0.1369
0.1369 0.1139 0.1015 0.1015 0.0903 0.0815 0.0815 0.0806 0.0806 0.0710
0.0710 0.0715 0.0619 0.0619 0.0607 0.0425 0.0434 0.0526 0.0526 0.0508
0.0508 0.0450 0.0462 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773123.68937353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2157.34186534
PAW double counting = 314455.07960672 -321572.72059133
entropy T*S EENTRO = -0.18670472
eigenvalues EBANDS = -9633.97919175
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7337.77829243 eV
energy without entropy = -7337.59158772 energy(sigma->0) = -7337.71605753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
POTLOK: cpu time 0.2907: real time 0.2906
SETDIJ: cpu time 0.0532: real time 0.0532
EDDAV: cpu time 42.8845: real time 42.9343
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 0.9867: real time 0.9943
MIXING: cpu time 0.0708: real time 0.0707
--------------------------------------------
LOOP: cpu time 44.2879: real time 44.3452
eigenvalue-minimisations : 9688
total energy-change (2. order) :-0.6613722E+04 (-0.4169470E+03)
number of electron 1182.3718802 magnetization
augmentation part 670.0135226 magnetization
Broyden mixing:
rms(total) = 0.22014E+02 rms(broyden)= 0.22012E+02
rms(prec ) = 0.28369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3158
2.5061 2.5061 1.5603 0.8934 0.8934 0.7855 0.3626 0.2586 0.2586 0.1245
0.1840 0.1840 0.1200 0.1200 0.1209 0.1209 0.1099 0.1099 0.0984 0.0898
0.0898 0.0792 0.0792 0.0796 0.0601 0.0601 0.0688 0.0688 0.0700 0.0628
0.0628 0.0598 0.0422 0.0432 0.0533 0.0533 0.0450 0.0471 0.0476 0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773438.53994494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2127.42406915
PAW double counting = 319314.19489512 -326423.07897637
entropy T*S EENTRO = -0.02447701
eigenvalues EBANDS = -15911.85185590
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13951.50019310 eV
energy without entropy = -13951.47571609 energy(sigma->0) = -13951.49203410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
POTLOK: cpu time 0.2925: real time 0.2925
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 39.7107: real time 39.7622
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.9720: real time 0.9798
MIXING: cpu time 0.0677: real time 0.0677
--------------------------------------------
LOOP: cpu time 41.0983: real time 41.1575
eigenvalue-minimisations : 8736
total energy-change (2. order) :-0.3423490E+06 (-0.2968768E+06)
number of electron 1151.7510547 magnetization
augmentation part 646.7683597 magnetization
Broyden mixing:
rms(total) = 0.34173E+02 rms(broyden)= 0.34168E+02
rms(prec ) = 0.41848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3083
2.6191 2.4265 1.5208 0.8967 0.8967 0.7892 0.3600 0.2586 0.2586 0.1192
0.1860 0.1860 0.1128 0.1128 0.1177 0.1177 0.1127 0.1127 0.0983 0.0898
0.0898 0.0796 0.0796 0.0534 0.0534 0.0805 0.0368 0.0677 0.0677 0.0700
0.0638 0.0638 0.0413 0.0599 0.0433 0.0539 0.0539 0.0450 0.0492 0.0492
0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773871.83695077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2155.67011928
PAW double counting = 322514.01148955 -329549.05353862
entropy T*S EENTRO = -0.17024301
eigenvalues EBANDS = -357929.50758413
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356300.51061085 eV
energy without entropy = -356300.34036784 energy(sigma->0) = -356300.45386318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
POTLOK: cpu time 0.2571: real time 0.2570
SETDIJ: cpu time 0.0529: real time 0.0529
EDDAV: cpu time 39.4781: real time 39.5292
DOS: cpu time 0.0020: real time 0.0020
CHARGE: cpu time 0.9601: real time 0.9665
MIXING: cpu time 0.0704: real time 0.0704
--------------------------------------------
LOOP: cpu time 40.8211: real time 40.8784
eigenvalue-minimisations : 8648
total energy-change (2. order) : 0.3254656E+06 (-0.4015148E+03)
number of electron 1181.3913622 magnetization
augmentation part 674.6909535 magnetization
Broyden mixing:
rms(total) = 0.30065E+02 rms(broyden)= 0.30060E+02
rms(prec ) = 0.38535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3015
2.6497 2.3964 1.4417 0.8923 0.8923 0.8483 0.3604 0.2597 0.2597 0.1204
0.1860 0.1860 0.1137 0.1137 0.0356 0.1163 0.1163 0.1130 0.1130 0.0980
0.0899 0.0899 0.0796 0.0796 0.0811 0.0568 0.0568 0.0698 0.0677 0.0677
0.0638 0.0638 0.0412 0.0412 0.0602 0.0433 0.0539 0.0539 0.0450 0.0492
0.0492 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773720.56465936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2085.60061179
PAW double counting = 324665.92430187 -331695.08104894
entropy T*S EENTRO = -0.05216842
eigenvalues EBANDS = -32551.09808477
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30834.89495099 eV
energy without entropy = -30834.84278256 energy(sigma->0) = -30834.87756151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
POTLOK: cpu time 0.2938: real time 0.2937
SETDIJ: cpu time 0.0533: real time 0.0533
EDDAV: cpu time 40.7006: real time 40.7498
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 0.9515: real time 0.9591
MIXING: cpu time 0.0734: real time 0.0733
--------------------------------------------
LOOP: cpu time 42.0748: real time 42.1316
eigenvalue-minimisations : 9052
total energy-change (2. order) :-0.5008524E+06 (-0.4010551E+06)
number of electron 1138.0221349 magnetization
augmentation part 642.9276614 magnetization
Broyden mixing:
rms(total) = 0.43798E+02 rms(broyden)= 0.43791E+02
rms(prec ) = 0.52061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
2.6788 2.3758 1.4174 0.8926 0.8926 0.8594 0.3594 0.2533 0.2533 0.1186
0.1861 0.1861 0.1151 0.1151 0.0494 0.1159 0.1159 0.1132 0.1132 0.0353
0.0353 0.0979 0.0898 0.0898 0.0796 0.0796 0.0810 0.0535 0.0535 0.0698
0.0676 0.0676 0.0640 0.0640 0.0601 0.0416 0.0539 0.0539 0.0433 0.0450
0.0494 0.0487 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773511.16015353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2150.60472349
PAW double counting = 322040.77113347 -329055.60367915
entropy T*S EENTRO = -0.13774568
eigenvalues EBANDS = -533692.15209375
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531687.30171829 eV
energy without entropy = -531687.16397261 energy(sigma->0) = -531687.25580306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
POTLOK: cpu time 0.2489: real time 0.2488
SETDIJ: cpu time 0.0528: real time 0.0527
EDDAV: cpu time 38.8784: real time 38.9305
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 0.9589: real time 0.9662
MIXING: cpu time 0.0772: real time 0.0771
--------------------------------------------
LOOP: cpu time 40.2182: real time 40.2776
eigenvalue-minimisations : 8488
total energy-change (2. order) : 0.5065860E+06 (-0.6921679E+03)
number of electron 1152.7814746 magnetization
augmentation part 662.7795758 magnetization
Broyden mixing:
rms(total) = 0.50007E+02 rms(broyden)= 0.50006E+02
rms(prec ) = 0.58477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2866
2.5937 2.3870 1.4316 0.8906 0.8906 0.8552 0.3595 0.2526 0.2526 0.1185
0.1858 0.1858 0.1142 0.1142 0.0507 0.1158 0.1158 0.1132 0.1132 0.0071
0.0979 0.0298 0.0298 0.0899 0.0899 0.0796 0.0796 0.0813 0.0540 0.0540
0.0679 0.0679 0.0694 0.0637 0.0637 0.0416 0.0601 0.0433 0.0539 0.0539
0.0450 0.0492 0.0492 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773431.58086130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2056.04495611
PAW double counting = 322958.79895300 -329970.27869965
entropy T*S EENTRO = -0.10445000
eigenvalues EBANDS = -27094.58155794
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25101.32556294 eV
energy without entropy = -25101.22111293 energy(sigma->0) = -25101.29074627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
POTLOK: cpu time 0.2598: real time 0.2597
SETDIJ: cpu time 0.0530: real time 0.0529
EDDAV: cpu time 40.3356: real time 40.3860
DOS: cpu time 0.0020: real time 0.0020
--------------------------------------------
LOOP: cpu time 40.6507: real time 40.7011
eigenvalue-minimisations : 8940
total energy-change (2. order) :-0.6625174E+07 (-0.6611959E+07)
number of electron 1152.7814746 magnetization
augmentation part 662.7795758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 673414.90318198
-Hartree energ DENC = -773423.16260902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2085.24861742
PAW double counting = 322762.30824173 -329777.79094130
entropy T*S EENTRO = 0.01958228
eigenvalues EBANDS = -6652302.32573116
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6650275.32674320 eV
energy without entropy = -6650275.34632548 energy(sigma->0) = -6650275.33327063
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0452 0.7089
(the norm of the test charge is 1.0000)
1 -87.3276 2 -88.5472 3 -86.2338 4 -85.3350 5 -86.5593
6 -94.6004 7 -87.7709 8 -86.9867 9 -87.2239 10 -87.4452
11 -94.1080 12 -86.4064 13 -86.9017 14 -93.7612 15 -87.1551
16 -86.8250 17 -87.3756 18 -87.7191 19 -92.2579 20 -86.2298
21 -86.6224 22 -91.3612 23 -86.8211 24 -86.9317 25 -87.4822
26 -87.8093 27 -89.6253 28 -85.8326 29 -86.5854 30 -92.7741
31 -88.9761 32 -86.5696 33 -87.1164 34 -87.6758 35 -93.8944
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-0.084 0.065 -0.014 -1.506 0.022 0.120 -0.033 0.146 1.706 0.015 -0.043 0.017 -0.005 0.039 0.021 0.003
0.052 -0.079 0.041 -0.025 -1.179 -0.099 0.056 -0.025 0.015 1.375 0.050 -0.008 0.006 0.019 -0.007 -0.001
0.063 -0.013 0.069 0.028 -0.040 -0.087 -0.010 -0.086 -0.043 0.050 1.952 -0.278 -0.005 0.014 0.016 -0.003
-0.004 -0.006 -0.030 -0.006 -0.001 0.018 0.015 0.050 0.017 -0.008 -0.278 0.074 0.009 -0.010 -0.005 -0.000
-0.014 -0.083 -0.006 0.009 -0.011 0.009 0.075 0.008 -0.005 0.006 -0.005 0.009 0.240 -0.000 -0.005 -0.023
0.000 -0.004 -0.034 -0.031 -0.017 0.003 0.001 0.021 0.039 0.019 0.014 -0.010 -0.000 0.226 -0.001 -0.000
-0.001 0.006 -0.011 -0.051 0.015 -0.009 -0.006 -0.006 0.021 -0.007 0.016 -0.005 -0.005 -0.001 0.235 -0.001
-0.005 0.017 -0.003 -0.002 0.000 0.006 -0.007 0.003 0.003 -0.001 -0.003 -0.000 -0.023 -0.000 -0.001 0.003
0.006 0.001 0.011 0.002 -0.005 -0.007 -0.000 0.004 -0.002 0.005 0.000 0.002 -0.001 -0.022 0.000 0.000
0.006 0.002 0.001 0.008 -0.002 -0.008 -0.004 -0.002 0.004 0.003 0.007 -0.002 0.000 0.001 -0.022 -0.000
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
CHARGE: cpu time 0.9717: real time 0.9791
FORLOC: cpu time 0.3069: real time 0.3069
FORNL : cpu time 3.8362: real time 3.8389
STRESS: cpu time 11.8216: real time 11.8275
FORCOR: cpu time 0.5973: real time 0.5972
FORHAR: cpu time 0.3617: real time 0.3617
MIXING: cpu time 0.0710: real time 0.0710
OFIELD: cpu time 0.0000: real time 0.0000
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2326.73295 2326.73295 2326.73295
Ewald 729275.60975731446.53542************ 1798.60749 -382.63710 35.43799
Hartree735432.27825741155.61207************ 2279.79780 -438.99547 994.92117
E(xc) -6021.13087 -6034.47261 -6024.06212 -4.36971 3.23911 0.18263
Local ************************************ -4432.70777 1197.57373 -643.86549
n-local************************************ 77165.38039************285854.16890
augment 18418.40622 17836.84096 18274.82577 -86.69736 -34.74813 -104.12296
Kinetic 10268.75227 10227.95959 10216.99738 30.97515 -39.32827 -45.31574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ******************************-596274.0387973 76750.9859880-196688.0346310 286091.4065107
in kB -569726.7167269-686205.9912370-315283.4597500 40582.5422994-103999.9731918 151272.5401082
external PRESSURE = -523738.7225713 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3030.09
direct lattice vectors reciprocal lattice vectors
10.158000000 0.000000000 0.000000000 0.098444576 0.000000000 0.000000000
0.000000000 10.158000000 0.000000000 0.000000000 0.098444576 0.000000000
0.000000000 0.000000000 29.365600000 0.000000000 0.000000000 0.034053450
length of vectors
10.158000000 10.158000000 29.365600000 0.098444576 0.098444576 0.034053450
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.145E+02 0.280E+02 0.191E+04 -.499E+01 0.541E+01 -.569E+03 -.358E+04 -.253E+04 -.858E+03 -.940E+01 -.334E+02 -.134E+04
0.152E+03 0.105E+03 0.109E+04 -.402E+02 -.128E+02 0.584E+03 0.158E+04 -.134E+04 0.165E+04 -.110E+03 -.912E+02 -.167E+04
-.125E+03 0.157E+03 -.299E+04 0.228E+03 0.429E+02 0.356E+04 0.121E+04 -.385E+04 -.190E+04 -.105E+03 -.202E+03 -.569E+03
-.103E+03 0.735E+02 0.351E+04 0.557E+02 0.113E+02 -.401E+04 0.583E+03 0.207E+04 -.125E+04 0.451E+02 -.837E+02 0.494E+03
-.686E+02 0.852E+02 0.311E+04 0.312E+02 -.135E+02 -.285E+04 0.398E+04 0.335E+04 -.998E+03 0.371E+02 -.713E+02 -.258E+03
0.792E+03 0.784E+03 -.197E+04 -.386E+03 -.460E+03 0.309E+04 0.238E+05 0.193E+05 -.839E+05 -.380E+03 -.294E+03 -.116E+04
0.106E+03 0.683E+02 -.545E+03 -.259E+01 0.682E+02 0.193E+04 0.291E+04 -.767E+03 0.173E+04 -.103E+03 -.136E+03 -.139E+04
0.257E+01 0.424E+02 0.260E+04 0.491E+01 0.262E+01 -.173E+04 0.374E+04 -.428E+04 0.136E+04 -.728E+01 -.451E+02 -.877E+03
0.168E+02 0.103E+02 0.191E+04 -.693E+01 -.128E+01 -.570E+03 0.355E+04 0.160E+03 -.175E+04 -.986E+01 -.907E+01 -.134E+04
0.132E+03 -.771E+02 0.111E+04 -.277E+02 -.119E+02 0.558E+03 -.165E+04 0.272E+04 -.819E+03 -.103E+03 0.883E+02 -.166E+04
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0.114E+02 -.115E+02 0.352E+04 0.170E+02 0.174E+02 -.402E+04 0.189E+04 -.248E+04 -.432E+04 -.277E+02 -.477E+01 0.495E+03
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0.106E+04 -.524E+03 -.298E+04 -.447E+03 0.109E+03 0.344E+04 0.405E+05 0.295E+05 0.298E+04 -.542E+03 0.401E+03 -.476E+03
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0.167E+02 -.242E+02 0.190E+04 -.942E+01 -.503E+01 -.582E+03 -.831E+03 0.190E+04 0.120E+04 -.710E+01 0.293E+02 -.132E+04
0.100E+03 -.134E+02 0.102E+04 -.300E+02 -.199E+02 0.523E+03 0.947E+03 0.361E+04 -.227E+04 -.701E+02 0.330E+02 -.154E+04
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0.965E+01 -.769E+02 0.351E+04 0.878E+01 -.511E+01 -.402E+04 0.167E+04 0.489E+03 0.727E+03 -.179E+02 0.812E+02 0.515E+03
0.155E+02 -.770E+02 0.315E+04 0.509E+01 0.574E+01 -.289E+04 -.315E+04 -.113E+04 -.103E+04 -.206E+02 0.704E+02 -.251E+03
0.572E+03 -.406E+03 -.295E+04 -.254E+03 0.365E+02 0.358E+04 -.196E+05 0.828E+04 0.655E+04 -.322E+03 0.353E+03 -.628E+03
0.921E+02 -.134E+03 -.953E+02 -.394E+02 -.526E+02 0.169E+04 -.390E+04 0.341E+04 0.114E+04 -.529E+02 0.184E+03 -.159E+04
0.196E+02 -.408E+02 0.263E+04 0.700E+00 -.261E+01 -.174E+04 0.167E+04 0.282E+04 0.959E+03 -.202E+02 0.430E+02 -.893E+03
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0.539E+01 -.844E+01 0.317E+04 0.875E+01 -.156E+02 -.289E+04 0.569E+03 0.268E+04 0.713E+03 -.134E+02 0.240E+02 -.278E+03
0.681E+03 -.487E+03 -.130E+04 -.402E+03 0.463E+03 0.259E+04 -.226E+05 0.566E+05 0.161E+05 -.310E+03 0.459E+02 -.123E+04
0.279E+03 -.960E+02 -.331E+03 -.196E+03 0.630E+02 0.173E+04 -.468E+03 -.261E+04 0.691E+04 -.859E+02 0.325E+02 -.140E+04
0.808E+01 0.124E+02 0.264E+04 0.314E+01 -.249E+01 -.173E+04 0.129E+04 0.103E+04 -.103E+04 -.112E+02 -.985E+01 -.905E+03
0.299E+02 0.271E+02 0.196E+04 -.262E+01 0.595E+01 -.586E+03 0.117E+04 -.206E+02 0.155E+04 -.269E+02 -.332E+02 -.137E+04
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0.417E+04 0.126E+04 -.114E+04 -.172E+04 -.420E+03 0.290E+04 -.139E+05 0.181E+06 -.111E+06 -.192E+04 -.707E+03 -.143E+04
0.159E+02 0.104E+03 0.353E+04 -.762E+01 0.367E+01 -.402E+04 -.273E+04 -.160E+04 0.118E+04 -.775E+01 -.106E+03 0.490E+03
0.849E+00 0.530E+02 0.320E+04 0.909E+01 -.271E+01 -.289E+04 0.231E+04 0.200E+04 -.210E+04 -.983E+01 -.508E+02 -.302E+03
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0.223E+03 0.237E+03 -.174E+03 -.620E+02 0.244E+02 0.183E+04 -.309E+04 -.530E+03 0.227E+04 -.160E+03 -.255E+03 -.165E+04
0.142E+02 0.490E+02 0.263E+04 -.151E+00 0.276E+01 -.173E+04 -.301E+04 0.199E+04 0.848E+03 -.141E+02 -.520E+02 -.893E+03
0.280E+02 0.104E+02 0.197E+04 0.573E+00 -.104E+00 -.586E+03 -.404E+04 -.593E+02 0.366E+02 -.285E+02 -.105E+02 -.138E+04
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-.113E+02 -.172E+02 0.353E+04 -.322E+01 0.831E+01 -.402E+04 0.455E+03 0.217E+03 -.222E+04 0.141E+02 0.906E+01 0.490E+03
0.199E+02 0.635E+02 0.315E+04 0.728E+01 0.664E+01 -.289E+04 -.195E+03 -.510E+02 -.336E+04 -.272E+02 -.694E+02 -.252E+03
0.314E+03 0.455E+03 -.476E+04 -.350E+02 -.427E+03 0.441E+04 0.803E+04 0.163E+05 -.447E+04 -.271E+03 -.265E+02 0.339E+03
-.192E+03 -.490E+03 0.116E+04 0.153E+03 0.279E+03 0.109E+04 0.279E+05 0.149E+04 0.604E+05 0.276E+02 0.174E+03 -.215E+04
0.137E+02 -.982E+01 0.261E+04 0.163E+01 0.174E+01 -.174E+04 -.340E+03 -.177E+03 0.810E+03 -.152E+02 0.829E+01 -.869E+03
0.291E+02 -.218E+02 0.194E+04 0.310E+01 -.627E+01 -.593E+03 0.208E+04 0.442E+03 -.540E+03 -.325E+02 0.281E+02 -.134E+04
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-.529E+03 -.524E+03 -.392E+03 0.442E+03 0.119E+03 0.200E+04 0.116E+06 0.728E+05 -.147E+05 0.896E+02 0.371E+03 -.153E+04
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0.177E+02 -.804E+02 0.314E+04 0.324E+01 0.206E+01 -.290E+04 -.299E+02 -.416E+03 -.126E+03 -.207E+02 0.777E+02 -.240E+03
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0.594E+03 -.116E+03 -.324E+04 -.233E+03 0.396E+03 0.378E+04 0.157E+04 0.304E+05 0.340E+05 -.297E+03 -.298E+03 -.543E+03
-.981E+02 0.256E+02 0.345E+03 0.230E+03 -.388E+02 0.122E+04 0.500E+05 -.337E+05 -.195E+05 -.965E+02 -.165E+01 -.161E+04
0.156E+01 0.991E+01 0.266E+04 0.139E+00 -.156E+01 -.174E+04 -.106E+04 0.331E+04 -.948E+02 -.195E+01 -.822E+01 -.921E+03
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-.121E+04 0.255E+04 -.357E+04 0.726E+03 -.171E+04 0.386E+04 -.244E+06 0.992E+06 0.346E+06 0.481E+03 -.984E+03 -.321E+03
0.157E+03 0.398E+02 0.349E+04 -.105E+03 0.272E+02 -.399E+04 -.126E+04 -.729E+03 -.426E+03 -.524E+02 -.667E+02 0.494E+03
0.163E+02 0.649E+02 0.318E+04 -.173E+02 -.428E+01 -.289E+04 0.139E+04 -.169E+04 0.563E+04 0.109E+01 -.608E+02 -.296E+03
-.112E+04 0.358E+02 -.388E+04 0.632E+02 0.128E+03 0.415E+04 0.365E+05 0.109E+05 -.554E+05 0.978E+03 -.153E+03 -.260E+03
-.902E+02 -.671E+00 0.628E+02 -.474E+02 0.968E+02 0.167E+04 0.163E+04 -.441E+03 0.396E+04 0.136E+03 -.956E+02 -.173E+04
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0.140E+04 0.122E+04 -.233E+04 -.818E+03 -.482E+03 0.309E+04 0.102E+05 0.546E+05 0.660E+05 -.451E+03 -.571E+03 -.805E+03
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-.336E+03 0.109E+03 -.154E+04 -.146E+03 0.606E+02 0.279E+04 -.119E+04 0.740E+03 -.174E+03 0.457E+03 -.170E+03 -.124E+04
-.146E+03 0.123E+03 0.850E+01 0.564E+02 -.842E+02 0.164E+04 -.548E+03 0.729E+03 -.410E+04 0.894E+02 -.391E+02 -.164E+04
-.829E+01 0.294E+02 0.265E+04 -.383E+01 -.502E+01 -.173E+04 -.150E+04 -.212E+04 -.347E+04 0.120E+02 -.241E+02 -.917E+03
-.313E+02 0.336E+02 0.191E+04 0.347E+01 0.533E+01 -.571E+03 -.657E+02 -.130E+04 0.295E+04 0.277E+02 -.387E+02 -.134E+04
-.162E+02 0.488E+02 0.930E+03 0.870E+01 0.446E+01 0.615E+03 0.132E+04 -.130E+03 -.529E+03 0.748E+01 -.535E+02 -.154E+04
-.689E+03 -.106E+03 -.238E+04 0.296E+03 0.395E+03 0.314E+04 -.367E+05 0.369E+05 0.256E+05 0.391E+03 -.220E+03 -.770E+03
-.220E+03 -.207E+03 0.316E+04 0.273E+03 0.369E+03 -.354E+04 -.162E+05 -.878E+04 -.174E+05 0.191E+02 -.605E+02 0.506E+03
0.534E+02 0.102E+03 0.308E+04 -.246E+02 -.201E+02 -.283E+04 0.442E+03 -.417E+04 0.114E+04 -.286E+02 -.813E+02 -.251E+03
-.495E+03 0.519E+03 -.406E+04 0.269E+03 -.164E+03 0.413E+04 -.400E+04 -.151E+05 -.964E+04 0.226E+03 -.344E+03 -.697E+02
-.241E+03 -.712E+01 -.751E+02 0.108E+03 0.101E+03 0.159E+04 -.102E+04 -.731E+04 -.855E+03 0.132E+03 -.927E+02 -.151E+04
-.125E+02 0.398E+02 0.258E+04 0.122E+01 0.454E+01 -.171E+04 0.134E+02 -.208E+04 -.108E+04 0.109E+02 -.436E+02 -.865E+03
-.273E+02 0.586E+01 0.190E+04 -.900E+00 0.421E+01 -.564E+03 0.214E+04 0.232E+04 0.328E+04 0.283E+02 -.101E+02 -.133E+04
0.355E+01 -.317E+02 0.983E+03 -.161E+02 -.994E+01 0.590E+03 -.117E+04 -.148E+04 0.262E+04 0.128E+02 0.417E+02 -.157E+04
-.333E+03 -.106E+04 -.105E+04 0.153E+03 0.596E+03 0.240E+04 -.715E+05 0.151E+05 0.526E+05 0.134E+03 0.405E+03 -.130E+04
0.519E+01 -.125E+03 0.351E+04 0.714E+01 0.511E+02 -.401E+04 -.326E+04 0.153E+04 -.277E+04 -.120E+02 0.716E+02 0.502E+03
0.368E+02 -.213E+02 0.310E+04 -.150E+02 0.310E+02 -.286E+04 0.102E+04 0.647E+03 -.283E+04 -.210E+02 -.952E+01 -.238E+03
0.621E+02 0.544E+03 -.492E+04 -.175E+02 -.384E+03 0.450E+04 -.123E+05 -.173E+05 0.844E+04 -.319E+02 -.161E+03 0.405E+03
0.419E+02 0.175E+03 0.146E+03 -.380E+02 -.429E+02 0.165E+04 -.403E+04 -.111E+04 0.351E+03 -.150E+01 -.127E+03 -.178E+04
-.715E+01 -.270E+02 0.259E+04 -.111E+01 0.583E+01 -.173E+04 -.225E+04 0.506E+04 0.110E+04 0.809E+01 0.207E+02 -.868E+03
-.207E+02 -.351E+02 0.189E+04 -.361E+01 -.436E+01 -.568E+03 -.137E+04 0.385E+03 -.262E+03 0.242E+02 0.391E+02 -.132E+04
0.751E+01 -.256E+02 0.916E+03 -.235E+02 -.983E+01 0.585E+03 0.791E+03 0.376E+04 0.978E+03 0.159E+02 0.356E+02 -.150E+04
0.979E+03 -.981E+03 -.424E+04 -.739E+03 0.566E+03 0.405E+04 0.292E+05 -.102E+04 -.244E+04 -.230E+03 0.410E+03 0.159E+03
0.201E+02 -.557E+02 0.350E+04 0.250E+01 -.109E+02 -.402E+04 0.653E+04 -.225E+04 -.139E+04 -.216E+02 0.657E+02 0.522E+03
-.319E+01 -.872E+02 0.317E+04 -.388E+01 0.697E+01 -.289E+04 0.151E+04 0.594E+03 -.176E+04 0.723E+01 0.791E+02 -.274E+03
0.275E+03 -.634E+03 -.195E+04 -.276E+03 0.208E+03 0.294E+04 0.741E+03 -.587E+04 -.155E+04 -.471E+01 0.416E+03 -.988E+03
0.121E+03 -.252E+03 -.177E+03 -.122E+03 0.452E+02 0.182E+04 0.210E+03 0.396E+03 -.169E+04 0.265E+01 0.203E+03 -.163E+04
0.225E+01 -.412E+02 0.263E+04 -.157E+01 -.368E+01 -.173E+04 -.962E+02 -.213E+04 -.146E+04 -.548E+00 0.447E+02 -.900E+03
-.174E+02 -.413E+01 0.191E+04 0.919E+00 -.518E+01 -.577E+03 0.218E+04 -.253E+04 -.993E+03 0.166E+02 0.958E+01 -.133E+04
-.266E+02 0.887E+01 0.902E+03 0.789E+01 0.154E+02 0.591E+03 -.805E+03 -.335E+03 -.184E+04 0.187E+02 -.241E+02 -.149E+04
-.709E+03 0.381E+03 -.409E+04 0.288E+03 -.353E+03 0.450E+04 -.337E+05 -.839E+05 -.311E+05 0.404E+03 -.357E+02 -.340E+03
-.278E+02 0.198E+03 0.345E+04 0.248E+02 -.123E+03 -.398E+04 -.388E+04 0.147E+04 0.166E+04 0.320E+01 -.759E+02 0.524E+03
0.520E+01 0.784E+01 0.317E+04 -.619E+01 -.194E+02 -.288E+04 -.871E+03 -.248E+04 -.204E+04 0.614E+00 0.120E+02 -.288E+03
-.981E+03 0.575E+03 -.208E+04 0.637E+03 -.448E+03 0.297E+04 0.155E+05 -.392E+04 0.423E+05 0.369E+03 -.184E+03 -.910E+03
-.237E+03 0.108E+03 -.105E+03 0.118E+03 -.110E+03 0.158E+04 0.245E+04 0.252E+03 -.660E+04 0.121E+03 0.154E+01 -.149E+04
-.256E+01 0.288E+02 0.262E+04 0.554E+00 -.667E+01 -.172E+04 -.237E+04 0.234E+04 -.210E+04 0.194E+01 -.220E+02 -.900E+03
0.137E+03 0.226E+03 0.219E+04 -.221E+03 -.290E+03 -.276E+04 0.124E+04 0.605E+03 -.928E+04 -.770E+01 -.440E+02 0.418E+03
0.606E+02 0.168E+03 -.237E+04 0.108E+02 -.100E+03 0.206E+04 -.459E+04 0.628E+04 0.154E+04 -.613E+02 -.461E+02 0.299E+03
-----------------------------------------------------------------------------------------------
0.118E+04 -.902E+03 0.102E+06 0.239E-11 0.163E-11 0.273E-11 -.677E+05 0.119E+07 0.466E+04 -.518E+03 0.657E+03 -.102E+06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.61164 0.64479 13.85954 -3068.569307 -11675.574032 -894.561178
1.88139 1.91454 15.65524 2100.952208 -10480.130308 1613.483047
0.55286 0.62935 20.17355 1720.697632 -13002.502000 -1945.299540
1.88139 1.91454 8.46997 1097.358378 -7071.328309 -1286.425251
0.61164 0.64479 10.26800 4500.437371 -5793.167634 -1033.472479
2.88152 2.70916 18.41504 24296.929197 10137.171099 -83960.339760
0.61164 0.64479 17.45094 3423.582170 -9911.999570 1692.584166
1.88139 1.91454 12.06384 4251.678945 -13426.891510 1324.719815
0.61164 3.18429 13.85954 4062.981063 -8986.077067 -1782.134470
1.88139 4.45404 15.65524 -1137.372876 -6426.260056 -853.867560
0.17571 4.64792 20.05970 71261.777644 3969.926309 32707.008820
1.88139 4.45404 8.46997 2404.757792 -11625.273417 -4352.189358
0.61164 3.18429 10.26800 -534.337925 -5766.233216 2107.487392
2.39695 5.34573 20.14025 41102.939700 20381.956305 2933.361841
0.61164 3.18429 17.45094 -3228.502532 -8437.443217 3031.311417
1.88139 4.45404 12.06384 362.840130 -11038.976378 -2463.795845
0.61164 5.72379 13.85954 -314.498775 -7241.988523 1162.376767
1.88139 6.99354 15.65524 1463.129598 -5539.826914 -2302.573531
0.66216 5.38932 21.24915 -2185.324088 22466.991820 25863.748441
1.88139 6.99354 8.46997 2188.136533 -8657.819721 691.347173
0.61164 5.72379 10.26800 -2638.855350 -10275.254075 -1066.190379
2.44623 7.07634 19.97032 -19072.041811 -882.175045 6518.792217
0.61164 5.72379 17.45094 -3387.685828 -5733.731823 1103.385902
1.88139 6.99354 12.06384 2188.794502 -6327.454632 922.073268
0.61164 8.26329 13.85954 1295.488378 -7203.357031 -617.860690
1.88139 9.53304 15.65524 -1354.786267 -6195.656950 -2579.173692
0.85837 8.35409 20.02623 -4676.005430 -11789.035649 3836.464634
1.88139 9.53304 8.46997 2574.661930 -4965.508582 -4194.980045
0.61164 8.26329 10.26800 1085.653356 -6470.696172 677.334463
2.37575 8.65950 18.48693 -22068.551709 47474.729665 16141.817622
0.61164 8.26329 17.45094 44.575876 -11761.234544 6870.304476
1.88139 9.53304 12.06384 1805.219684 -8120.305676 -1071.563880
3.15114 0.64479 13.85954 1687.380278 -9166.833774 1518.146853
4.42089 1.91454 15.65524 -1463.041053 -5378.493380 1619.495475
4.12886 1.13427 20.31760 -12871.833432 171968.665377-110737.971703
4.42089 1.91454 8.46997 -2208.988952 -10742.116740 1139.666848
3.15114 0.64479 10.26800 2823.792739 -7149.217890 -2133.749117
5.00373 1.99210 20.95249 -126372.800710-303728.129800-316548.534370
3.15114 0.64479 17.45094 -2571.783908 -9670.478079 2237.712962
4.42089 1.91454 12.06384 -2496.106842 -7161.175693 811.943722
3.15114 3.18429 13.85954 -3525.685724 -9205.540931 0.024709
4.42089 4.45404 15.65524 1172.239762 -10181.348898 1481.183844
3.75062 4.60753 20.35433 47681.442432 -82252.498176 -15761.719279
4.42089 4.45404 8.46997 970.063839 -8928.443667 -2257.966407
3.15114 3.18429 10.26800 320.397774 -9196.313744 -3394.381095
2.55751 4.11392 21.42692 8554.644916 7161.664474 -4515.977185
3.15114 3.18429 17.45094 28384.855901 -7695.489295 60433.462822
4.42089 4.45404 12.06384 176.283435 -9322.918866 773.046735
3.15114 5.72379 13.85954 2593.345328 -8704.180106 -576.507287
4.42089 6.99354 15.65524 -682.739714 -11363.786217 2312.358210
3.59438 5.01338 19.35418 117001.417406 63645.810663 -14638.816904
4.42089 6.99354 8.46997 320.308442 -9661.709176 341.747562
3.15114 5.72379 10.26800 486.311874 -9562.445065 -162.125691
3.00772 8.76339 20.60833 1773.312907 2038.031525 -8896.306042
3.15116 5.72379 17.45096 519.176886 -1019.746130 4597.899628
4.42089 6.99354 12.06384 1688.414963 -10589.325003 2080.834870
3.15114 8.26329 13.85954 644.026057 -7406.141181 -1482.946187
4.42089 9.53304 15.65524 729.071466 -9669.995183 -3419.951250
3.95054 7.55067 19.24033 -34992.743621 -19617.314627 -28475.007590
4.42089 9.53304 8.46997 -41.213446 -11350.585231 -1676.337864
3.15114 8.26329 10.26800 -500.620694 -8496.596919 2532.742990
4.75166 9.35484 20.33367 2149.071778 21186.883324 33923.479320
3.15115 8.26329 17.45094 50538.564437 -42903.244566 -19573.745335
4.42089 9.53304 12.06384 -540.981164 -5833.447512 -131.270365
5.69064 0.64479 13.85954 -1913.230528 -10557.330991 -3014.174456
6.96039 1.91454 15.65524 1928.415006 -6320.358782 5062.509574
4.99689 1.26946 20.72789 -243226.711676 982807.064613 346190.697062
6.96039 1.91454 8.46997 -742.757450 -9875.023031 -460.877208
5.69064 0.64479 10.26800 1908.637608 -10833.725534 5592.792456
6.95405 1.41525 20.73546 36938.611179 1760.163545 -55381.611331
5.69064 0.64479 17.45094 2143.814624 -9586.360309 3925.635716
6.96039 1.91454 12.06384 18.631998 -7275.269516 -334.222516
5.69064 3.18429 13.85954 7248.717932 -10618.807765 -1486.012953
6.96039 4.45404 15.65524 1794.368686 -7460.280717 -2450.729944
5.02773 2.82905 19.82280 -26077.322178 -12989.979523 -27478.229457
6.96039 4.45404 8.46997 1530.904064 -10914.590703 -2036.621807
5.69064 3.18429 10.26800 -204.610057 -7850.045157 -268.851389
8.14471 3.58579 19.51955 10867.858955 45626.135704 65898.391137
5.69064 3.18430 17.45096 2225.687451 -10147.440500 -1275.926679
6.96039 4.45404 12.06384 742.974876 -10219.950417 -1142.297619
5.69064 5.72379 13.85954 -4103.949532 -10539.756239 3751.785826
6.96039 6.99354 15.65524 -119.854968 -7939.695370 4569.464517
5.42477 7.21737 20.33643 -6208.029404 148641.450598 -58791.455358
6.96039 6.99354 8.46997 2046.348819 -9137.493608 -1615.576910
5.69064 5.72379 10.26800 1456.009016 -8457.339579 -4878.006642
7.71167 8.32690 19.17206 9774.587878 7076.993243 53796.551679
5.69064 5.72379 17.45098 438.700057 -8563.486378 -1833.924036
6.96039 6.99354 12.06384 2281.521495 -9231.058789 1497.714633
5.69064 8.26329 13.85954 -1798.821187 -9745.332697 1512.686306
6.96039 9.53304 15.65524 -1789.566963 -11698.523575 1889.667636
5.40691 8.22725 20.18040 126450.438543 -43315.485616 53145.006006
6.96039 9.53304 8.46997 2636.064281 -11273.686688 -902.293772
5.69064 8.26329 10.26800 1379.009761 -6335.071528 450.040084
6.63893 9.92905 19.35467 -697.377967 -8406.782127 -202.639021
5.69064 8.26328 17.45096 -32.560331 -8417.852032 -4131.139795
6.96039 9.53304 12.06384 -980.750015 -11267.965527 -3502.157570
8.23014 0.64479 13.85954 450.086769 -10450.785923 2908.916178
9.49989 1.91454 15.65524 1831.969417 -9276.550766 -566.512039
8.20776 1.19938 19.81381 -36175.327092 27839.380708 25520.779554
9.49989 1.91454 8.46997 -15637.550994 -17826.412227 -17298.327873
8.23014 0.64479 10.26800 957.930466 -13319.511508 1106.425127
8.93615 2.26159 21.00023 -3479.048637 -24244.540932 -9683.171981
8.23014 0.64479 17.45094 -505.793147 -16459.866141 -894.726569
9.49989 1.91454 12.06384 528.862728 -11228.275976 -1116.325231
8.23014 3.18429 13.85954 2659.300980 -6822.773395 3241.217427
9.49989 4.45404 15.65524 -650.551126 -10625.012330 2586.139108
8.82948 4.39629 19.27683 -71050.097625 5895.316820 52640.069806
9.49989 4.45404 8.46997 -2739.287134 -7613.840905 -2807.577765
8.23014 3.18429 10.26800 1537.303795 -8499.087035 -2866.703267
9.60217 4.05056 21.60330 -11768.880104 -26478.063891 8389.412268
8.23015 3.18429 17.45094 -3515.464783 -10246.850689 326.109862
9.49989 4.45404 12.06384 -1734.428197 -4088.317634 1063.504044
8.23014 5.72379 13.85954 -855.019245 -8761.376660 -298.714494
9.49989 6.99354 15.65524 1306.740008 -5385.222269 940.531684
8.61785 5.15191 21.08672 29759.169175 -10168.482327 -2511.908814
9.49989 6.99354 8.46997 7047.267559 -11394.427270 -1425.183227
8.23014 5.72379 10.26800 2023.470705 -8553.075710 -1800.229255
10.09857 6.69395 19.39754 1251.712170 -15027.858570 -1582.641281
8.23013 5.72379 17.45096 727.774640 -8754.531862 -1721.925018
9.49989 6.99354 12.06384 419.852045 -11272.189997 -1499.673306
8.23014 8.26329 13.85954 2696.871555 -11671.027069 -1029.365577
9.49989 9.53304 15.65524 -289.169438 -9480.690733 -1880.859962
7.67753 8.20981 20.40421 -33212.255965 -93066.290614 -31091.430647
9.49989 9.53304 8.46997 -3359.932424 -7671.665525 1625.105764
8.23014 8.26329 10.26800 -355.121814 -11628.491259 -2074.638585
8.46547 0.00102 19.44801 15992.057806 -13122.467508 42251.740006
8.23014 8.26329 17.45094 2966.926573 -8895.068318 -6647.387989
9.49989 9.53304 12.06384 -1852.980608 -6807.014694 -2135.806224
9.09770 1.37155 7.75654 1662.426436 -8648.787024 -9460.474043
1.49656 2.85904 23.42917 -4066.218012 -2847.668432 1483.831464
-----------------------------------------------------------------------------------
total drift: -67066.3366441188990.399451 4813.341711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6650275.3267432041 eV
energy without entropy= -6650275.3463254804 energy(sigma->0) = -6650275.33327063
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2971: real time 0.2970
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 2582.1428: real time 2585.4859
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 27.6 %
volume of typ 2: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.229 0.200 5.591 6.021
2 0.246 0.222 6.613 7.080
3 0.221 0.103 4.066 4.391
4 0.187 0.111 1.630 1.928
5 0.225 0.193 4.250 4.668
6 0.304 0.593 14.057 14.954
7 0.226 0.179 6.528 6.933
8 0.225 0.197 5.096 5.518
9 0.230 0.197 5.626 6.053
10 0.232 0.212 6.032 6.476
11 0.596 0.729 13.178 14.504
12 0.206 0.115 4.254 4.576
13 0.227 0.193 4.918 5.338
14 0.583 0.755 12.025 13.364
15 0.243 0.185 6.545 6.972
16 0.226 0.192 4.606 5.024
17 0.229 0.198 5.745 6.172
18 0.238 0.210 6.303 6.750
19 0.452 0.557 10.118 11.127
20 0.196 0.108 3.701 4.006
21 0.221 0.193 4.280 4.694
22 0.495 0.510 8.060 9.065
23 0.239 0.197 5.119 5.554
24 0.228 0.198 4.932 5.358
25 0.236 0.200 5.936 6.373
26 0.237 0.213 6.304 6.755
27 0.351 0.287 7.124 7.762
28 0.192 0.103 2.766 3.062
29 0.224 0.192 4.266 4.682
30 0.411 0.493 8.685 9.589
31 0.277 0.244 6.790 7.311
32 0.221 0.189 4.227 4.637
33 0.228 0.198 5.441 5.868
34 0.236 0.215 6.251 6.703
35 0.566 1.254 14.832 16.652
36 0.200 0.111 2.960 3.271
37 0.231 0.196 4.556 4.984
38 1.121 1.413 20.604 23.138
39 0.284 0.222 6.892 7.399
40 0.223 0.194 4.547 4.964
41 0.236 0.197 5.128 5.561
42 0.245 0.218 6.748 7.211
43 0.412 0.888 15.125 16.425
44 0.218 0.134 6.390 6.741
45 0.224 0.197 5.005 5.426
46 0.419 0.385 7.912 8.716
47 0.317 0.633 12.595 13.545
48 0.227 0.198 5.265 5.690
49 0.229 0.195 5.591 6.015
50 0.235 0.207 6.550 6.993
51 0.362 0.874 15.088 16.323
52 0.198 0.106 2.858 3.162
53 0.227 0.190 4.673 5.090
54 0.421 0.423 7.510 8.354
55 0.277 0.265 7.015 7.557
56 0.228 0.193 5.100 5.521
57 0.235 0.195 5.730 6.159
58 0.247 0.211 6.735 7.192
59 0.781 0.677 8.592 10.049
60 0.196 0.103 3.120 3.419
61 0.217 0.188 4.072 4.477
62 0.539 0.787 9.682 11.008
63 0.319 0.394 8.067 8.780
64 0.225 0.194 4.810 5.229
65 0.234 0.196 6.098 6.529
66 0.240 0.210 6.667 7.118
67 1.143 1.318 30.908 33.370
68 0.186 0.119 2.315 2.619
69 0.219 0.192 4.240 4.651
70 0.518 0.474 8.165 9.157
71 0.253 0.206 6.789 7.247
72 0.227 0.196 5.026 5.449
73 0.235 0.201 6.137 6.572
74 0.238 0.216 6.709 7.164
75 0.471 0.675 9.231 10.376
76 0.200 0.113 3.608 3.921
77 0.235 0.195 5.187 5.618
78 0.403 0.828 13.715 14.946
79 0.227 0.182 4.915 5.324
80 0.223 0.192 4.876 5.291
81 0.227 0.194 6.004 6.425
82 0.245 0.214 6.435 6.894
83 0.468 0.846 10.622 11.936
84 0.192 0.108 2.883 3.183
85 0.226 0.190 4.403 4.819
86 0.373 0.529 9.415 10.317
87 0.225 0.170 6.194 6.589
88 0.230 0.195 5.271 5.696
89 0.227 0.194 5.702 6.124
90 0.245 0.209 6.534 6.988
91 0.413 0.778 17.604 18.794
92 0.195 0.102 2.966 3.263
93 0.220 0.190 4.090 4.500
94 0.419 0.459 7.519 8.396
95 0.234 0.199 6.568 7.001
96 0.219 0.188 4.082 4.489
97 0.241 0.197 6.052 6.490
98 0.233 0.208 6.360 6.801
99 0.413 0.557 9.723 10.693
100 0.457 0.665 7.289 8.411
101 0.220 0.194 4.720 5.135
102 0.393 0.372 7.522 8.287
103 0.286 0.252 7.035 7.573
104 0.229 0.192 4.449 4.871
105 0.233 0.198 5.646 6.076
106 0.238 0.215 6.616 7.069
107 0.464 0.871 18.237 19.571
108 0.201 0.118 4.489 4.808
109 0.216 0.193 4.769 5.178
110 0.605 0.637 9.707 10.948
111 0.314 0.263 6.936 7.513
112 0.228 0.195 5.150 5.574
113 0.236 0.197 5.690 6.123
114 0.243 0.210 6.431 6.884
115 0.554 0.524 8.797 9.876
116 0.196 0.110 2.465 2.772
117 0.219 0.192 4.386 4.798
118 0.338 0.296 7.117 7.751
119 0.239 0.201 6.551 6.992
120 0.223 0.194 4.672 5.089
121 0.234 0.193 5.374 5.801
122 0.236 0.209 6.583 7.027
123 0.326 0.435 8.673 9.434
124 0.195 0.123 3.107 3.425
125 0.219 0.188 3.843 4.251
126 0.386 0.530 8.664 9.580
127 0.313 0.274 7.224 7.811
128 0.226 0.192 4.600 5.018
129 1.267 2.086 0.081 3.433
130 3.284 2.576 0.001 5.861
--------------------------------------------------
tot 42.69 44.66 874.66 962.01
total amount of memory used by VASP MPI-rank0 784880. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28819. kBytes
fftplans : 25797. kBytes
grid : 54960. kBytes
one-center: 2021. kBytes
wavefun : 643283. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2729.245
User time (sec): 2105.853
System time (sec): 623.391
Elapsed time (sec): 2742.735
Maximum memory used (kb): 1275472.
Average memory used (kb): 0.
Minor page faults: 756447
Major page faults: 0
Voluntary context switches: 56604