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 2021.12.10 01:00:31
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- 75 0.92 6 2.41 25 2.54 33 2.54 9 2.54 97 2.54 26 2.54 2 2.54
98 2.54 122 2.54 32 2.54 104 2.54 8 2.54 128 2.54 3 2.68
2 0.185 0.188 0.533- 3 2.35 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 0.018 0.052 0.562- 7 1.05 122 1.66 98 1.83 26 2.22 103 2.32 2 2.35 31 2.63 1 2.68
4 0.185 0.188 0.288- 107 1.52 110 2.26 59 2.42 46 2.45 28 2.54 100 2.54 36 2.54 12 2.54
13 2.54 37 2.54 45 2.54 5 2.54
5 0.060 0.063 0.350- 110 0.71 46 2.33 37 2.54 13 2.54 101 2.54 29 2.54 8 2.54 104 2.54
32 2.54 128 2.54 28 2.54 100 2.54 124 2.54 4 2.54 59 2.57
6 0.990 0.840 0.459- 25 0.86 128 1.81 121 1.89 75 1.92 120 2.16 1 2.41 122 2.47 32 2.63
114 2.73
7 0.060 0.063 0.594- 3 1.05 15 2.54 31 2.54 39 2.54 103 2.54 26 2.54 98 2.54 2 2.54
122 2.54
8 0.185 0.188 0.411- 75 2.53 32 2.54 40 2.54 16 2.54 104 2.54 1 2.54 41 2.54 9 2.54
33 2.54 5 2.54 45 2.54 37 2.54 13 2.54 110 2.76
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- 35 2.22 18 2.54 2 2.54 42 2.54 106 2.54 47 2.54 9 2.54 17 2.54
49 2.54 41 2.54 15 2.54 23 2.54 55 2.54
11 0.710 0.498 0.536- 74 0.66 82 1.96 119 2.11 99 2.15 113 2.23 106 2.37 87 2.39 81 2.50
43 2.55 111 2.74
12 0.185 0.438 0.288- 107 1.76 20 2.54 44 2.54 4 2.54 108 2.54 45 2.54 53 2.54 21 2.54
13 2.54
13 0.060 0.313 0.350- 59 1.89 110 2.05 45 2.54 5 2.54 109 2.54 21 2.54 104 2.54 16 2.54
8 2.54 112 2.54 108 2.54 12 2.54 100 2.54 4 2.54 46 2.57
14 0.597 0.158 0.936-
15 0.060 0.313 0.594- 35 1.49 111 2.54 47 2.54 23 2.54 7 2.54 2 2.54 98 2.54 106 2.54
10 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- 91 2.06 27 2.19 10 2.54 50 2.54 26 2.54 114 2.54 17 2.54 57 2.54
25 2.54 49 2.54 31 2.54 23 2.54 63 2.54 55 2.54 83 2.54
19 0.098 0.286 0.869- 115 2.74
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 0.636 0.749 0.894-
23 0.060 0.563 0.594- 35 1.18 31 2.54 15 2.54 10 2.54 18 2.54 106 2.54 114 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- 6 0.86 75 2.25 17 2.54 57 2.54 1 2.54 121 2.54 26 2.54 114 2.54
18 2.54 122 2.54 120 2.54 32 2.54 24 2.54 128 2.54 27 2.60
26 0.185 0.938 0.533- 27 0.95 3 2.22 91 2.39 2 2.54 58 2.54 18 2.54 122 2.54 57 2.54
25 2.54 1 2.54 33 2.54 7 2.54 39 2.54 31 2.54 63 2.54
27 0.258 0.889 0.522- 26 0.95 57 1.73 91 1.87 58 1.90 18 2.19 63 2.33 33 2.36 83 2.44
25 2.60 50 2.74
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 0.582 0.236 0.472- 73 0.81 65 1.77 72 2.14 66 2.14 40 2.38 34 2.38 105 2.45
31 0.060 0.813 0.594- 7 2.54 23 2.54 63 2.54 127 2.54 18 2.54 114 2.54 122 2.54 26 2.54
3 2.63
32 0.185 0.938 0.411- 75 2.04 24 2.54 64 2.54 8 2.54 128 2.54 57 2.54 1 2.54 25 2.54
33 2.54 61 2.54 5 2.54 37 2.54 29 2.54 6 2.63
33 0.310 0.063 0.472- 27 2.36 1 2.54 41 2.54 57 2.54 65 2.54 26 2.54 2 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- 30 2.38 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 0.095 0.455 0.602- 23 1.18 15 1.49 10 2.22 55 2.46 106 2.59 47 2.63
36 0.435 0.188 0.288- 107 1.89 44 2.54 60 2.54 68 2.54 4 2.54 45 2.54 69 2.54 77 2.54
37 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 0.906 0.248 0.160-
39 0.310 0.063 0.594- 47 2.54 7 2.54 71 2.54 63 2.54 2 2.54 58 2.54 26 2.54 34 2.54
40 0.435 0.188 0.411- 30 2.38 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 0.798 0.477 0.617- 119 1.10 111 1.79 11 2.55 87 2.65 74 2.74
44 0.435 0.438 0.288- 107 2.09 36 2.54 52 2.54 76 2.54 12 2.54 45 2.54 77 2.54 85 2.54
53 2.54
45 0.310 0.313 0.350- 107 1.69 37 2.54 53 2.54 77 2.54 13 2.54 48 2.54 16 2.54 8 2.54
40 2.54 36 2.54 4 2.54 12 2.54 44 2.54
46 0.945 0.166 0.291- 100 0.26 59 0.89 110 1.70 124 2.31 5 2.33 101 2.44 4 2.45 13 2.57
68 2.65 109 2.67 108 2.77
47 0.310 0.313 0.594- 15 2.54 39 2.54 79 2.54 55 2.54 2 2.54 10 2.54 34 2.54 42 2.54
35 2.63
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- 91 1.73 83 2.06 58 2.54 82 2.54 18 2.54 42 2.54 57 2.54 49 2.54
89 2.54 81 2.54 63 2.54 55 2.54 95 2.54 87 2.54 27 2.74
51 0.671 0.980 0.337- 69 1.46 92 1.48 101 1.70 93 2.06 96 2.22 125 2.24 68 2.55
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 0.300 0.109 0.063-
55 0.310 0.563 0.594- 83 2.27 91 2.40 35 2.46 123 2.48 87 2.54 63 2.54 47 2.54 50 2.54
42 2.54 23 2.54 18 2.54 10 2.54
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- 27 1.73 25 2.54 33 2.54 49 2.54 89 2.54 18 2.54 50 2.54 58 2.54
26 2.54 56 2.54 32 2.54 64 2.54 24 2.54
58 0.435 0.938 0.533- 27 1.90 91 2.12 83 2.43 50 2.54 26 2.54 90 2.54 34 2.54 33 2.54
89 2.54 57 2.54 65 2.54 39 2.54 71 2.54 63 2.54 95 2.54
59 0.957 0.247 0.301- 100 0.74 46 0.89 110 1.86 13 1.89 108 1.99 109 2.17 4 2.42 5 2.57
101 2.78
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 0.710 0.797 0.992-
63 0.310 0.813 0.594- 83 0.57 91 0.88 123 1.19 86 2.01 27 2.33 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- 30 1.77 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- 30 2.14 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 0.009 0.565 0.723- 126 1.66
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
51 2.55 46 2.65
69 0.560 0.063 0.350- 51 1.46 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 0.679 0.765 0.096-
71 0.560 0.063 0.594- 39 2.54 103 2.54 58 2.54 66 2.54 90 2.54 34 2.54 79 2.54 95 2.54
72 0.685 0.188 0.411- 30 2.14 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- 30 0.81 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- 11 0.66 99 2.28 66 2.54 82 2.54 42 2.54 106 2.54 81 2.54 105 2.54
73 2.54 113 2.54 111 2.54 79 2.54 119 2.54 87 2.54 43 2.74
75 0.033 0.021 0.446- 1 0.92 128 1.66 6 1.92 32 2.04 104 2.23 25 2.25 97 2.42 8 2.53
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 0.627 0.754 0.767-
79 0.560 0.313 0.594- 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- 99 2.04 72 2.54 88 2.54 48 2.54 112 2.54 81 2.54 105 2.54 73 2.54
113 2.54 109 2.54 85 2.54 77 2.54 117 2.54
81 0.560 0.563 0.472- 99 2.34 11 2.50 73 2.54 89 2.54 49 2.54 113 2.54 82 2.54 50 2.54
42 2.54 74 2.54 88 2.54 56 2.54 80 2.54 48 2.54
82 0.685 0.688 0.533- 11 1.96 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 0.353 0.782 0.589- 63 0.57 91 0.66 123 1.18 50 2.06 95 2.14 86 2.21 55 2.27 58 2.43
27 2.44 18 2.54
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 0.295 0.773 0.661- 123 1.18 63 2.01 83 2.21
87 0.560 0.563 0.594- 11 2.39 95 2.54 55 2.54 119 2.54 79 2.54 50 2.54 82 2.54 42 2.54
74 2.54 43 2.65
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 99 2.67
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 0.334 0.784 0.567- 83 0.66 63 0.88 50 1.73 123 1.83 27 1.87 18 2.06 58 2.12 26 2.39
55 2.40 95 2.45
92 0.685 0.938 0.288- 51 1.48 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- 51 2.06 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 0.421 0.261 0.716- 118 1.87
95 0.560 0.813 0.594- 83 2.14 123 2.27 91 2.45 87 2.54 63 2.54 127 2.54 50 2.54 82 2.54
71 2.54 58 2.54 90 2.54
96 0.685 0.938 0.411- 51 2.22 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- 75 2.42 65 2.54 1 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- 3 1.83 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 0.782 0.505 0.467- 113 0.67 105 1.97 80 2.04 11 2.15 74 2.28 81 2.34 112 2.36 106 2.58
88 2.67
100 0.935 0.188 0.288- 46 0.26 59 0.74 110 1.88 68 2.54 108 2.54 4 2.54 124 2.54 13 2.54
109 2.54 5 2.54 101 2.54
101 0.810 0.063 0.350- 51 1.70 110 2.32 46 2.44 69 2.54 109 2.54 5 2.54 125 2.54 72 2.54
96 2.54 104 2.54 128 2.54 100 2.54 124 2.54 92 2.54 68 2.54 59 2.78
102 0.483 0.465 0.174-
103 0.810 0.063 0.594- 3 2.32 111 2.54 71 2.54 7 2.54 127 2.54 98 2.54 66 2.54 122 2.54
90 2.54
104 0.935 0.188 0.411- 75 2.23 110 2.46 8 2.54 72 2.54 112 2.54 128 2.54 105 2.54 1 2.54
9 2.54 97 2.54 109 2.54 5 2.54 101 2.54 13 2.54
105 0.810 0.313 0.472- 99 1.97 30 2.45 73 2.54 97 2.54 9 2.54 113 2.54 98 2.54 74 2.54
106 2.54 66 2.54 104 2.54 80 2.54 112 2.54 72 2.54
106 0.935 0.438 0.533- 11 2.37 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 99 2.58 35 2.59
107 0.286 0.298 0.293- 4 1.52 45 1.69 12 1.76 36 1.89 44 2.09
108 0.935 0.438 0.288- 59 1.99 12 2.54 76 2.54 100 2.54 116 2.54 13 2.54 109 2.54 21 2.54
117 2.54 46 2.77
109 0.810 0.313 0.350- 59 2.17 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 46 2.67
110 0.030 0.117 0.338- 5 0.71 46 1.70 59 1.86 100 1.88 13 2.05 4 2.26 101 2.32 104 2.46
124 2.51 8 2.76
111 0.810 0.313 0.594- 43 1.79 15 2.54 103 2.54 98 2.54 79 2.54 119 2.54 106 2.54 66 2.54
74 2.54 11 2.74
112 0.935 0.438 0.411- 99 2.36 80 2.54 16 2.54 104 2.54 120 2.54 9 2.54 105 2.54 113 2.54
17 2.54 109 2.54 13 2.54 117 2.54 21 2.54
113 0.810 0.563 0.472- 99 0.67 11 2.23 81 2.54 17 2.54 105 2.54 121 2.54 82 2.54 106 2.54
114 2.54 74 2.54 112 2.54 88 2.54 120 2.54 80 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 6 2.73
115 0.120 0.103 0.802- 130 1.99 19 2.74
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 0.421 0.441 0.730- 94 1.87
119 0.810 0.563 0.594- 43 1.10 11 2.11 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- 6 2.16 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- 6 1.89 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- 3 1.66 6 2.47 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 0.363 0.780 0.629- 86 1.18 83 1.18 63 1.19 91 1.83 95 2.27 55 2.48
124 0.935 0.938 0.288- 46 2.31 110 2.51 92 2.54 100 2.54 28 2.54 116 2.54 101 2.54 29 2.54
5 2.54 125 2.54
125 0.810 0.813 0.350- 51 2.24 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 0.100 0.444 0.744- 67 1.66
127 0.810 0.813 0.594- 119 2.54 95 2.54 31 2.54 103 2.54 82 2.54 114 2.54 90 2.54 122 2.54
128 0.935 0.938 0.411- 75 1.66 6 1.81 32 2.54 96 2.54 104 2.54 120 2.54 97 2.54 25 2.54
1 2.54 121 2.54 5 2.54 29 2.54 101 2.54 125 2.54
129 0.815 0.833 0.713-
130 0.147 0.987 0.855- 115 1.99
-----------------------------------------------------------------------------
| |
| 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
0.017904120 0.051649310 0.562051300
0.185213110 0.188476110 0.288431570
0.060213110 0.063476110 0.349660850
0.989916500 0.839922900 0.458735690
0.060213110 0.063476110 0.594264790
0.185213110 0.188476110 0.410815410
0.060213110 0.313476110 0.471965210
0.185213110 0.438476110 0.533114990
0.709804670 0.497688670 0.535728410
0.185213110 0.438476110 0.288431570
0.060213110 0.313476110 0.349660850
0.596688150 0.157831170 0.936192750
0.060213110 0.313476110 0.594264790
0.185213110 0.438476110 0.410815410
0.060213110 0.563476110 0.471965210
0.185213110 0.688476110 0.533114990
0.097544420 0.286021750 0.869483920
0.185213110 0.688476110 0.288431570
0.060213110 0.563476110 0.349660850
0.636055900 0.749450500 0.893510150
0.060213110 0.563476110 0.594264790
0.185213110 0.688476110 0.410815410
0.060213110 0.813476110 0.471965210
0.185213110 0.938476110 0.533114990
0.257649080 0.888921460 0.521722970
0.185213110 0.938476110 0.288431570
0.060213110 0.813476110 0.349660850
0.581639330 0.236185810 0.471890990
0.060213110 0.813476110 0.594264790
0.185213110 0.938476110 0.410815410
0.310213110 0.063476110 0.471965210
0.435213110 0.188476110 0.533114990
0.094840360 0.454620330 0.601841580
0.435213110 0.188476110 0.288431570
0.310213110 0.063476110 0.349660850
0.906129950 0.247718240 0.160256860
0.310213110 0.063476110 0.594264790
0.435213110 0.188476110 0.410815410
0.310213110 0.313476110 0.471965210
0.435213110 0.438476110 0.533114990
0.797738400 0.477259280 0.616740790
0.435213110 0.438476110 0.288431570
0.310213110 0.313476110 0.349660850
0.945499380 0.165852400 0.290666590
0.310213050 0.313476080 0.594264760
0.435213110 0.438476110 0.410815410
0.310213110 0.563476110 0.471965210
0.435213110 0.688476110 0.533114990
0.670686140 0.979844840 0.336623480
0.435213110 0.688476110 0.288431570
0.310213110 0.563476110 0.349660850
0.300166880 0.109042840 0.063459440
0.310214430 0.563476150 0.594265430
0.435213110 0.688476110 0.410815410
0.310213110 0.813476110 0.471965210
0.435213110 0.938476110 0.533114990
0.956930050 0.246876380 0.301267930
0.435213110 0.938476110 0.288431570
0.310213110 0.813476110 0.349660850
0.710113270 0.796500870 0.991673940
0.310213170 0.813476050 0.594264810
0.435213110 0.938476110 0.410815410
0.560213110 0.063476110 0.471965210
0.685213110 0.188476110 0.533114990
0.008509410 0.564596640 0.722796550
0.685213110 0.188476110 0.288431570
0.560213110 0.063476110 0.349660850
0.678799460 0.764869360 0.095958870
0.560213110 0.063476110 0.594264790
0.685213110 0.188476110 0.410815410
0.560213110 0.313476110 0.471965210
0.685213110 0.438476110 0.533114990
0.032691520 0.020608050 0.446260280
0.685213110 0.438476110 0.288431570
0.560213110 0.313476110 0.349660850
0.627117700 0.753754540 0.766664930
0.560213100 0.313477410 0.594265390
0.685213110 0.438476110 0.410815410
0.560213110 0.563476110 0.471965210
0.685213110 0.688476110 0.533114990
0.352978360 0.781719720 0.588568670
0.685213110 0.688476110 0.288431570
0.560213110 0.563476110 0.349660850
0.294800630 0.772584250 0.660874020
0.560213090 0.563476210 0.594266220
0.685213110 0.688476110 0.410815410
0.560213110 0.813476110 0.471965210
0.685213110 0.938476110 0.533114990
0.333837140 0.784497930 0.567044670
0.685213110 0.938476110 0.288431570
0.560213110 0.813476110 0.349660850
0.421224340 0.260572100 0.716280530
0.560213100 0.813474780 0.594265450
0.685213110 0.938476110 0.410815410
0.810213110 0.063476110 0.471965210
0.935213110 0.188476110 0.533114990
0.782483280 0.505303470 0.466948060
0.935213110 0.188476110 0.288431570
0.810213110 0.063476110 0.349660850
0.483201530 0.465425940 0.174275020
0.810213110 0.063476110 0.594264790
0.935213110 0.188476110 0.410815410
0.810213110 0.313476110 0.471965210
0.935213110 0.438476110 0.533114990
0.285804340 0.297819840 0.292985650
0.935213110 0.438476110 0.288431570
0.810213110 0.313476110 0.349660850
0.029841790 0.116670830 0.337732620
0.810213180 0.313476070 0.594264750
0.935213110 0.438476110 0.410815410
0.810213110 0.563476110 0.471965210
0.935213110 0.688476110 0.533114990
0.119837190 0.102674560 0.801577450
0.935213110 0.688476110 0.288431570
0.810213110 0.563476110 0.349660850
0.420707050 0.440500700 0.729740050
0.810211800 0.563476160 0.594265420
0.935213110 0.688476110 0.410815410
0.810213110 0.813476110 0.471965210
0.935213110 0.938476110 0.533114990
0.363267780 0.779642460 0.628569310
0.935213110 0.938476110 0.288431570
0.810213110 0.813476110 0.349660850
0.100230120 0.444109580 0.743987470
0.810213050 0.813476050 0.594264810
0.935213110 0.938476110 0.410815410
0.815214660 0.832603180 0.712782870
0.146931870 0.987138600 0.855397910
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
0.01790412 0.05164931 0.56205130
0.18521311 0.18847611 0.28843157
0.06021311 0.06347611 0.34966085
0.98991650 0.83992290 0.45873569
0.06021311 0.06347611 0.59426479
0.18521311 0.18847611 0.41081541
0.06021311 0.31347611 0.47196521
0.18521311 0.43847611 0.53311499
0.70980467 0.49768867 0.53572841
0.18521311 0.43847611 0.28843157
0.06021311 0.31347611 0.34966085
0.59668815 0.15783117 0.93619275
0.06021311 0.31347611 0.59426479
0.18521311 0.43847611 0.41081541
0.06021311 0.56347611 0.47196521
0.18521311 0.68847611 0.53311499
0.09754442 0.28602175 0.86948392
0.18521311 0.68847611 0.28843157
0.06021311 0.56347611 0.34966085
0.63605590 0.74945050 0.89351015
0.06021311 0.56347611 0.59426479
0.18521311 0.68847611 0.41081541
0.06021311 0.81347611 0.47196521
0.18521311 0.93847611 0.53311499
0.25764908 0.88892146 0.52172297
0.18521311 0.93847611 0.28843157
0.06021311 0.81347611 0.34966085
0.58163933 0.23618581 0.47189099
0.06021311 0.81347611 0.59426479
0.18521311 0.93847611 0.41081541
0.31021311 0.06347611 0.47196521
0.43521311 0.18847611 0.53311499
0.09484036 0.45462033 0.60184158
0.43521311 0.18847611 0.28843157
0.31021311 0.06347611 0.34966085
0.90612995 0.24771824 0.16025686
0.31021311 0.06347611 0.59426479
0.43521311 0.18847611 0.41081541
0.31021311 0.31347611 0.47196521
0.43521311 0.43847611 0.53311499
0.79773840 0.47725928 0.61674079
0.43521311 0.43847611 0.28843157
0.31021311 0.31347611 0.34966085
0.94549938 0.16585240 0.29066659
0.31021305 0.31347608 0.59426476
0.43521311 0.43847611 0.41081541
0.31021311 0.56347611 0.47196521
0.43521311 0.68847611 0.53311499
0.67068614 0.97984484 0.33662348
0.43521311 0.68847611 0.28843157
0.31021311 0.56347611 0.34966085
0.30016688 0.10904284 0.06345944
0.31021443 0.56347615 0.59426543
0.43521311 0.68847611 0.41081541
0.31021311 0.81347611 0.47196521
0.43521311 0.93847611 0.53311499
0.95693005 0.24687638 0.30126793
0.43521311 0.93847611 0.28843157
0.31021311 0.81347611 0.34966085
0.71011327 0.79650087 0.99167394
0.31021317 0.81347605 0.59426481
0.43521311 0.93847611 0.41081541
0.56021311 0.06347611 0.47196521
0.68521311 0.18847611 0.53311499
0.00850941 0.56459664 0.72279655
0.68521311 0.18847611 0.28843157
0.56021311 0.06347611 0.34966085
0.67879946 0.76486936 0.09595887
0.56021311 0.06347611 0.59426479
0.68521311 0.18847611 0.41081541
0.56021311 0.31347611 0.47196521
0.68521311 0.43847611 0.53311499
0.03269152 0.02060805 0.44626028
0.68521311 0.43847611 0.28843157
0.56021311 0.31347611 0.34966085
0.62711770 0.75375454 0.76666493
0.56021310 0.31347741 0.59426539
0.68521311 0.43847611 0.41081541
0.56021311 0.56347611 0.47196521
0.68521311 0.68847611 0.53311499
0.35297836 0.78171972 0.58856867
0.68521311 0.68847611 0.28843157
0.56021311 0.56347611 0.34966085
0.29480063 0.77258425 0.66087402
0.56021309 0.56347621 0.59426622
0.68521311 0.68847611 0.41081541
0.56021311 0.81347611 0.47196521
0.68521311 0.93847611 0.53311499
0.33383714 0.78449793 0.56704467
0.68521311 0.93847611 0.28843157
0.56021311 0.81347611 0.34966085
0.42122434 0.26057210 0.71628053
0.56021310 0.81347478 0.59426545
0.68521311 0.93847611 0.41081541
0.81021311 0.06347611 0.47196521
0.93521311 0.18847611 0.53311499
0.78248328 0.50530347 0.46694806
0.93521311 0.18847611 0.28843157
0.81021311 0.06347611 0.34966085
0.48320153 0.46542594 0.17427502
0.81021311 0.06347611 0.59426479
0.93521311 0.18847611 0.41081541
0.81021311 0.31347611 0.47196521
0.93521311 0.43847611 0.53311499
0.28580434 0.29781984 0.29298565
0.93521311 0.43847611 0.28843157
0.81021311 0.31347611 0.34966085
0.02984179 0.11667083 0.33773262
0.81021318 0.31347607 0.59426475
0.93521311 0.43847611 0.41081541
0.81021311 0.56347611 0.47196521
0.93521311 0.68847611 0.53311499
0.11983719 0.10267456 0.80157745
0.93521311 0.68847611 0.28843157
0.81021311 0.56347611 0.34966085
0.42070705 0.44050070 0.72974005
0.81021180 0.56347616 0.59426542
0.93521311 0.68847611 0.41081541
0.81021311 0.81347611 0.47196521
0.93521311 0.93847611 0.53311499
0.36326778 0.77964246 0.62856931
0.93521311 0.93847611 0.28843157
0.81021311 0.81347611 0.34966085
0.10023012 0.44410958 0.74398747
0.81021305 0.81347605 0.59426481
0.93521311 0.93847611 0.41081541
0.81521466 0.83260318 0.71278287
0.14693187 0.98713860 0.85539791
position of ions in cartesian coordinates (Angst):
0.61164477 0.64479033 13.85954157
1.88139477 1.91454033 15.65524155
0.18187005 0.52465369 16.50497366
1.88139477 1.91454033 8.46996611
0.61164477 0.64479033 10.26800066
10.05557181 8.53193682 13.47104878
0.61164477 0.64479033 17.45094212
1.88139477 1.91454033 12.06384100
0.61164477 3.18429033 13.85954157
1.88139477 4.45404033 15.65524155
7.21019584 5.05552151 15.73198620
1.88139477 4.45404033 8.46996611
0.61164477 3.18429033 10.26800066
6.06115823 1.60324902 27.49186182
0.61164477 3.18429033 17.45094212
1.88139477 4.45404033 12.06384100
0.61164477 5.72379033 13.85954157
1.88139477 6.99354033 15.65524155
0.99085622 2.90540894 25.53291700
1.88139477 6.99354033 8.46996611
0.61164477 5.72379033 10.26800066
6.46105583 7.61291818 26.23846166
0.61164477 5.72379033 17.45094212
1.88139477 6.99354033 12.06384100
0.61164477 8.26329033 13.85954157
1.88139477 9.53304033 15.65524155
2.61719935 9.02966419 15.32070805
1.88139477 9.53304033 8.46996611
0.61164477 8.26329033 10.26800066
5.90829231 2.39917546 13.85736206
0.61164477 8.26329033 17.45094212
1.88139477 9.53304033 12.06384100
3.15114477 0.64479033 13.85954157
4.42089477 1.91454033 15.65524155
0.96338838 4.61803331 17.67343910
4.42089477 1.91454033 8.46996611
3.15114477 0.64479033 10.26800066
9.20446803 2.51632188 4.70603885
3.15114477 0.64479033 17.45094212
4.42089477 1.91454033 12.06384100
3.15114477 3.18429033 13.85954157
4.42089477 4.45404033 15.65524155
8.10342667 4.84799977 18.11096334
4.42089477 4.45404033 8.46996611
3.15114477 3.18429033 10.26800066
9.60438270 1.68472868 8.53559882
3.15114416 3.18429002 17.45094124
4.42089477 4.45404033 12.06384100
3.15114477 5.72379033 13.85954157
4.42089477 6.99354033 15.65524155
6.81282981 9.95326388 9.88515046
4.42089477 6.99354033 8.46996611
3.15114477 5.72379033 10.26800066
3.04909517 1.10765717 1.86352453
3.15115818 5.72379073 17.45096091
4.42089477 6.99354033 12.06384100
3.15114477 8.26329033 13.85954157
4.42089477 9.53304033 15.65524155
9.72049545 2.50777027 8.84691353
4.42089477 9.53304033 8.46996611
3.15114477 8.26329033 10.26800066
7.21333060 8.09085584 29.12110025
3.15114538 8.26328972 17.45094270
4.42089477 9.53304033 12.06384100
5.69064477 0.64479033 13.85954157
6.96039477 1.91454033 15.65524155
0.08643859 5.73517267 21.22535437
6.96039477 1.91454033 8.46996611
5.69064477 0.64479033 10.26800066
6.89524491 7.76954296 2.81788979
5.69064477 0.64479033 17.45094212
6.96039477 1.91454033 12.06384100
5.69064477 3.18429033 13.85954157
6.96039477 4.45404033 15.65524155
0.33208046 0.20933657 13.10470088
6.96039477 4.45404033 8.46996611
5.69064477 3.18429033 10.26800066
6.37026160 7.65663862 22.51357567
5.69064467 3.18430353 17.45095974
6.96039477 4.45404033 12.06384100
5.69064477 5.72379033 13.85954157
6.96039477 6.99354033 15.65524155
3.58555418 7.94070892 17.28367214
6.96039477 6.99354033 8.46996611
5.69064477 5.72379033 10.26800066
2.99458480 7.84791081 19.40696212
5.69064457 5.72379134 17.45098411
6.96039477 6.99354033 12.06384100
5.69064477 8.26329033 13.85954157
6.96039477 9.53304033 15.65524155
3.39111767 7.96892997 16.65160696
6.96039477 9.53304033 8.46996611
5.69064477 8.26329033 10.26800066
4.27879685 2.64689139 21.03400753
5.69064467 8.26327682 17.45096150
6.96039477 9.53304033 12.06384100
8.23014477 0.64479033 13.85954157
9.49989477 1.91454033 15.65524155
7.94846516 5.13287265 13.71220995
9.49989477 1.91454033 8.46996611
8.23014477 0.64479033 10.26800066
4.90836114 4.72779670 5.11769053
8.23014477 0.64479033 17.45094212
9.49989477 1.91454033 12.06384100
8.23014477 3.18429033 13.85954157
9.49989477 4.45404033 15.65524155
2.90320049 3.02525393 8.60369940
9.49989477 4.45404033 8.46996611
8.23014477 3.18429033 10.26800066
0.30313290 1.18514229 9.91772103
8.23014548 3.18428992 17.45094094
9.49989477 4.45404033 12.06384100
8.23014477 5.72379033 13.85954157
9.49989477 6.99354033 15.65524155
1.21730618 1.04296818 23.53880277
9.49989477 6.99354033 8.46996611
8.23014477 5.72379033 10.26800066
4.27354221 4.47460611 21.42925441
8.23013146 5.72379083 17.45096062
9.49989477 6.99354033 12.06384100
8.23014477 8.26329033 13.85954157
9.49989477 9.53304033 15.65524155
3.69007411 7.91960811 18.45831493
9.49989477 9.53304033 8.46996611
8.23014477 8.26329033 10.26800066
1.01813756 4.51126511 21.84763845
8.23014416 8.26328972 17.45094270
9.49989477 9.53304033 12.06384100
8.28095052 8.45758310 20.93129665
1.49253394 10.02735390 25.11927287
--------------------------------------------------------------------------------------------------------
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 784906. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28845. 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 2168
Maximum index for augmentation-charges 1163 (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 0.3023: real time 0.3023
SETDIJ: cpu time 0.0530: real time 0.0530
EDDAV: cpu time 30.4294: real time 30.4782
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 30.7883: real time 30.8371
eigenvalue-minimisations : 5992
total energy-change (2. order) : 0.1233509E+05 (-0.4752076E+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 = 663224.15781099
-Hartree energ DENC = -757744.63818461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2208.86238431
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.00084955
eigenvalues EBANDS = 4471.45103289
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12335.08853333 eV
energy without entropy = 12335.08938288 energy(sigma->0) = 12335.08881651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 13 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------