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 2021.12.05 17:11:23
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 0.062 0.062 0.469- 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 0.188 0.188 0.531- 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 0.062 0.062 0.702- 30 2.38 102 2.38 126 2.38 6 2.38 27 2.53 99 2.53 35 2.55 11 2.55
4 0.188 0.188 0.286- 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 0.062 0.062 0.347- 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 0.188 0.188 0.649- 43 2.38 11 2.38 35 2.38 3 2.38 47 2.45 15 2.46 39 2.46 7 2.46
14 2.54 38 2.54 102 2.54 30 2.54
7 0.062 0.062 0.592- 126 2.45 30 2.46 102 2.46 6 2.46 39 2.54 15 2.54 103 2.54 31 2.54
26 2.54 2 2.54 122 2.54 98 2.54
8 0.188 0.188 0.408- 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 0.062 0.312 0.469- 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 0.188 0.438 0.531- 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 0.062 0.313 0.702- 110 2.38 14 2.38 102 2.38 6 2.38 19 2.53 43 2.54 107 2.54 3 2.55
12 0.188 0.438 0.286- 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 0.062 0.312 0.347- 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 0.188 0.438 0.649- 11 2.38 51 2.38 19 2.38 43 2.38 55 2.45 47 2.45 23 2.46 15 2.46
46 2.54 6 2.54 22 2.54 110 2.54
15 0.062 0.312 0.592- 110 2.45 102 2.45 6 2.46 14 2.46 111 2.54 47 2.54 7 2.54 23 2.54
10 2.54 106 2.54 2 2.54 98 2.54
16 0.188 0.438 0.408- 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 0.062 0.562 0.469- 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 0.188 0.688 0.531- 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 0.062 0.562 0.702- 118 2.38 14 2.38 110 2.38 22 2.38 115 2.53 11 2.53 27 2.54 51 2.55
20 0.188 0.688 0.286- 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 0.062 0.562 0.347- 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 0.188 0.688 0.649- 59 2.38 51 2.38 27 2.38 19 2.38 63 2.45 55 2.45 31 2.46 23 2.46
54 2.54 30 2.54 14 2.54 118 2.54
23 0.062 0.562 0.592- 110 2.45 14 2.46 118 2.46 22 2.46 15 2.54 31 2.54 106 2.54 10 2.54
114 2.54 18 2.54 119 2.54 55 2.54
24 0.188 0.688 0.408- 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 0.062 0.812 0.469- 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 0.188 0.938 0.531- 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 0.062 0.813 0.702- 126 2.38 30 2.38 118 2.38 22 2.38 3 2.53 59 2.54 123 2.54 19 2.54
28 0.188 0.938 0.286- 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 0.062 0.812 0.347- 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 0.188 0.938 0.649- 27 2.38 35 2.38 3 2.38 59 2.38 39 2.45 63 2.45 7 2.46 31 2.46
62 2.54 22 2.54 6 2.54 126 2.54
31 0.062 0.812 0.592- 118 2.45 126 2.45 22 2.46 30 2.46 23 2.54 7 2.54 63 2.54 127 2.54
18 2.54 122 2.54 26 2.54 114 2.54
32 0.188 0.938 0.408- 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 0.312 0.062 0.469- 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 0.438 0.188 0.531- 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 0.313 0.062 0.702- 62 2.38 30 2.38 38 2.38 6 2.38 67 2.53 43 2.54 59 2.54 3 2.55
36 0.438 0.188 0.286- 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 0.312 0.062 0.347- 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 0.438 0.188 0.649- 35 2.38 75 2.38 67 2.38 43 2.38 79 2.45 47 2.45 71 2.46 39 2.46
46 2.54 6 2.54 70 2.54 62 2.54
39 0.312 0.062 0.592- 30 2.45 62 2.45 6 2.46 38 2.46 47 2.54 7 2.54 71 2.54 63 2.54
58 2.54 34 2.54 26 2.54 2 2.54
40 0.438 0.188 0.408- 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 0.312 0.312 0.469- 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 0.438 0.438 0.531- 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 0.312 0.312 0.702- 6 2.38 38 2.38 14 2.38 46 2.38 11 2.54 35 2.54 51 2.54 75 2.54
44 0.438 0.438 0.286- 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 0.312 0.312 0.347- 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 0.437 0.437 0.649- 75 2.38 51 2.38 83 2.38 43 2.38 47 2.45 79 2.45 55 2.45 87 2.45
38 2.54 14 2.54 78 2.54 54 2.55
47 0.312 0.312 0.592- 46 2.45 6 2.45 14 2.45 38 2.45 15 2.54 39 2.54 79 2.54 55 2.54
2 2.54 10 2.54 34 2.54 42 2.54
48 0.438 0.438 0.408- 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 0.312 0.562 0.469- 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 0.438 0.688 0.531- 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 0.313 0.562 0.702- 46 2.38 14 2.38 54 2.38 22 2.38 83 2.53 43 2.54 59 2.54 19 2.55
52 0.438 0.688 0.286- 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 0.312 0.562 0.347- 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 0.437 0.688 0.649- 59 2.38 83 2.38 91 2.38 51 2.38 63 2.45 95 2.45 55 2.46 87 2.46
62 2.53 22 2.54 86 2.54 46 2.55
55 0.313 0.563 0.592- 14 2.45 46 2.45 22 2.45 54 2.46 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 0.438 0.688 0.408- 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 0.312 0.812 0.469- 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 0.438 0.938 0.531- 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 0.312 0.812 0.702- 22 2.38 54 2.38 30 2.38 62 2.38 27 2.54 91 2.54 35 2.54 51 2.54
60 0.438 0.938 0.286- 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 0.312 0.812 0.347- 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 0.437 0.937 0.649- 91 2.38 35 2.38 67 2.38 59 2.38 63 2.45 95 2.45 39 2.45 71 2.45
54 2.53 30 2.54 94 2.54 38 2.54
63 0.313 0.812 0.592- 62 2.45 54 2.45 22 2.45 30 2.45 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 0.438 0.938 0.408- 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 0.562 0.062 0.469- 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 0.688 0.188 0.531- 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 0.562 0.062 0.702- 38 2.38 94 2.38 62 2.38 70 2.38 91 2.53 35 2.53 99 2.54 75 2.55
68 0.688 0.188 0.286- 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 0.562 0.062 0.347- 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 0.688 0.188 0.649- 107 2.38 99 2.38 75 2.38 67 2.38 111 2.45 103 2.45 79 2.46 71 2.46
102 2.54 78 2.54 94 2.54 38 2.54
71 0.562 0.062 0.592- 62 2.45 94 2.45 38 2.46 70 2.46 39 2.54 103 2.54 58 2.54 90 2.54
34 2.54 66 2.54 79 2.54 95 2.54
72 0.688 0.188 0.408- 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 0.562 0.312 0.469- 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 0.688 0.438 0.531- 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 0.563 0.313 0.702- 46 2.38 78 2.38 38 2.38 70 2.38 83 2.54 107 2.54 43 2.54 67 2.55
76 0.688 0.438 0.286- 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 0.562 0.312 0.347- 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 0.688 0.438 0.649- 75 2.38 115 2.38 107 2.38 83 2.38 119 2.45 111 2.45 87 2.46 79 2.46
110 2.54 70 2.54 86 2.54 46 2.54
79 0.562 0.313 0.592- 38 2.45 46 2.45 70 2.46 78 2.46 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 0.688 0.438 0.408- 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 0.562 0.562 0.469- 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 0.688 0.688 0.531- 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 0.562 0.563 0.702- 54 2.38 78 2.38 46 2.38 86 2.38 51 2.53 75 2.54 91 2.54 115 2.55
84 0.688 0.688 0.286- 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 0.562 0.562 0.347- 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 0.688 0.688 0.649- 123 2.37 115 2.38 91 2.38 83 2.38 127 2.45 119 2.46 95 2.46 87 2.46
118 2.54 94 2.54 78 2.54 54 2.54
87 0.562 0.563 0.592- 46 2.45 78 2.46 54 2.46 86 2.46 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 0.688 0.688 0.408- 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 0.562 0.812 0.469- 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 0.688 0.938 0.531- 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 0.562 0.813 0.702- 62 2.38 94 2.38 54 2.38 86 2.38 67 2.53 59 2.54 123 2.54 83 2.54
92 0.688 0.938 0.286- 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 0.562 0.812 0.347- 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 0.688 0.938 0.649- 91 2.38 99 2.38 67 2.38 123 2.38 103 2.45 127 2.45 71 2.45 95 2.46
86 2.54 126 2.54 70 2.54 62 2.54
95 0.562 0.812 0.592- 62 2.45 54 2.45 86 2.46 94 2.46 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 0.688 0.938 0.408- 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 0.812 0.062 0.469- 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 0.938 0.188 0.531- 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 0.813 0.062 0.702- 126 2.38 102 2.38 94 2.38 70 2.38 3 2.53 107 2.54 123 2.54 67 2.54
100 0.938 0.188 0.286- 4 2.54 68 2.54 108 2.54 124 2.54 101 2.54 13 2.54 109 2.54 5 2.54
101 0.812 0.062 0.347- 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 0.938 0.188 0.649- 99 2.38 11 2.38 107 2.38 3 2.38 15 2.45 111 2.45 7 2.46 103 2.46
110 2.54 70 2.54 6 2.54 126 2.54
103 0.812 0.062 0.592- 126 2.45 94 2.45 70 2.45 102 2.46 111 2.54 7 2.54 71 2.54 127 2.54
66 2.54 122 2.54 98 2.54 90 2.54
104 0.938 0.188 0.408- 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 0.812 0.312 0.469- 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 0.938 0.438 0.531- 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 0.812 0.312 0.702- 70 2.38 102 2.38 78 2.38 110 2.38 75 2.54 99 2.54 115 2.54 11 2.54
108 0.938 0.438 0.286- 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 0.812 0.312 0.347- 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 0.937 0.437 0.649- 115 2.38 11 2.38 19 2.38 107 2.38 111 2.45 119 2.45 15 2.45 23 2.45
78 2.54 102 2.54 14 2.54 118 2.54
111 0.813 0.312 0.592- 110 2.45 70 2.45 102 2.45 78 2.45 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 0.938 0.438 0.408- 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 0.812 0.562 0.469- 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 0.938 0.688 0.531- 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 0.813 0.562 0.702- 110 2.38 78 2.38 118 2.38 86 2.38 19 2.53 107 2.54 123 2.54 83 2.55
116 0.938 0.688 0.286- 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 0.812 0.562 0.347- 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 0.938 0.688 0.649- 27 2.38 115 2.38 19 2.38 123 2.38 31 2.45 127 2.45 23 2.46 119 2.46
86 2.54 126 2.54 22 2.54 110 2.54
119 0.812 0.563 0.592- 110 2.45 78 2.45 86 2.46 118 2.46 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 0.938 0.688 0.408- 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 0.812 0.812 0.469- 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 0.938 0.938 0.531- 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 0.812 0.812 0.702- 86 2.37 118 2.38 94 2.38 126 2.38 99 2.54 27 2.54 91 2.54 115 2.54
124 0.938 0.938 0.286- 28 2.54 92 2.54 100 2.54 116 2.54 29 2.54 101 2.54 5 2.54 125 2.54
125 0.812 0.812 0.347- 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 0.937 0.937 0.649- 27 2.38 99 2.38 3 2.38 123 2.38 127 2.45 103 2.45 31 2.45 7 2.45
118 2.54 94 2.54 102 2.54 30 2.54
127 0.812 0.812 0.592- 86 2.45 126 2.45 118 2.45 94 2.45 119 2.54 95 2.54 103 2.54 31 2.54
82 2.54 114 2.54 90 2.54 122 2.54
128 0.938 0.938 0.408- 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 0.448 0.496 0.955- 130 1.12
130 0.546 0.545 0.955- 129 1.12
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)
0.062500000 0.062500000 0.469425110
0.187500000 0.187500000 0.530574890
0.062342200 0.062360250 0.701767530
0.187500000 0.187500000 0.285891470
0.062500000 0.062500000 0.347120750
0.187644020 0.187702580 0.648759400
0.062500000 0.062500000 0.591724690
0.187500000 0.187500000 0.408275310
0.062500000 0.312500000 0.469425110
0.187500000 0.437500000 0.530574890
0.062428130 0.312993070 0.701766250
0.187500000 0.437500000 0.285891470
0.062500000 0.312500000 0.347120750
0.187737240 0.437621840 0.648711610
0.062500000 0.312500000 0.591724690
0.187500000 0.437500000 0.408275310
0.062500000 0.562500000 0.469425110
0.187500000 0.687500000 0.530574890
0.062334580 0.562420540 0.701770290
0.187500000 0.687500000 0.285891470
0.062500000 0.562500000 0.347120750
0.187779220 0.687653180 0.648747970
0.062500000 0.562500000 0.591724690
0.187500000 0.687500000 0.408275310
0.062500000 0.812500000 0.469425110
0.187500000 0.937500000 0.530574890
0.062415670 0.812890830 0.701754250
0.187500000 0.937500000 0.285891470
0.062500000 0.812500000 0.347120750
0.187709560 0.937586230 0.648720080
0.062500000 0.812500000 0.591724690
0.187500000 0.937500000 0.408275310
0.312500000 0.062500000 0.469425110
0.437500000 0.187500000 0.530574890
0.312893720 0.062407170 0.701762220
0.437500000 0.187500000 0.285891470
0.312500000 0.062500000 0.347120750
0.437609540 0.187757110 0.648721140
0.312500000 0.062500000 0.591724690
0.437500000 0.187500000 0.408275310
0.312500000 0.312500000 0.469425110
0.437500000 0.437500000 0.530574890
0.312359600 0.312366060 0.701870380
0.437500000 0.437500000 0.285891470
0.312500000 0.312500000 0.347120750
0.437389440 0.437329760 0.648647340
0.312499940 0.312499970 0.591724660
0.437500000 0.437500000 0.408275310
0.312500000 0.562500000 0.469425110
0.437500000 0.687500000 0.530574890
0.312897670 0.562334820 0.701792990
0.437500000 0.687500000 0.285891470
0.312500000 0.562500000 0.347120750
0.437474280 0.687906130 0.648726440
0.312501320 0.562500040 0.591725330
0.437500000 0.687500000 0.408275310
0.312500000 0.812500000 0.469425110
0.437500000 0.937500000 0.530574890
0.312401260 0.812382470 0.701880760
0.437500000 0.937500000 0.285891470
0.312500000 0.812500000 0.347120750
0.437440290 0.937367920 0.648625140
0.312500060 0.812499940 0.591724710
0.437500000 0.937500000 0.408275310
0.562500000 0.062500000 0.469425110
0.687500000 0.187500000 0.530574890
0.562339160 0.062401030 0.701781200
0.687500000 0.187500000 0.285891470
0.562500000 0.062500000 0.347120750
0.687724970 0.187637650 0.648724210
0.562500000 0.062500000 0.591724690
0.687500000 0.187500000 0.408275310
0.562500000 0.312500000 0.469425110
0.687500000 0.437500000 0.530574890
0.562553600 0.312964120 0.701756660
0.687500000 0.437500000 0.285891470
0.562500000 0.312500000 0.347120750
0.687784180 0.437587540 0.648737260
0.562499990 0.312501300 0.591725290
0.687500000 0.437500000 0.408275310
0.562500000 0.562500000 0.469425110
0.687500000 0.687500000 0.530574890
0.562332530 0.562604010 0.701753670
0.687500000 0.687500000 0.285891470
0.562500000 0.562500000 0.347120750
0.687888150 0.687858320 0.648744070
0.562499980 0.562500100 0.591726120
0.687500000 0.687500000 0.408275310
0.562500000 0.812500000 0.469425110
0.687500000 0.937500000 0.530574890
0.562400290 0.812981000 0.701801790
0.687500000 0.937500000 0.285891470
0.562500000 0.812500000 0.347120750
0.687649640 0.937572180 0.648701620
0.562499990 0.812498670 0.591725350
0.687500000 0.937500000 0.408275310
0.812500000 0.062500000 0.469425110
0.937500000 0.187500000 0.530574890
0.812854630 0.062414520 0.701770480
0.937500000 0.187500000 0.285891470
0.812500000 0.062500000 0.347120750
0.937537840 0.187729070 0.648726200
0.812500000 0.062500000 0.591724690
0.937500000 0.187500000 0.408275310
0.812500000 0.312500000 0.469425110
0.937500000 0.437500000 0.530574890
0.812404400 0.312360810 0.701880050
0.937500000 0.437500000 0.285891470
0.812500000 0.312500000 0.347120750
0.937411200 0.437412720 0.648612780
0.812500070 0.312499960 0.591724650
0.937500000 0.437500000 0.408275310
0.812500000 0.562500000 0.469425110
0.937500000 0.687500000 0.530574890
0.812984650 0.562335400 0.701789070
0.937500000 0.687500000 0.285891470
0.812500000 0.562500000 0.347120750
0.937548360 0.687749460 0.648709600
0.812498690 0.562500050 0.591725320
0.937500000 0.687500000 0.408275310
0.812500000 0.812500000 0.469425110
0.937500000 0.937500000 0.530574890
0.812409220 0.812438040 0.701879830
0.937500000 0.937500000 0.285891470
0.812500000 0.812500000 0.347120750
0.937398580 0.937443870 0.648631070
0.812499940 0.812499940 0.591724710
0.937500000 0.937500000 0.408275310
0.448072150 0.496355110 0.954908540
0.546489220 0.545486650 0.954901470
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)
0.06250000 0.06250000 0.46942511
0.18750000 0.18750000 0.53057489
0.06234220 0.06236025 0.70176753
0.18750000 0.18750000 0.28589147
0.06250000 0.06250000 0.34712075
0.18764402 0.18770258 0.64875940
0.06250000 0.06250000 0.59172469
0.18750000 0.18750000 0.40827531
0.06250000 0.31250000 0.46942511
0.18750000 0.43750000 0.53057489
0.06242813 0.31299307 0.70176625
0.18750000 0.43750000 0.28589147
0.06250000 0.31250000 0.34712075
0.18773724 0.43762184 0.64871161
0.06250000 0.31250000 0.59172469
0.18750000 0.43750000 0.40827531
0.06250000 0.56250000 0.46942511
0.18750000 0.68750000 0.53057489
0.06233458 0.56242054 0.70177029
0.18750000 0.68750000 0.28589147
0.06250000 0.56250000 0.34712075
0.18777922 0.68765318 0.64874797
0.06250000 0.56250000 0.59172469
0.18750000 0.68750000 0.40827531
0.06250000 0.81250000 0.46942511
0.18750000 0.93750000 0.53057489
0.06241567 0.81289083 0.70175425
0.18750000 0.93750000 0.28589147
0.06250000 0.81250000 0.34712075
0.18770956 0.93758623 0.64872008
0.06250000 0.81250000 0.59172469
0.18750000 0.93750000 0.40827531
0.31250000 0.06250000 0.46942511
0.43750000 0.18750000 0.53057489
0.31289372 0.06240717 0.70176222
0.43750000 0.18750000 0.28589147
0.31250000 0.06250000 0.34712075
0.43760954 0.18775711 0.64872114
0.31250000 0.06250000 0.59172469
0.43750000 0.18750000 0.40827531
0.31250000 0.31250000 0.46942511
0.43750000 0.43750000 0.53057489
0.31235960 0.31236606 0.70187038
0.43750000 0.43750000 0.28589147
0.31250000 0.31250000 0.34712075
0.43738944 0.43732976 0.64864734
0.31249994 0.31249997 0.59172466
0.43750000 0.43750000 0.40827531
0.31250000 0.56250000 0.46942511
0.43750000 0.68750000 0.53057489
0.31289767 0.56233482 0.70179299
0.43750000 0.68750000 0.28589147
0.31250000 0.56250000 0.34712075
0.43747428 0.68790613 0.64872644
0.31250132 0.56250004 0.59172533
0.43750000 0.68750000 0.40827531
0.31250000 0.81250000 0.46942511
0.43750000 0.93750000 0.53057489
0.31240126 0.81238247 0.70188076
0.43750000 0.93750000 0.28589147
0.31250000 0.81250000 0.34712075
0.43744029 0.93736792 0.64862514
0.31250006 0.81249994 0.59172471
0.43750000 0.93750000 0.40827531
0.56250000 0.06250000 0.46942511
0.68750000 0.18750000 0.53057489
0.56233916 0.06240103 0.70178120
0.68750000 0.18750000 0.28589147
0.56250000 0.06250000 0.34712075
0.68772497 0.18763765 0.64872421
0.56250000 0.06250000 0.59172469
0.68750000 0.18750000 0.40827531
0.56250000 0.31250000 0.46942511
0.68750000 0.43750000 0.53057489
0.56255360 0.31296412 0.70175666
0.68750000 0.43750000 0.28589147
0.56250000 0.31250000 0.34712075
0.68778418 0.43758754 0.64873726
0.56249999 0.31250130 0.59172529
0.68750000 0.43750000 0.40827531
0.56250000 0.56250000 0.46942511
0.68750000 0.68750000 0.53057489
0.56233253 0.56260401 0.70175367
0.68750000 0.68750000 0.28589147
0.56250000 0.56250000 0.34712075
0.68788815 0.68785832 0.64874407
0.56249998 0.56250010 0.59172612
0.68750000 0.68750000 0.40827531
0.56250000 0.81250000 0.46942511
0.68750000 0.93750000 0.53057489
0.56240029 0.81298100 0.70180179
0.68750000 0.93750000 0.28589147
0.56250000 0.81250000 0.34712075
0.68764964 0.93757218 0.64870162
0.56249999 0.81249867 0.59172535
0.68750000 0.93750000 0.40827531
0.81250000 0.06250000 0.46942511
0.93750000 0.18750000 0.53057489
0.81285463 0.06241452 0.70177048
0.93750000 0.18750000 0.28589147
0.81250000 0.06250000 0.34712075
0.93753784 0.18772907 0.64872620
0.81250000 0.06250000 0.59172469
0.93750000 0.18750000 0.40827531
0.81250000 0.31250000 0.46942511
0.93750000 0.43750000 0.53057489
0.81240440 0.31236081 0.70188005
0.93750000 0.43750000 0.28589147
0.81250000 0.31250000 0.34712075
0.93741120 0.43741272 0.64861278
0.81250007 0.31249996 0.59172465
0.93750000 0.43750000 0.40827531
0.81250000 0.56250000 0.46942511
0.93750000 0.68750000 0.53057489
0.81298465 0.56233540 0.70178907
0.93750000 0.68750000 0.28589147
0.81250000 0.56250000 0.34712075
0.93754836 0.68774946 0.64870960
0.81249869 0.56250005 0.59172532
0.93750000 0.68750000 0.40827531
0.81250000 0.81250000 0.46942511
0.93750000 0.93750000 0.53057489
0.81240922 0.81243804 0.70187983
0.93750000 0.93750000 0.28589147
0.81250000 0.81250000 0.34712075
0.93739858 0.93744387 0.64863107
0.81249994 0.81249994 0.59172471
0.93750000 0.93750000 0.40827531
0.44807215 0.49635511 0.95490854
0.54648922 0.54548665 0.95490147
position of ions in cartesian coordinates (Angst):
0.63487500 0.63487500 13.78495001
1.90462500 1.90462500 15.58064999
0.63327207 0.63345542 20.60782458
1.90462500 1.90462500 8.39537455
0.63487500 0.63487500 10.19340910
1.90608796 1.90668281 19.05120904
0.63487500 0.63487500 17.37635056
1.90462500 1.90462500 11.98924944
0.63487500 3.17437500 13.78495001
1.90462500 4.44412500 15.58064999
0.63414494 3.17938361 20.60778699
1.90462500 4.44412500 8.39537455
0.63487500 3.17437500 10.19340910
1.90703488 4.44536265 19.04980565
0.63487500 3.17437500 17.37635056
1.90462500 4.44412500 11.98924944
0.63487500 5.71387500 13.78495001
1.90462500 6.98362500 15.58064999
0.63319466 5.71306785 20.60790563
1.90462500 6.98362500 8.39537455
0.63487500 5.71387500 10.19340910
1.90746132 6.98518100 19.05087339
0.63487500 5.71387500 17.37635056
1.90462500 6.98362500 11.98924944
0.63487500 8.25337500 13.78495001
1.90462500 9.52312500 15.58064999
0.63401838 8.25734505 20.60743460
1.90462500 9.52312500 8.39537455
0.63487500 8.25337500 10.19340910
1.90675371 9.52400092 19.05005438
0.63487500 8.25337500 17.37635056
1.90462500 9.52312500 11.98924944
3.17437500 0.63487500 13.78495001
4.44412500 1.90462500 15.58064999
3.17837441 0.63393203 20.60766865
4.44412500 1.90462500 8.39537455
3.17437500 0.63487500 10.19340910
4.44523771 1.90723672 19.05008551
3.17437500 0.63487500 17.37635056
4.44412500 1.90462500 11.98924944
3.17437500 3.17437500 13.78495001
4.44412500 4.44412500 15.58064999
3.17294882 3.17301444 20.61084483
4.44412500 4.44412500 8.39537455
3.17437500 3.17437500 10.19340910
4.44300193 4.44239570 19.04791833
3.17437439 3.17437470 17.37634968
4.44412500 4.44412500 11.98924944
3.17437500 5.71387500 13.78495001
4.44412500 6.98362500 15.58064999
3.17841453 5.71219710 20.60857223
4.44412500 6.98362500 8.39537455
3.17437500 5.71387500 10.19340910
4.44386374 6.98775047 19.05024115
3.17438841 5.71387541 17.37636935
4.44412500 6.98362500 11.98924944
3.17437500 8.25337500 13.78495001
4.44412500 9.52312500 15.58064999
3.17337200 8.25218113 20.61114965
4.44412500 9.52312500 8.39537455
3.17437500 8.25337500 10.19340910
4.44351847 9.52178333 19.04726641
3.17437561 8.25337439 17.37635114
4.44412500 9.52312500 11.98924944
5.71387500 0.63487500 13.78495001
6.98362500 1.90462500 15.58064999
5.71224119 0.63386966 20.60822601
6.98362500 1.90462500 8.39537455
5.71387500 0.63487500 10.19340910
6.98591025 1.90602325 19.05017566
5.71387500 0.63487500 17.37635056
6.98362500 1.90462500 11.98924944
5.71387500 3.17437500 13.78495001
6.98362500 4.44412500 15.58064999
5.71441947 3.17908953 20.60750537
6.98362500 4.44412500 8.39537455
5.71387500 3.17437500 10.19340910
6.98651170 4.44501423 19.05055888
5.71387490 3.17438821 17.37636818
6.98362500 4.44412500 11.98924944
5.71387500 5.71387500 13.78495001
6.98362500 6.98362500 15.58064999
5.71217384 5.71493153 20.60741757
6.98362500 6.98362500 8.39537455
5.71387500 5.71387500 10.19340910
6.98756783 6.98726481 19.05075886
5.71387480 5.71387602 17.37639255
6.98362500 6.98362500 11.98924944
5.71387500 8.25337500 13.78495001
6.98362500 9.52312500 15.58064999
5.71286215 8.25826100 20.60883064
6.98362500 9.52312500 8.39537455
5.71387500 8.25337500 10.19340910
6.98514504 9.52385820 19.04951229
5.71387490 8.25336149 17.37636994
6.98362500 9.52312500 11.98924944
8.25337500 0.63487500 13.78495001
9.52312500 1.90462500 15.58064999
8.25697733 0.63400669 20.60791121
9.52312500 1.90462500 8.39537455
8.25337500 0.63487500 10.19340910
9.52350938 1.90695189 19.05023410
8.25337500 0.63487500 17.37635056
9.52312500 1.90462500 11.98924944
8.25337500 3.17437500 13.78495001
9.52312500 4.44412500 15.58064999
8.25240390 3.17296111 20.61112880
9.52312500 4.44412500 8.39537455
8.25337500 3.17437500 10.19340910
9.52222297 4.44323841 19.04690345
8.25337571 3.17437459 17.37634938
9.52312500 4.44412500 11.98924944
8.25337500 5.71387500 13.78495001
9.52312500 6.98362500 15.58064999
8.25829807 5.71220299 20.60845711
9.52312500 6.98362500 8.39537455
8.25337500 5.71387500 10.19340910
9.52361624 6.98615901 19.04974663
8.25336169 5.71387551 17.37636906
9.52312500 6.98362500 11.98924944
8.25337500 8.25337500 13.78495001
9.52312500 9.52312500 15.58064999
8.25245286 8.25274561 20.61112234
9.52312500 9.52312500 8.39537455
8.25337500 8.25337500 10.19340910
9.52209478 9.52255483 19.04744055
8.25337439 8.25337439 17.37635114
9.52312500 9.52312500 11.98924944
4.55151690 5.04197521 28.04146222
5.55123750 5.54105339 28.04125461
--------------------------------------------------------------------------------------------------------
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 784892. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 28831. kBytes
fftplans : 25797. kBytes
grid : 54960. kBytes
one-center: 2021. kBytes
wavefun : 643283. kBytes
INWAV: cpu time 0.0001: real time 0.0001
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 1160 (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 0.0227: real time 0.0227
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.3355: real time 0.3354
SETDIJ: cpu time 0.0566: real time 0.0566
EDDAV: cpu time 48.3440: real time 48.5603
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 48.7409: real time 48.9570
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.8835101E+04 (-0.4345888E+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 = 669907.92270765
-Hartree energ DENC = -773697.10376482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2140.67020001
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = 0.00545693
eigenvalues EBANDS = 10308.35031227
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8835.10125135 eV
energy without entropy = 8835.09579441 energy(sigma->0) = 8835.09943237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 48.1021: real time 48.3795
DOS: cpu time 0.0025: real time 0.0025
--------------------------------------------
LOOP: cpu time 48.1049: real time 48.3823
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.8874651E+04 (-0.8571549E+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 = 669907.92270765
-Hartree energ DENC = -773697.10376482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2140.67020001
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.01938172
eigenvalues EBANDS = 1433.72412386
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.54977571 eV
energy without entropy = -39.53039399 energy(sigma->0) = -39.54331514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 48.8069: real time 49.2287
DOS: cpu time 0.0029: real time 0.0029
--------------------------------------------
LOOP: cpu time 48.8102: real time 49.2320
eigenvalue-minimisations : 5804
total energy-change (2. order) :-0.8559133E+03 (-0.7482772E+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 = 669907.92270765
-Hartree energ DENC = -773697.10376482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2140.67020001
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.11888173
eigenvalues EBANDS = 577.91031143
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -895.46308815 eV
energy without entropy = -895.34420642 energy(sigma->0) = -895.42346090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 70.2133: real time 70.2591
DOS: cpu time 0.0033: real time 0.0033
--------------------------------------------
LOOP: cpu time 70.2170: real time 70.2628
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.1043711E+03 (-0.9617761E+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 = 669907.92270765
-Hartree energ DENC = -773697.10376482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2140.67020001
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.03733050
eigenvalues EBANDS = 473.45768408
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.83416427 eV
energy without entropy = -999.79683378 energy(sigma->0) = -999.82172077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 63.8190: real time 63.8708
DOS: cpu time 0.0027: real time 0.0027
CHARGE: cpu time 1.0753: real time 1.0831
MIXING: cpu time 0.0097: real time 0.0097
--------------------------------------------
LOOP: cpu time 64.9072: real time 64.9667
eigenvalue-minimisations : 8568
total energy-change (2. order) :-0.6806213E+01 (-0.6393903E+01)
number of electron 1162.0000689 magnetization
augmentation part 585.8693045 magnetization
Broyden mixing:
rms(total) = 0.10976E+02 rms(broyden)= 0.10975E+02
rms(prec ) = 0.11762E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -773697.10376482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2140.67020001
PAW double counting = 92699.30925546 -99489.52583102
entropy T*S EENTRO = -0.01921380
eigenvalues EBANDS = 466.63335437
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1006.64037728 eV
energy without entropy = -1006.62116348 energy(sigma->0) = -1006.63397268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3033: real time 0.3032
SETDIJ: cpu time 0.0554: real time 0.0554
EDDAV: cpu time 74.8897: real time 74.9567
DOS: cpu time 0.0023: real time 0.0023
CHARGE: cpu time 1.0793: real time 1.0877
MIXING: cpu time 0.0105: real time 0.0105
--------------------------------------------
LOOP: cpu time 76.3411: real time 76.4163
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1702078E+04 (-0.6872923E+03)
number of electron 1162.0000670 magnetization
augmentation part 642.6402297 magnetization
Broyden mixing:
rms(total) = 0.45544E+02 rms(broyden)= 0.45544E+02
rms(prec ) = 0.61832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0511
0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -773173.57469524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2013.17165620
PAW double counting = 99790.10489116 -105852.57955140
entropy T*S EENTRO = -0.04093433
eigenvalues EBANDS = -2359.19516039
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2708.71817148 eV
energy without entropy = -2708.67723715 energy(sigma->0) = -2708.70452671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.2959: real time 0.2958
SETDIJ: cpu time 0.0564: real time 0.0564
EDDAV: cpu time 61.8668: real time 61.9228
DOS: cpu time 0.0044: real time 0.0044
CHARGE: cpu time 1.0695: real time 1.0777
MIXING: cpu time 0.0107: real time 0.0107
--------------------------------------------
LOOP: cpu time 63.3042: real time 63.3683
eigenvalue-minimisations : 8256
total energy-change (2. order) : 0.1560838E+04 (-0.5622643E+03)
number of electron 1162.0000699 magnetization
augmentation part 691.7086495 magnetization
Broyden mixing:
rms(total) = 0.19941E+02 rms(broyden)= 0.19941E+02
rms(prec ) = 0.24950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1415
0.2010 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -772701.15782962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2012.94647762
PAW double counting = 100465.51975789 -106548.57515269
entropy T*S EENTRO = 0.32733731
eigenvalues EBANDS = -1250.33685148
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1147.88063846 eV
energy without entropy = -1148.20797577 energy(sigma->0) = -1147.98975089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.3039: real time 0.3040
SETDIJ: cpu time 0.0562: real time 0.0562
EDDAV: cpu time 69.7011: real time 69.7611
DOS: cpu time 0.0031: real time 0.0031
CHARGE: cpu time 1.0743: real time 1.0835
MIXING: cpu time 0.0111: real time 0.0111
--------------------------------------------
LOOP: cpu time 71.1503: real time 71.2196
eigenvalue-minimisations : 9676
total energy-change (2. order) :-0.4358170E+03 (-0.3506064E+03)
number of electron 1161.9999941 magnetization
augmentation part 691.8668570 magnetization
Broyden mixing:
rms(total) = 0.29054E+02 rms(broyden)= 0.29054E+02
rms(prec ) = 0.41484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1697
0.3208 0.1341 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -770592.22862932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2022.55758857
PAW double counting = 101997.34107039 -108206.81215910
entropy T*S EENTRO = 0.14760969
eigenvalues EBANDS = -3678.09876395
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1583.69766120 eV
energy without entropy = -1583.84527089 energy(sigma->0) = -1583.74686443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.3044: real time 0.3044
SETDIJ: cpu time 0.0558: real time 0.0558
EDDAV: cpu time 67.3355: real time 67.3884
DOS: cpu time 0.0024: real time 0.0024
CHARGE: cpu time 1.0663: real time 1.0737
MIXING: cpu time 0.0125: real time 0.0125
--------------------------------------------
LOOP: cpu time 68.7775: real time 68.8379
eigenvalue-minimisations : 9208
total energy-change (2. order) :-0.1583670E+03 (-0.5417872E+03)
number of electron 1162.0000884 magnetization
augmentation part 666.0733890 magnetization
Broyden mixing:
rms(total) = 0.31625E+02 rms(broyden)= 0.31625E+02
rms(prec ) = 0.41800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1643
0.4313 0.0871 0.0871 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -771837.05051305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2034.79185646
PAW double counting = 103815.95053390 -110183.23013382
entropy T*S EENTRO = -0.03945018
eigenvalues EBANDS = -2445.88253710
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1742.06462128 eV
energy without entropy = -1742.02517111 energy(sigma->0) = -1742.05147123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.2977: real time 0.2977
SETDIJ: cpu time 0.0579: real time 0.0579
EDDAV: cpu time 59.1893: real time 59.2485
DOS: cpu time 0.0048: real time 0.0048
CHARGE: cpu time 1.0760: real time 1.0876
MIXING: cpu time 0.0142: real time 0.0142
--------------------------------------------
LOOP: cpu time 60.6404: real time 60.7112
eigenvalue-minimisations : 7776
total energy-change (2. order) : 0.5858366E+03 (-0.1785200E+03)
number of electron 1162.0001190 magnetization
augmentation part 674.2329472 magnetization
Broyden mixing:
rms(total) = 0.21566E+02 rms(broyden)= 0.21566E+02
rms(prec ) = 0.24593E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1946
0.3602 0.3602 0.1012 0.1012 0.0500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2326.73294518
Ewald energy TEWEN = 669907.92270765
-Hartree energ DENC = -772338.37130444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2040.92893591
PAW double counting = 106356.31134253 -112857.60896510
entropy T*S EENTRO = -0.09542098
eigenvalues EBANDS = -1230.78821623
atomic energy EATOM = 104638.73996969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1156.22800581 eV
energy without entropy = -1156.13258482 energy(sigma->0) = -1156.19619881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.3067: real time 0.3066
SETDIJ: cpu time 0.0559: real time 0.0559