vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.28 19:36:18
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = AlN-Co-AlN interface optimization (test-2)
PREC = Normal
ENCUT = 400.000
IBRION = 1
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.16 1.18 0.75
NPAR = 3
POTCAR: PAW_PBE Co 02Aug2007
POTCAR: PAW_PBE Al 04Jan2001
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 Al 04Jan2001
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
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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 Al 04Jan2001 :
energy of atom 2 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: AlN-Co-AlN interface optimization (test-
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 0.152 0.970 0.365- 6 2.49 8 2.49 125 2.51 25 2.51 130 2.51 132 2.51 11 2.52 12 2.52
161 2.53 49 2.53 33 2.58 169 2.58
2 0.030 0.894 0.635- 5 2.49 7 2.49 26 2.51 126 2.51 29 2.51 31 2.51 53 2.52 55 2.52
50 2.53 9 2.53 34 2.58 170 2.58
3 0.152 0.970 0.473- 4 2.49 6 2.49 127 2.51 27 2.51 128 2.51 130 2.51 10 2.52 11 2.52
162 2.53 51 2.53 35 2.58 171 2.58
4 0.030 0.894 0.527- 3 2.49 5 2.49 28 2.51 128 2.51 27 2.51 29 2.51 51 2.52 53 2.52
52 2.53 10 2.53 36 2.58 172 2.58
5 0.152 0.970 0.581- 2 2.49 4 2.49 129 2.51 29 2.51 128 2.51 126 2.51 9 2.52 10 2.52
163 2.53 53 2.53 37 2.58 173 2.58
6 0.030 0.894 0.419- 1 2.49 3 2.49 30 2.51 130 2.51 25 2.51 27 2.51 51 2.52 49 2.52
54 2.53 11 2.53 38 2.58 174 2.58
7 0.152 0.970 0.690- 297 1.65 2 2.49 131 2.51 31 2.51 126 2.51 9 2.52 164 2.53 55 2.53
175 2.58 39 2.58
8 0.030 0.894 0.310- 184 2.49 1 2.49 32 2.51 132 2.51 25 2.51 49 2.52 56 2.53 12 2.53
40 2.58 176 2.58
9 0.303 0.939 0.635- 163 2.49 164 2.49 134 2.51 34 2.51 37 2.51 39 2.51 5 2.52 7 2.52
2 2.53 13 2.53 42 2.58 126 2.58
10 0.303 0.939 0.527- 162 2.49 163 2.49 136 2.51 36 2.51 35 2.51 37 2.51 3 2.52 5 2.52
4 2.53 14 2.53 44 2.58 128 2.58
11 0.303 0.939 0.419- 161 2.49 162 2.49 138 2.51 38 2.51 33 2.51 35 2.51 1 2.52 3 2.52
6 2.53 15 2.53 46 2.58 130 2.58
12 0.303 0.939 0.310- 161 2.49 140 2.51 40 2.51 33 2.51 1 2.52 8 2.53 16 2.53 48 2.58
132 2.58 192 2.61
13 0.576 0.985 0.635- 167 2.49 168 2.49 42 2.51 142 2.51 45 2.51 47 2.51 163 2.52 164 2.52
170 2.53 9 2.53 50 2.58 134 2.58
14 0.576 0.985 0.527- 166 2.49 167 2.49 44 2.51 144 2.51 43 2.51 45 2.51 162 2.52 163 2.52
172 2.53 10 2.53 52 2.58 136 2.58
15 0.576 0.985 0.419- 165 2.49 166 2.49 46 2.51 146 2.51 41 2.51 43 2.51 161 2.52 162 2.52
174 2.53 11 2.53 54 2.58 138 2.58
16 0.576 0.985 0.310- 165 2.49 48 2.51 148 2.51 41 2.51 161 2.52 176 2.53 12 2.53 56 2.58
140 2.58 288 2.74
17 0.788 0.742 0.365- 22 2.49 24 2.49 49 2.51 57 2.51 54 2.51 56 2.51 30 2.52 32 2.52
81 2.53 25 2.53 65 2.58 41 2.58
18 0.667 0.667 0.635- 21 2.49 23 2.49 50 2.51 58 2.51 61 2.51 63 2.51 85 2.52 87 2.52
26 2.53 82 2.53 42 2.58 66 2.58
19 0.788 0.742 0.473- 20 2.49 22 2.49 51 2.51 59 2.51 52 2.51 54 2.51 28 2.52 30 2.52
83 2.53 27 2.53 67 2.58 43 2.58
20 0.667 0.667 0.527- 19 2.49 21 2.49 52 2.51 60 2.51 59 2.51 61 2.51 83 2.52 85 2.52
28 2.53 84 2.53 44 2.58 68 2.58
21 0.788 0.742 0.581- 18 2.49 20 2.49 53 2.51 61 2.51 50 2.51 52 2.51 26 2.52 28 2.52
85 2.53 29 2.53 69 2.58 45 2.58
22 0.667 0.667 0.419- 17 2.49 19 2.49 54 2.51 62 2.51 59 2.51 57 2.51 81 2.52 83 2.52
30 2.53 86 2.53 46 2.58 70 2.58
23 0.788 0.742 0.690- 337 2.19 321 2.22 18 2.49 55 2.51 63 2.51 50 2.51 26 2.52 87 2.53
31 2.53 71 2.58 47 2.58
24 0.667 0.667 0.310- 17 2.49 56 2.51 64 2.51 57 2.51 81 2.52 32 2.53 88 2.53 48 2.58
72 2.58 208 2.63
25 0.061 0.788 0.365- 30 2.49 32 2.49 65 2.51 1 2.51 6 2.51 8 2.51 38 2.52 40 2.52
33 2.53 17 2.53 49 2.58 73 2.58
26 0.939 0.712 0.635- 29 2.49 31 2.49 2 2.51 66 2.51 69 2.51 71 2.51 21 2.52 23 2.52
18 2.53 34 2.53 74 2.58 50 2.58
27 0.061 0.788 0.473- 28 2.49 30 2.49 67 2.51 3 2.51 4 2.51 6 2.51 36 2.52 38 2.52
35 2.53 19 2.53 51 2.58 75 2.58
28 0.939 0.712 0.527- 27 2.49 29 2.49 4 2.51 68 2.51 67 2.51 69 2.51 19 2.52 21 2.52
20 2.53 36 2.53 76 2.58 52 2.58
29 0.061 0.788 0.581- 26 2.49 28 2.49 69 2.51 5 2.51 2 2.51 4 2.51 36 2.52 34 2.52
37 2.53 21 2.53 53 2.58 77 2.58
30 0.939 0.712 0.419- 25 2.49 27 2.49 6 2.51 70 2.51 67 2.51 65 2.51 19 2.52 17 2.52
22 2.53 38 2.53 78 2.58 54 2.58
31 0.061 0.788 0.690- 321 1.96 26 2.49 71 2.51 7 2.51 2 2.51 34 2.52 39 2.53 23 2.53
55 2.58 79 2.58
32 0.939 0.712 0.310- 25 2.49 8 2.51 72 2.51 65 2.51 17 2.52 24 2.53 40 2.53 80 2.58
56 2.58
33 0.333 0.833 0.365- 38 2.49 40 2.49 73 2.51 161 2.51 11 2.51 12 2.51 46 2.52 48 2.52
25 2.53 41 2.53 81 2.58 1 2.58
34 0.212 0.758 0.635- 37 2.49 39 2.49 74 2.51 9 2.51 77 2.51 79 2.51 29 2.52 31 2.52
42 2.53 26 2.53 2 2.58 82 2.58
35 0.333 0.833 0.473- 36 2.49 38 2.49 75 2.51 162 2.51 10 2.51 11 2.51 44 2.52 46 2.52
27 2.53 43 2.53 83 2.58 3 2.58
36 0.212 0.758 0.527- 35 2.49 37 2.49 76 2.51 10 2.51 75 2.51 77 2.51 27 2.52 29 2.52
44 2.53 28 2.53 4 2.58 84 2.58
37 0.333 0.833 0.581- 34 2.49 36 2.49 77 2.51 163 2.51 9 2.51 10 2.51 42 2.52 44 2.52
29 2.53 45 2.53 85 2.58 5 2.58
38 0.212 0.758 0.419- 33 2.49 35 2.49 78 2.51 11 2.51 75 2.51 73 2.51 27 2.52 25 2.52
46 2.53 30 2.53 6 2.58 86 2.58
39 0.333 0.833 0.690- 329 2.09 34 2.49 79 2.51 164 2.51 9 2.51 42 2.52 31 2.53 47 2.53
87 2.58 7 2.58
40 0.212 0.758 0.310- 33 2.49 80 2.51 12 2.51 73 2.51 25 2.52 48 2.53 32 2.53 8 2.58
88 2.58
41 0.606 0.879 0.365- 46 2.49 48 2.49 81 2.51 165 2.51 15 2.51 16 2.51 54 2.52 56 2.52
49 2.53 33 2.53 17 2.58 161 2.58
42 0.485 0.803 0.635- 45 2.49 47 2.49 82 2.51 13 2.51 85 2.51 87 2.51 37 2.52 39 2.52
34 2.53 50 2.53 18 2.58 9 2.58
43 0.606 0.879 0.473- 44 2.49 46 2.49 83 2.51 166 2.51 14 2.51 15 2.51 52 2.52 54 2.52
51 2.53 35 2.53 19 2.58 162 2.58
44 0.485 0.803 0.527- 43 2.49 45 2.49 84 2.51 14 2.51 83 2.51 85 2.51 35 2.52 37 2.52
36 2.53 52 2.53 20 2.58 10 2.58
45 0.606 0.879 0.581- 42 2.49 44 2.49 85 2.51 167 2.51 13 2.51 14 2.51 50 2.52 52 2.52
53 2.53 37 2.53 21 2.58 163 2.58
46 0.485 0.803 0.419- 41 2.49 43 2.49 86 2.51 15 2.51 83 2.51 81 2.51 35 2.52 33 2.52
38 2.53 54 2.53 22 2.58 11 2.58
47 0.606 0.879 0.690- 305 2.08 42 2.49 168 2.51 87 2.51 13 2.51 50 2.52 55 2.53 39 2.53
23 2.58 164 2.58
48 0.485 0.803 0.310- 41 2.49 88 2.51 16 2.51 81 2.51 33 2.52 40 2.53 56 2.53 24 2.58
12 2.58
49 0.879 0.924 0.365- 54 2.49 56 2.49 17 2.51 169 2.51 174 2.51 176 2.51 6 2.52 8 2.52
41 2.53 1 2.53 25 2.58 165 2.58
50 0.758 0.848 0.635- 53 2.49 55 2.49 170 2.51 18 2.51 21 2.51 23 2.51 45 2.52 47 2.52
2 2.53 42 2.53 13 2.58 26 2.58
51 0.879 0.924 0.473- 52 2.49 54 2.49 19 2.51 171 2.51 172 2.51 174 2.51 4 2.52 6 2.52
43 2.53 3 2.53 27 2.58 166 2.58
52 0.758 0.848 0.527- 51 2.49 53 2.49 172 2.51 20 2.51 19 2.51 21 2.51 43 2.52 45 2.52
4 2.53 44 2.53 14 2.58 28 2.58
53 0.879 0.924 0.581- 50 2.49 52 2.49 21 2.51 173 2.51 172 2.51 170 2.51 2 2.52 4 2.52
45 2.53 5 2.53 29 2.58 167 2.58
54 0.758 0.848 0.419- 49 2.49 51 2.49 174 2.51 22 2.51 17 2.51 19 2.51 43 2.52 41 2.52
6 2.53 46 2.53 15 2.58 30 2.58
55 0.879 0.924 0.690- 313 1.67 50 2.49 23 2.51 175 2.51 170 2.51 2 2.52 47 2.53 7 2.53
31 2.58 168 2.58
56 0.758 0.848 0.310- 49 2.49 176 2.51 24 2.51 17 2.51 41 2.52 8 2.53 48 2.53 16 2.58
32 2.58 200 2.65
57 0.697 0.561 0.365- 62 2.49 64 2.49 93 2.51 17 2.51 22 2.51 24 2.51 70 2.52 72 2.52
65 2.53 117 2.53 81 2.58 101 2.58
58 0.576 0.485 0.635- 61 2.49 63 2.49 94 2.51 18 2.51 97 2.51 99 2.51 121 2.52 123 2.52
66 2.53 118 2.53 102 2.58 82 2.58
59 0.697 0.561 0.473- 60 2.49 62 2.49 95 2.51 19 2.51 20 2.51 22 2.51 68 2.52 70 2.52
67 2.53 119 2.53 83 2.58 103 2.58
60 0.576 0.485 0.527- 59 2.49 61 2.49 96 2.51 20 2.51 95 2.51 97 2.51 119 2.52 121 2.52
68 2.53 120 2.53 104 2.58 84 2.58
61 0.697 0.561 0.581- 58 2.49 60 2.49 97 2.51 21 2.51 18 2.51 20 2.51 68 2.52 66 2.52
69 2.53 121 2.53 85 2.58 105 2.58
62 0.576 0.485 0.419- 57 2.49 59 2.49 98 2.51 22 2.51 95 2.51 93 2.51 117 2.52 119 2.52
70 2.53 122 2.53 106 2.58 86 2.58
63 0.697 0.561 0.690- 345 1.72 58 2.49 99 2.51 23 2.51 18 2.51 66 2.52 71 2.53 123 2.53
87 2.58 107 2.58
64 0.576 0.485 0.310- 232 2.43 57 2.49 100 2.51 24 2.51 93 2.51 117 2.52 72 2.53 124 2.53
108 2.58 88 2.58
65 0.970 0.606 0.365- 70 2.49 72 2.49 25 2.51 101 2.51 30 2.51 32 2.51 78 2.52 80 2.52
73 2.53 57 2.53 17 2.58 109 2.58
66 0.848 0.530 0.635- 69 2.49 71 2.49 102 2.51 26 2.51 105 2.51 107 2.51 61 2.52 63 2.52
58 2.53 74 2.53 18 2.58 110 2.58
67 0.970 0.606 0.473- 68 2.49 70 2.49 27 2.51 103 2.51 28 2.51 30 2.51 76 2.52 78 2.52
75 2.53 59 2.53 19 2.58 111 2.58
68 0.848 0.530 0.527- 67 2.49 69 2.49 104 2.51 28 2.51 103 2.51 105 2.51 59 2.52 61 2.52
60 2.53 76 2.53 20 2.58 112 2.58
69 0.970 0.606 0.581- 66 2.49 68 2.49 29 2.51 105 2.51 26 2.51 28 2.51 76 2.52 74 2.52
77 2.53 61 2.53 21 2.58 113 2.58
70 0.848 0.530 0.419- 65 2.49 67 2.49 106 2.51 30 2.51 103 2.51 101 2.51 59 2.52 57 2.52
62 2.53 78 2.53 22 2.58 114 2.58
71 0.970 0.606 0.690- 353 2.20 66 2.49 31 2.51 107 2.51 26 2.51 74 2.52 79 2.53 63 2.53
23 2.58 115 2.58
72 0.848 0.530 0.310- 65 2.49 108 2.51 32 2.51 101 2.51 57 2.52 64 2.53 80 2.53 24 2.58
116 2.58 240 2.65
73 0.242 0.652 0.365- 78 2.49 80 2.49 109 2.51 33 2.51 38 2.51 40 2.51 86 2.52 88 2.52
65 2.53 81 2.53 117 2.58 25 2.58
74 0.121 0.576 0.635- 77 2.49 79 2.49 34 2.51 110 2.51 113 2.51 115 2.51 69 2.52 71 2.52
82 2.53 66 2.53 26 2.58 118 2.58
75 0.242 0.652 0.473- 76 2.49 78 2.49 111 2.51 35 2.51 36 2.51 38 2.51 84 2.52 86 2.52
67 2.53 83 2.53 119 2.58 27 2.58
76 0.121 0.576 0.527- 75 2.49 77 2.49 36 2.51 112 2.51 111 2.51 113 2.51 67 2.52 69 2.52
84 2.53 68 2.53 28 2.58 120 2.58
77 0.242 0.652 0.581- 74 2.49 76 2.49 113 2.51 37 2.51 34 2.51 36 2.51 84 2.52 82 2.52
69 2.53 85 2.53 121 2.58 29 2.58
78 0.121 0.576 0.419- 73 2.49 75 2.49 38 2.51 114 2.51 111 2.51 109 2.51 67 2.52 65 2.52
86 2.53 70 2.53 30 2.58 122 2.58
79 0.242 0.652 0.690- 329 1.95 74 2.49 115 2.51 39 2.51 34 2.51 82 2.52 71 2.53 87 2.53
123 2.58 31 2.58
80 0.121 0.576 0.310- 73 2.49 40 2.51 116 2.51 109 2.51 65 2.52 88 2.53 72 2.53 32 2.58
124 2.58 216 2.72
81 0.515 0.697 0.365- 86 2.49 88 2.49 41 2.51 117 2.51 46 2.51 48 2.51 22 2.52 24 2.52
17 2.53 73 2.53 33 2.58 57 2.58
82 0.394 0.621 0.635- 85 2.49 87 2.49 42 2.51 118 2.51 121 2.51 123 2.51 77 2.52 79 2.52
74 2.53 18 2.53 34 2.58 58 2.58
83 0.515 0.697 0.473- 84 2.49 86 2.49 43 2.51 119 2.51 44 2.51 46 2.51 20 2.52 22 2.52
19 2.53 75 2.53 35 2.58 59 2.58
84 0.394 0.621 0.527- 83 2.49 85 2.49 44 2.51 120 2.51 119 2.51 121 2.51 75 2.52 77 2.52
76 2.53 20 2.53 36 2.58 60 2.58
85 0.515 0.697 0.581- 82 2.49 84 2.49 45 2.51 121 2.51 42 2.51 44 2.51 18 2.52 20 2.52
21 2.53 77 2.53 37 2.58 61 2.58
86 0.394 0.621 0.419- 81 2.49 83 2.49 46 2.51 122 2.51 119 2.51 117 2.51 75 2.52 73 2.52
78 2.53 22 2.53 38 2.58 62 2.58
87 0.515 0.697 0.690- 337 1.90 82 2.49 47 2.51 123 2.51 42 2.51 18 2.52 23 2.53 79 2.53
39 2.58 63 2.58
88 0.394 0.621 0.310- 81 2.49 48 2.51 124 2.51 117 2.51 73 2.52 80 2.53 24 2.53 224 2.53
40 2.58 64 2.58
89 0.333 0.333 0.365- 159 2.49 160 2.49 125 2.51 117 2.51 122 2.51 124 2.51 98 2.52 100 2.52
149 2.53 93 2.53 133 2.58 109 2.58
90 0.333 0.333 0.473- 158 2.49 159 2.49 127 2.51 119 2.51 120 2.51 122 2.51 96 2.52 98 2.52
151 2.53 95 2.53 135 2.58 111 2.58
91 0.333 0.333 0.581- 157 2.49 158 2.49 129 2.51 121 2.51 118 2.51 120 2.51 94 2.52 96 2.52
153 2.53 97 2.53 137 2.58 113 2.58
92 0.333 0.333 0.690- 385 1.88 157 2.49 131 2.51 123 2.51 118 2.51 94 2.52 155 2.53 99 2.53
139 2.58 115 2.58
93 0.606 0.379 0.365- 98 2.49 100 2.49 57 2.51 133 2.51 62 2.51 64 2.51 106 2.52 108 2.52
101 2.53 89 2.53 141 2.58 117 2.58
94 0.485 0.303 0.635- 97 2.49 99 2.49 134 2.51 58 2.51 137 2.51 139 2.51 91 2.52 92 2.52
157 2.53 102 2.53 142 2.58 118 2.58
95 0.606 0.379 0.473- 96 2.49 98 2.49 59 2.51 135 2.51 60 2.51 62 2.51 104 2.52 106 2.52
103 2.53 90 2.53 143 2.58 119 2.58
96 0.485 0.303 0.527- 95 2.49 97 2.49 136 2.51 60 2.51 135 2.51 137 2.51 90 2.52 91 2.52
158 2.53 104 2.53 144 2.58 120 2.58
97 0.606 0.379 0.581- 94 2.49 96 2.49 61 2.51 137 2.51 58 2.51 60 2.51 104 2.52 102 2.52
105 2.53 91 2.53 145 2.58 121 2.58
98 0.485 0.303 0.419- 93 2.49 95 2.49 138 2.51 62 2.51 135 2.51 133 2.51 90 2.52 89 2.52
159 2.53 106 2.53 146 2.58 122 2.58
99 0.606 0.379 0.690- 369 1.74 94 2.49 139 2.51 63 2.51 58 2.51 102 2.52 107 2.53 92 2.53
147 2.58 123 2.58
100 0.485 0.303 0.310- 93 2.49 140 2.51 64 2.51 133 2.51 89 2.52 160 2.53 108 2.53 148 2.58
124 2.58 256 2.64
101 0.879 0.424 0.365- 106 2.49 108 2.49 141 2.51 65 2.51 70 2.51 72 2.51 114 2.52 116 2.52
93 2.53 109 2.53 149 2.58 57 2.58
102 0.758 0.348 0.635- 105 2.49 107 2.49 66 2.51 142 2.51 145 2.51 147 2.51 97 2.52 99 2.52
110 2.53 94 2.53 58 2.58 150 2.58
103 0.879 0.424 0.473- 104 2.49 106 2.49 143 2.51 67 2.51 68 2.51 70 2.51 112 2.52 114 2.52
95 2.53 111 2.53 151 2.58 59 2.58
104 0.758 0.348 0.527- 103 2.49 105 2.49 68 2.51 144 2.51 143 2.51 145 2.51 95 2.52 97 2.52
112 2.53 96 2.53 60 2.58 152 2.58
105 0.879 0.424 0.581- 102 2.49 104 2.49 145 2.51 69 2.51 66 2.51 68 2.51 112 2.52 110 2.52
97 2.53 113 2.53 153 2.58 61 2.58
106 0.758 0.348 0.419- 101 2.49 103 2.49 70 2.51 146 2.51 143 2.51 141 2.51 95 2.52 93 2.52
114 2.53 98 2.53 62 2.58 154 2.58
107 0.879 0.424 0.690- 377 2.00 102 2.49 147 2.51 71 2.51 66 2.51 110 2.52 99 2.53 115 2.53
155 2.58 63 2.58
108 0.758 0.348 0.310- 101 2.49 72 2.51 148 2.51 141 2.51 93 2.52 116 2.53 100 2.53 64 2.58
156 2.58 264 2.68
109 0.152 0.470 0.365- 114 2.49 116 2.49 73 2.51 149 2.51 78 2.51 80 2.51 122 2.52 124 2.52
117 2.53 101 2.53 89 2.58 65 2.58
110 0.030 0.394 0.635- 113 2.49 115 2.49 150 2.51 74 2.51 153 2.51 155 2.51 105 2.52 107 2.52
102 2.53 118 2.53 157 2.58 66 2.58
111 0.152 0.470 0.473- 112 2.49 114 2.49 75 2.51 151 2.51 76 2.51 78 2.51 120 2.52 122 2.52
119 2.53 103 2.53 90 2.58 67 2.58
112 0.030 0.394 0.527- 111 2.49 113 2.49 152 2.51 76 2.51 151 2.51 153 2.51 103 2.52 105 2.52
104 2.53 120 2.53 158 2.58 68 2.58
113 0.152 0.470 0.581- 110 2.49 112 2.49 77 2.51 153 2.51 74 2.51 76 2.51 120 2.52 118 2.52
121 2.53 105 2.53 91 2.58 69 2.58
114 0.030 0.394 0.419- 109 2.49 111 2.49 154 2.51 78 2.51 151 2.51 149 2.51 103 2.52 101 2.52
106 2.53 122 2.53 159 2.58 70 2.58
115 0.152 0.470 0.690- 353 1.91 110 2.49 79 2.51 155 2.51 74 2.51 118 2.52 123 2.53 107 2.53
71 2.58 92 2.58
116 0.030 0.394 0.310- 109 2.49 156 2.51 80 2.51 149 2.51 101 2.52 108 2.53 124 2.53 160 2.58
72 2.58
117 0.424 0.515 0.365- 122 2.49 124 2.49 81 2.51 89 2.51 86 2.51 88 2.51 62 2.52 64 2.52
109 2.53 57 2.53 73 2.58 93 2.58
118 0.303 0.439 0.635- 121 2.49 123 2.49 82 2.51 157 2.51 91 2.51 92 2.51 113 2.52 115 2.52
110 2.53 58 2.53 94 2.58 74 2.58
119 0.424 0.515 0.473- 120 2.49 122 2.49 83 2.51 90 2.51 84 2.51 86 2.51 60 2.52 62 2.52
111 2.53 59 2.53 75 2.58 95 2.58
120 0.303 0.439 0.527- 119 2.49 121 2.49 84 2.51 158 2.51 90 2.51 91 2.51 111 2.52 113 2.52
112 2.53 60 2.53 96 2.58 76 2.58
121 0.424 0.515 0.581- 118 2.49 120 2.49 85 2.51 91 2.51 82 2.51 84 2.51 58 2.52 60 2.52
113 2.53 61 2.53 77 2.58 97 2.58
122 0.303 0.439 0.419- 117 2.49 119 2.49 86 2.51 159 2.51 90 2.51 89 2.51 111 2.52 109 2.52
114 2.53 62 2.53 98 2.58 78 2.58
123 0.424 0.515 0.690- 361 1.60 118 2.49 87 2.51 92 2.51 82 2.51 58 2.52 115 2.53 63 2.53
79 2.58 99 2.58
124 0.303 0.439 0.310- 117 2.49 88 2.51 160 2.51 89 2.51 248 2.51 109 2.52 116 2.53 64 2.53
100 2.58 80 2.58
125 0.242 0.152 0.365- 130 2.49 132 2.49 1 2.51 89 2.51 159 2.51 160 2.51 138 2.52 140 2.52
169 2.53 133 2.53 161 2.58 149 2.58
126 0.121 0.076 0.635- 129 2.49 131 2.49 157 2.51 2 2.51 5 2.51 7 2.51 173 2.52 175 2.52
134 2.53 170 2.53 150 2.58 9 2.58
127 0.242 0.152 0.473- 128 2.49 130 2.49 3 2.51 90 2.51 158 2.51 159 2.51 136 2.52 138 2.52
171 2.53 135 2.53 162 2.58 151 2.58
128 0.121 0.076 0.527- 127 2.49 129 2.49 158 2.51 4 2.51 3 2.51 5 2.51 171 2.52 173 2.52
136 2.53 172 2.53 152 2.58 10 2.58
129 0.242 0.152 0.581- 126 2.49 128 2.49 5 2.51 91 2.51 157 2.51 158 2.51 134 2.52 136 2.52
173 2.53 137 2.53 163 2.58 153 2.58
130 0.121 0.076 0.419- 125 2.49 127 2.49 159 2.51 6 2.51 1 2.51 3 2.51 169 2.52 171 2.52
138 2.53 174 2.53 154 2.58 11 2.58
131 0.242 0.152 0.690- 393 1.92 126 2.49 7 2.51 92 2.51 157 2.51 134 2.52 175 2.53 139 2.53
164 2.58 155 2.58
132 0.121 0.076 0.310- 280 2.48 125 2.49 160 2.51 8 2.51 1 2.51 169 2.52 140 2.53 176 2.53
156 2.58 12 2.58
133 0.515 0.197 0.365- 138 2.49 140 2.49 93 2.51 161 2.51 98 2.51 100 2.51 146 2.52 148 2.52
141 2.53 125 2.53 89 2.58 165 2.58
134 0.394 0.121 0.635- 137 2.49 139 2.49 9 2.51 94 2.51 163 2.51 164 2.51 129 2.52 131 2.52
126 2.53 142 2.53 157 2.58 13 2.58
135 0.515 0.197 0.473- 136 2.49 138 2.49 95 2.51 162 2.51 96 2.51 98 2.51 144 2.52 146 2.52
143 2.53 127 2.53 90 2.58 166 2.58
136 0.394 0.121 0.527- 135 2.49 137 2.49 10 2.51 96 2.51 162 2.51 163 2.51 127 2.52 129 2.52
128 2.53 144 2.53 158 2.58 14 2.58
137 0.515 0.197 0.581- 134 2.49 136 2.49 97 2.51 163 2.51 94 2.51 96 2.51 144 2.52 142 2.52
145 2.53 129 2.53 91 2.58 167 2.58
138 0.394 0.121 0.419- 133 2.49 135 2.49 11 2.51 98 2.51 161 2.51 162 2.51 125 2.52 127 2.52
130 2.53 146 2.53 159 2.58 15 2.58
139 0.515 0.197 0.690- 393 2.27 134 2.49 99 2.51 164 2.51 94 2.51 142 2.52 147 2.53 131 2.53
92 2.58 168 2.58
140 0.394 0.121 0.310- 133 2.49 100 2.51 12 2.51 161 2.51 125 2.52 132 2.53 148 2.53 160 2.58
16 2.58 288 2.77
141 0.788 0.242 0.365- 146 2.49 148 2.49 101 2.51 165 2.51 106 2.51 108 2.51 154 2.52 156 2.52
133 2.53 149 2.53 169 2.58 93 2.58
142 0.667 0.167 0.635- 145 2.49 147 2.49 102 2.51 13 2.51 167 2.51 168 2.51 137 2.52 139 2.52
150 2.53 134 2.53 94 2.58 170 2.58
143 0.788 0.242 0.473- 144 2.49 146 2.49 103 2.51 166 2.51 104 2.51 106 2.51 152 2.52 154 2.52
135 2.53 151 2.53 171 2.58 95 2.58
144 0.667 0.167 0.527- 143 2.49 145 2.49 104 2.51 14 2.51 166 2.51 167 2.51 135 2.52 137 2.52
152 2.53 136 2.53 96 2.58 172 2.58
145 0.788 0.242 0.581- 142 2.49 144 2.49 105 2.51 167 2.51 102 2.51 104 2.51 152 2.52 150 2.52
137 2.53 153 2.53 173 2.58 97 2.58
146 0.667 0.167 0.419- 141 2.49 143 2.49 106 2.51 15 2.51 165 2.51 166 2.51 133 2.52 135 2.52
154 2.53 138 2.53 98 2.58 174 2.58
147 0.788 0.242 0.690- 377 2.16 401 2.29 142 2.49 107 2.51 168 2.51 102 2.51 150 2.52 139 2.53
155 2.53 175 2.58 99 2.58
148 0.667 0.167 0.310- 141 2.49 108 2.51 16 2.51 165 2.51 133 2.52 156 2.53 140 2.53 100 2.58
176 2.58 264 2.78
149 0.061 0.288 0.365- 154 2.49 156 2.49 169 2.51 109 2.51 114 2.51 116 2.51 159 2.52 160 2.52
89 2.53 141 2.53 101 2.58 125 2.58
150 0.939 0.212 0.635- 153 2.49 155 2.49 110 2.51 170 2.51 173 2.51 175 2.51 145 2.52 147 2.52
142 2.53 157 2.53 126 2.58 102 2.58
151 0.061 0.288 0.473- 152 2.49 154 2.49 171 2.51 111 2.51 112 2.51 114 2.51 158 2.52 159 2.52
90 2.53 143 2.53 103 2.58 127 2.58
152 0.939 0.212 0.527- 151 2.49 153 2.49 112 2.51 172 2.51 171 2.51 173 2.51 143 2.52 145 2.52
144 2.53 158 2.53 128 2.58 104 2.58
153 0.061 0.288 0.581- 150 2.49 152 2.49 173 2.51 113 2.51 110 2.51 112 2.51 158 2.52 157 2.52
91 2.53 145 2.53 105 2.58 129 2.58
154 0.939 0.212 0.419- 149 2.49 151 2.49 114 2.51 174 2.51 171 2.51 169 2.51 143 2.52 141 2.52
146 2.53 159 2.53 130 2.58 106 2.58
155 0.061 0.288 0.690- 385 2.22 150 2.49 175 2.51 115 2.51 110 2.51 157 2.52 92 2.53 147 2.53
107 2.58 131 2.58
156 0.939 0.212 0.310- 149 2.49 116 2.51 176 2.51 169 2.51 141 2.52 148 2.53 160 2.53 132 2.58
108 2.58 272 2.68
157 0.212 0.258 0.635- 91 2.49 92 2.49 126 2.51 118 2.51 129 2.51 131 2.51 153 2.52 155 2.52
94 2.53 150 2.53 110 2.58 134 2.58
158 0.212 0.258 0.527- 90 2.49 91 2.49 128 2.51 120 2.51 127 2.51 129 2.51 151 2.52 153 2.52
96 2.53 152 2.53 112 2.58 136 2.58
159 0.212 0.258 0.419- 89 2.49 90 2.49 130 2.51 122 2.51 127 2.51 125 2.51 149 2.52 151 2.52
98 2.53 154 2.53 114 2.58 138 2.58
160 0.212 0.258 0.310- 89 2.49 132 2.51 124 2.51 125 2.51 149 2.52 100 2.53 156 2.53 116 2.58
140 2.58
161 0.424 0.015 0.365- 11 2.49 12 2.49 133 2.51 33 2.51 138 2.51 140 2.51 15 2.52 16 2.52
1 2.53 165 2.53 125 2.58 41 2.58
162 0.424 0.015 0.473- 10 2.49 11 2.49 135 2.51 35 2.51 136 2.51 138 2.51 14 2.52 15 2.52
3 2.53 166 2.53 127 2.58 43 2.58
163 0.424 0.015 0.581- 9 2.49 10 2.49 137 2.51 37 2.51 136 2.51 134 2.51 13 2.52 14 2.52
5 2.53 167 2.53 129 2.58 45 2.58
164 0.424 0.015 0.690- 305 2.04 9 2.49 139 2.51 39 2.51 134 2.51 13 2.52 7 2.53 168 2.53
131 2.58 47 2.58
165 0.697 0.061 0.365- 15 2.49 16 2.49 41 2.51 141 2.51 146 2.51 148 2.51 174 2.52 176 2.52
169 2.53 161 2.53 133 2.58 49 2.58
166 0.697 0.061 0.473- 14 2.49 15 2.49 43 2.51 143 2.51 144 2.51 146 2.51 172 2.52 174 2.52
171 2.53 162 2.53 135 2.58 51 2.58
167 0.697 0.061 0.581- 13 2.49 14 2.49 45 2.51 145 2.51 144 2.51 142 2.51 170 2.52 172 2.52
173 2.53 163 2.53 137 2.58 53 2.58
168 0.697 0.061 0.690- 401 1.86 13 2.49 47 2.51 147 2.51 142 2.51 170 2.52 175 2.53 164 2.53
139 2.58 55 2.58
169 0.970 0.106 0.365- 174 2.49 176 2.49 149 2.51 49 2.51 154 2.51 156 2.51 130 2.52 132 2.52
125 2.53 165 2.53 141 2.58 1 2.58
170 0.848 0.030 0.635- 173 2.49 175 2.49 50 2.51 150 2.51 53 2.51 55 2.51 167 2.52 168 2.52
13 2.53 126 2.53 142 2.58 2 2.58
171 0.970 0.106 0.473- 172 2.49 174 2.49 151 2.51 51 2.51 152 2.51 154 2.51 128 2.52 130 2.52
127 2.53 166 2.53 143 2.58 3 2.58
172 0.848 0.030 0.527- 171 2.49 173 2.49 52 2.51 152 2.51 51 2.51 53 2.51 166 2.52 167 2.52
14 2.53 128 2.53 144 2.58 4 2.58
173 0.970 0.106 0.581- 170 2.49 172 2.49 153 2.51 53 2.51 152 2.51 150 2.51 128 2.52 126 2.52
129 2.53 167 2.53 145 2.58 5 2.58
174 0.848 0.030 0.419- 169 2.49 171 2.49 54 2.51 154 2.51 49 2.51 51 2.51 165 2.52 166 2.52
15 2.53 130 2.53 146 2.58 6 2.58
175 0.970 0.106 0.690- 409 1.68 170 2.49 155 2.51 55 2.51 150 2.51 126 2.52 131 2.53 168 2.53
147 2.58 7 2.58
176 0.848 0.030 0.310- 296 2.47 169 2.49 56 2.51 156 2.51 49 2.51 165 2.52 16 2.53 132 2.53
8 2.58 148 2.58
177 0.156 0.933 0.782- 309 1.84 397 1.88 301 1.89 297 1.90
178 0.156 0.933 0.915- 310 1.84 398 1.88 302 1.89 298 1.90
179 0.156 0.933 0.047- 311 1.84 399 1.88 303 1.89 299 1.90
180 0.156 0.933 0.180- 312 1.84 400 1.88 304 1.89 300 1.90
181 0.978 0.867 0.848- 314 1.84 322 1.88 298 1.89 301 1.90
182 0.978 0.867 0.981- 315 1.84 323 1.88 299 1.89 302 1.90
183 0.978 0.867 0.114- 316 1.84 324 1.88 300 1.89 303 1.90
184 0.978 0.867 0.246- 304 1.90 8 2.49
185 0.489 0.933 0.782- 317 1.84 405 1.88 309 1.89 305 1.90
186 0.489 0.933 0.915- 318 1.84 406 1.88 310 1.89 306 1.90
187 0.489 0.933 0.047- 319 1.84 407 1.88 311 1.89 307 1.90
188 0.489 0.933 0.180- 320 1.84 408 1.88 312 1.89 308 1.90
189 0.311 0.867 0.848- 298 1.84 330 1.88 306 1.89 309 1.90
190 0.311 0.867 0.981- 299 1.84 331 1.88 307 1.89 310 1.90
191 0.311 0.867 0.114- 300 1.84 332 1.88 308 1.89 311 1.90
192 0.311 0.867 0.246- 312 1.90 12 2.61
193 0.822 0.933 0.782- 301 1.84 413 1.88 317 1.89 313 1.90
194 0.822 0.933 0.915- 302 1.84 414 1.88 318 1.89 314 1.90
195 0.822 0.933 0.047- 303 1.84 415 1.88 319 1.89 315 1.90
196 0.822 0.933 0.180- 304 1.84 416 1.88 320 1.89 316 1.90
197 0.644 0.867 0.848- 306 1.84 338 1.88 314 1.89 317 1.90
198 0.644 0.867 0.981- 307 1.84 339 1.88 315 1.89 318 1.90
199 0.644 0.867 0.114- 308 1.84 340 1.88 316 1.89 319 1.90
200 0.644 0.867 0.246- 320 1.90 56 2.65
201 0.956 0.733 0.782- 333 1.84 301 1.88 325 1.89 321 1.90
202 0.956 0.733 0.915- 334 1.84 302 1.88 326 1.89 322 1.90
203 0.956 0.733 0.047- 335 1.84 303 1.88 327 1.89 323 1.90
204 0.956 0.733 0.180- 336 1.84 304 1.88 328 1.89 324 1.90
205 0.778 0.667 0.848- 338 1.84 346 1.88 322 1.89 325 1.90
206 0.778 0.667 0.981- 339 1.84 347 1.88 323 1.89 326 1.90
207 0.778 0.667 0.114- 340 1.84 348 1.88 324 1.89 327 1.90
208 0.778 0.667 0.246- 328 1.90 24 2.63
209 0.289 0.733 0.782- 341 1.84 309 1.88 333 1.89 329 1.90
210 0.289 0.733 0.915- 342 1.84 310 1.88 334 1.89 330 1.90
211 0.289 0.733 0.047- 343 1.84 311 1.88 335 1.89 331 1.90
212 0.289 0.733 0.180- 344 1.84 312 1.88 336 1.89 332 1.90
213 0.111 0.667 0.848- 322 1.84 354 1.88 330 1.89 333 1.90
214 0.111 0.667 0.981- 323 1.84 355 1.88 331 1.89 334 1.90
215 0.111 0.667 0.114- 324 1.84 356 1.88 332 1.89 335 1.90
216 0.111 0.667 0.246- 336 1.90 80 2.72
217 0.622 0.733 0.782- 325 1.84 317 1.88 341 1.89 337 1.90
218 0.622 0.733 0.915- 326 1.84 318 1.88 342 1.89 338 1.90
219 0.622 0.733 0.047- 327 1.84 319 1.88 343 1.89 339 1.90
220 0.622 0.733 0.180- 328 1.84 320 1.88 344 1.89 340 1.90
221 0.444 0.667 0.848- 330 1.84 362 1.88 338 1.89 341 1.90
222 0.444 0.667 0.981- 331 1.84 363 1.88 339 1.89 342 1.90
223 0.444 0.667 0.114- 332 1.84 364 1.88 340 1.89 343 1.90
224 0.444 0.667 0.246- 344 1.90 88 2.53
225 0.756 0.533 0.782- 357 1.84 325 1.88 349 1.89 345 1.90
226 0.756 0.533 0.915- 358 1.84 326 1.88 350 1.89 346 1.90
227 0.756 0.533 0.047- 359 1.84 327 1.88 351 1.89 347 1.90
228 0.756 0.533 0.180- 360 1.84 328 1.88 352 1.89 348 1.90
229 0.578 0.467 0.848- 362 1.84 370 1.88 346 1.89 349 1.90
230 0.578 0.467 0.981- 363 1.84 371 1.88 347 1.89 350 1.90
231 0.578 0.467 0.114- 364 1.84 372 1.88 348 1.89 351 1.90
232 0.578 0.467 0.246- 352 1.90 64 2.43
233 0.089 0.533 0.782- 365 1.84 333 1.88 357 1.89 353 1.90
234 0.089 0.533 0.915- 366 1.84 334 1.88 358 1.89 354 1.90
235 0.089 0.533 0.047- 367 1.84 335 1.88 359 1.89 355 1.90
236 0.089 0.533 0.180- 368 1.84 336 1.88 360 1.89 356 1.90
237 0.911 0.467 0.848- 346 1.84 378 1.88 354 1.89 357 1.90
238 0.911 0.467 0.981- 347 1.84 379 1.88 355 1.89 358 1.90
239 0.911 0.467 0.114- 348 1.84 380 1.88 356 1.89 359 1.90
240 0.911 0.467 0.246- 360 1.90 72 2.65
241 0.422 0.533 0.782- 349 1.84 341 1.88 365 1.89 361 1.90
242 0.422 0.533 0.915- 350 1.84 342 1.88 366 1.89 362 1.90
243 0.422 0.533 0.047- 351 1.84 343 1.88 367 1.89 363 1.90
244 0.422 0.533 0.180- 352 1.84 344 1.88 368 1.89 364 1.90
245 0.244 0.467 0.848- 354 1.84 386 1.88 362 1.89 365 1.90
246 0.244 0.467 0.981- 355 1.84 387 1.88 363 1.89 366 1.90
247 0.244 0.467 0.114- 356 1.84 388 1.88 364 1.89 367 1.90
248 0.244 0.467 0.246- 368 1.90 124 2.51
249 0.556 0.333 0.782- 381 1.84 349 1.88 373 1.89 369 1.90
250 0.556 0.333 0.915- 382 1.84 350 1.88 374 1.89 370 1.90
251 0.556 0.333 0.047- 383 1.84 351 1.88 375 1.89 371 1.90
252 0.556 0.333 0.180- 384 1.84 352 1.88 376 1.89 372 1.90
253 0.378 0.267 0.848- 386 1.84 394 1.88 370 1.89 373 1.90
254 0.378 0.267 0.981- 387 1.84 395 1.88 371 1.89 374 1.90
255 0.378 0.267 0.114- 388 1.84 396 1.88 372 1.89 375 1.90
256 0.378 0.267 0.246- 376 1.90 100 2.64
257 0.889 0.333 0.782- 389 1.84 357 1.88 381 1.89 377 1.90
258 0.889 0.333 0.915- 390 1.84 358 1.88 382 1.89 378 1.90
259 0.889 0.333 0.047- 391 1.84 359 1.88 383 1.89 379 1.90
260 0.889 0.333 0.180- 392 1.84 360 1.88 384 1.89 380 1.90
261 0.711 0.267 0.848- 370 1.84 402 1.88 378 1.89 381 1.90
262 0.711 0.267 0.981- 371 1.84 403 1.88 379 1.89 382 1.90
263 0.711 0.267 0.114- 372 1.84 404 1.88 380 1.89 383 1.90
264 0.711 0.267 0.246- 384 1.90 108 2.68 148 2.78
265 0.222 0.333 0.782- 373 1.84 365 1.88 389 1.89 385 1.90
266 0.222 0.333 0.915- 374 1.84 366 1.88 390 1.89 386 1.90
267 0.222 0.333 0.047- 375 1.84 367 1.88 391 1.89 387 1.90
268 0.222 0.333 0.180- 376 1.84 368 1.88 392 1.89 388 1.90
269 0.044 0.267 0.848- 378 1.84 410 1.88 386 1.89 389 1.90
270 0.044 0.267 0.981- 379 1.84 411 1.88 387 1.89 390 1.90
271 0.044 0.267 0.114- 380 1.84 412 1.88 388 1.89 391 1.90
272 0.044 0.267 0.246- 392 1.90 156 2.68
273 0.356 0.133 0.782- 405 1.84 373 1.88 397 1.89 393 1.90
274 0.356 0.133 0.915- 406 1.84 374 1.88 398 1.89 394 1.90
275 0.356 0.133 0.047- 407 1.84 375 1.88 399 1.89 395 1.90
276 0.356 0.133 0.180- 408 1.84 376 1.88 400 1.89 396 1.90
277 0.178 0.067 0.848- 410 1.84 298 1.88 394 1.89 397 1.90
278 0.178 0.067 0.981- 411 1.84 299 1.88 395 1.89 398 1.90
279 0.178 0.067 0.114- 412 1.84 300 1.88 396 1.89 399 1.90
280 0.178 0.067 0.246- 400 1.90 132 2.48
281 0.689 0.133 0.782- 413 1.84 381 1.88 405 1.89 401 1.90
282 0.689 0.133 0.915- 414 1.84 382 1.88 406 1.89 402 1.90
283 0.689 0.133 0.047- 415 1.84 383 1.88 407 1.89 403 1.90
284 0.689 0.133 0.180- 416 1.84 384 1.88 408 1.89 404 1.90
285 0.511 0.067 0.848- 394 1.84 306 1.88 402 1.89 405 1.90
286 0.511 0.067 0.981- 395 1.84 307 1.88 403 1.89 406 1.90
287 0.511 0.067 0.114- 396 1.84 308 1.88 404 1.89 407 1.90
288 0.511 0.067 0.246- 408 1.90 16 2.74 140 2.77
289 0.022 0.133 0.782- 397 1.84 389 1.88 413 1.89 409 1.90
290 0.022 0.133 0.915- 398 1.84 390 1.88 414 1.89 410 1.90
291 0.022 0.133 0.047- 399 1.84 391 1.88 415 1.89 411 1.90
292 0.022 0.133 0.180- 400 1.84 392 1.88 416 1.89 412 1.90
293 0.844 0.067 0.848- 402 1.84 314 1.88 410 1.89 413 1.90
294 0.844 0.067 0.981- 403 1.84 315 1.88 411 1.89 414 1.90
295 0.844 0.067 0.114- 404 1.84 316 1.88 412 1.89 415 1.90
296 0.844 0.067 0.246- 416 1.90 176 2.47
297 0.156 0.933 0.732- 7 1.65 177 1.90
298 0.156 0.933 0.864- 189 1.84 277 1.88 181 1.89 178 1.90
299 0.156 0.933 0.997- 190 1.84 278 1.88 182 1.89 179 1.90
300 0.156 0.933 0.129- 191 1.84 279 1.88 183 1.89 180 1.90
301 0.978 0.867 0.798- 193 1.84 201 1.88 177 1.89 181 1.90
302 0.978 0.867 0.930- 194 1.84 202 1.88 178 1.89 182 1.90
303 0.978 0.867 0.063- 195 1.84 203 1.88 179 1.89 183 1.90
304 0.978 0.867 0.195- 196 1.84 204 1.88 180 1.89 184 1.90
305 0.489 0.933 0.732- 185 1.90 164 2.04 47 2.08
306 0.489 0.933 0.864- 197 1.84 285 1.88 189 1.89 186 1.90
307 0.489 0.933 0.997- 198 1.84 286 1.88 190 1.89 187 1.90
308 0.489 0.933 0.129- 199 1.84 287 1.88 191 1.89 188 1.90
309 0.311 0.867 0.798- 177 1.84 209 1.88 185 1.89 189 1.90
310 0.311 0.867 0.930- 178 1.84 210 1.88 186 1.89 190 1.90
311 0.311 0.867 0.063- 179 1.84 211 1.88 187 1.89 191 1.90
312 0.311 0.867 0.195- 180 1.84 212 1.88 188 1.89 192 1.90
313 0.822 0.933 0.732- 55 1.67 193 1.90
314 0.822 0.933 0.864- 181 1.84 293 1.88 197 1.89 194 1.90
315 0.822 0.933 0.997- 182 1.84 294 1.88 198 1.89 195 1.90
316 0.822 0.933 0.129- 183 1.84 295 1.88 199 1.89 196 1.90
317 0.644 0.867 0.798- 185 1.84 217 1.88 193 1.89 197 1.90
318 0.644 0.867 0.930- 186 1.84 218 1.88 194 1.89 198 1.90
319 0.644 0.867 0.063- 187 1.84 219 1.88 195 1.89 199 1.90
320 0.644 0.867 0.195- 188 1.84 220 1.88 196 1.89 200 1.90
321 0.956 0.733 0.732- 201 1.90 31 1.96 23 2.22
322 0.956 0.733 0.864- 213 1.84 181 1.88 205 1.89 202 1.90
323 0.956 0.733 0.997- 214 1.84 182 1.88 206 1.89 203 1.90
324 0.956 0.733 0.129- 215 1.84 183 1.88 207 1.89 204 1.90
325 0.778 0.667 0.798- 217 1.84 225 1.88 201 1.89 205 1.90
326 0.778 0.667 0.930- 218 1.84 226 1.88 202 1.89 206 1.90
327 0.778 0.667 0.063- 219 1.84 227 1.88 203 1.89 207 1.90
328 0.778 0.667 0.195- 220 1.84 228 1.88 204 1.89 208 1.90
329 0.289 0.733 0.732- 209 1.90 79 1.95 39 2.09
330 0.289 0.733 0.864- 221 1.84 189 1.88 213 1.89 210 1.90
331 0.289 0.733 0.997- 222 1.84 190 1.88 214 1.89 211 1.90
332 0.289 0.733 0.129- 223 1.84 191 1.88 215 1.89 212 1.90
333 0.111 0.667 0.798- 201 1.84 233 1.88 209 1.89 213 1.90
334 0.111 0.667 0.930- 202 1.84 234 1.88 210 1.89 214 1.90
335 0.111 0.667 0.063- 203 1.84 235 1.88 211 1.89 215 1.90
336 0.111 0.667 0.195- 204 1.84 236 1.88 212 1.89 216 1.90
337 0.622 0.733 0.732- 87 1.90 217 1.90 23 2.19
338 0.622 0.733 0.864- 205 1.84 197 1.88 221 1.89 218 1.90
339 0.622 0.733 0.997- 206 1.84 198 1.88 222 1.89 219 1.90
340 0.622 0.733 0.129- 207 1.84 199 1.88 223 1.89 220 1.90
341 0.444 0.667 0.798- 209 1.84 241 1.88 217 1.89 221 1.90
342 0.444 0.667 0.930- 210 1.84 242 1.88 218 1.89 222 1.90
343 0.444 0.667 0.063- 211 1.84 243 1.88 219 1.89 223 1.90
344 0.444 0.667 0.195- 212 1.84 244 1.88 220 1.89 224 1.90
345 0.756 0.533 0.732- 63 1.72 225 1.90
346 0.756 0.533 0.864- 237 1.84 205 1.88 229 1.89 226 1.90
347 0.756 0.533 0.997- 238 1.84 206 1.88 230 1.89 227 1.90
348 0.756 0.533 0.129- 239 1.84 207 1.88 231 1.89 228 1.90
349 0.578 0.467 0.798- 241 1.84 249 1.88 225 1.89 229 1.90
350 0.578 0.467 0.930- 242 1.84 250 1.88 226 1.89 230 1.90
351 0.578 0.467 0.063- 243 1.84 251 1.88 227 1.89 231 1.90
352 0.578 0.467 0.195- 244 1.84 252 1.88 228 1.89 232 1.90
353 0.089 0.533 0.732- 233 1.90 115 1.91 71 2.20
354 0.089 0.533 0.864- 245 1.84 213 1.88 237 1.89 234 1.90
355 0.089 0.533 0.997- 246 1.84 214 1.88 238 1.89 235 1.90
356 0.089 0.533 0.129- 247 1.84 215 1.88 239 1.89 236 1.90
357 0.911 0.467 0.798- 225 1.84 257 1.88 233 1.89 237 1.90
358 0.911 0.467 0.930- 226 1.84 258 1.88 234 1.89 238 1.90
359 0.911 0.467 0.063- 227 1.84 259 1.88 235 1.89 239 1.90
360 0.911 0.467 0.195- 228 1.84 260 1.88 236 1.89 240 1.90
361 0.422 0.533 0.732- 123 1.60 241 1.90
362 0.422 0.533 0.864- 229 1.84 221 1.88 245 1.89 242 1.90
363 0.422 0.533 0.997- 230 1.84 222 1.88 246 1.89 243 1.90
364 0.422 0.533 0.129- 231 1.84 223 1.88 247 1.89 244 1.90
365 0.244 0.467 0.798- 233 1.84 265 1.88 241 1.89 245 1.90
366 0.244 0.467 0.930- 234 1.84 266 1.88 242 1.89 246 1.90
367 0.244 0.467 0.063- 235 1.84 267 1.88 243 1.89 247 1.90
368 0.244 0.467 0.195- 236 1.84 268 1.88 244 1.89 248 1.90
369 0.556 0.333 0.732- 99 1.74 249 1.90
370 0.556 0.333 0.864- 261 1.84 229 1.88 253 1.89 250 1.90
371 0.556 0.333 0.997- 262 1.84 230 1.88 254 1.89 251 1.90
372 0.556 0.333 0.129- 263 1.84 231 1.88 255 1.89 252 1.90
373 0.378 0.267 0.798- 265 1.84 273 1.88 249 1.89 253 1.90
374 0.378 0.267 0.930- 266 1.84 274 1.88 250 1.89 254 1.90
375 0.378 0.267 0.063- 267 1.84 275 1.88 251 1.89 255 1.90
376 0.378 0.267 0.195- 268 1.84 276 1.88 252 1.89 256 1.90
377 0.889 0.333 0.732- 257 1.90 107 2.00 147 2.16
378 0.889 0.333 0.864- 269 1.84 237 1.88 261 1.89 258 1.90
379 0.889 0.333 0.997- 270 1.84 238 1.88 262 1.89 259 1.90
380 0.889 0.333 0.129- 271 1.84 239 1.88 263 1.89 260 1.90
381 0.711 0.267 0.798- 249 1.84 281 1.88 257 1.89 261 1.90
382 0.711 0.267 0.930- 250 1.84 282 1.88 258 1.89 262 1.90
383 0.711 0.267 0.063- 251 1.84 283 1.88 259 1.89 263 1.90
384 0.711 0.267 0.195- 252 1.84 284 1.88 260 1.89 264 1.90
385 0.222 0.333 0.732- 92 1.88 265 1.90 155 2.22
386 0.222 0.333 0.864- 253 1.84 245 1.88 269 1.89 266 1.90
387 0.222 0.333 0.997- 254 1.84 246 1.88 270 1.89 267 1.90
388 0.222 0.333 0.129- 255 1.84 247 1.88 271 1.89 268 1.90
389 0.044 0.267 0.798- 257 1.84 289 1.88 265 1.89 269 1.90
390 0.044 0.267 0.930- 258 1.84 290 1.88 266 1.89 270 1.90
391 0.044 0.267 0.063- 259 1.84 291 1.88 267 1.89 271 1.90
392 0.044 0.267 0.195- 260 1.84 292 1.88 268 1.89 272 1.90
393 0.356 0.133 0.732- 273 1.90 131 1.92 139 2.27
394 0.356 0.133 0.864- 285 1.84 253 1.88 277 1.89 274 1.90
395 0.356 0.133 0.997- 286 1.84 254 1.88 278 1.89 275 1.90
396 0.356 0.133 0.129- 287 1.84 255 1.88 279 1.89 276 1.90
397 0.178 0.067 0.798- 289 1.84 177 1.88 273 1.89 277 1.90
398 0.178 0.067 0.930- 290 1.84 178 1.88 274 1.89 278 1.90
399 0.178 0.067 0.063- 291 1.84 179 1.88 275 1.89 279 1.90
400 0.178 0.067 0.195- 292 1.84 180 1.88 276 1.89 280 1.90
401 0.689 0.133 0.732- 168 1.86 281 1.90 147 2.29
402 0.689 0.133 0.864- 293 1.84 261 1.88 285 1.89 282 1.90
403 0.689 0.133 0.997- 294 1.84 262 1.88 286 1.89 283 1.90
404 0.689 0.133 0.129- 295 1.84 263 1.88 287 1.89 284 1.90
405 0.511 0.067 0.798- 273 1.84 185 1.88 281 1.89 285 1.90
406 0.511 0.067 0.930- 274 1.84 186 1.88 282 1.89 286 1.90
407 0.511 0.067 0.063- 275 1.84 187 1.88 283 1.89 287 1.90
408 0.511 0.067 0.195- 276 1.84 188 1.88 284 1.89 288 1.90
409 0.022 0.133 0.732- 175 1.68 289 1.90
410 0.022 0.133 0.864- 277 1.84 269 1.88 293 1.89 290 1.90
411 0.022 0.133 0.997- 278 1.84 270 1.88 294 1.89 291 1.90
412 0.022 0.133 0.129- 279 1.84 271 1.88 295 1.89 292 1.90
413 0.844 0.067 0.798- 281 1.84 193 1.88 289 1.89 293 1.90
414 0.844 0.067 0.930- 282 1.84 194 1.88 290 1.89 294 1.90
415 0.844 0.067 0.063- 283 1.84 195 1.88 291 1.89 295 1.90
416 0.844 0.067 0.195- 284 1.84 196 1.88 292 1.89 296 1.90
LATTYP: Found a simple monoclinic cell.
ALAT = 9.1809500000
B/A-ratio = 4.0929707710
C/A-ratio = 1.4601647979
COS(beta) = -0.0836013181
Lattice vectors:
A1 = ( 9.1809500000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -37.5773600000)
A3 = ( -1.1207341900, 13.3587704300, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 4608.7205
direct lattice vectors reciprocal lattice vectors
9.180950000 0.000000000 0.000000000 0.108921190 0.009137944 0.000000000
-1.120734190 13.358770430 0.000000000 0.000000000 0.074857189 0.000000000
0.000000000 0.000000000 37.577360000 0.000000000 0.000000000 0.026611768
length of vectors
9.180950000 13.405700001 37.577360000 0.109303832 0.074857189 0.026611768
position of ions in fractional coordinates (direct lattice)
0.151515150 0.969696970 0.364612630
0.030303030 0.893939390 0.635387370
0.151515150 0.969696970 0.472922530
0.030303030 0.893939390 0.527077470
0.151515150 0.969696970 0.581232420
0.030303030 0.893939390 0.418767580
0.151515150 0.969696970 0.689542320
0.030303030 0.893939390 0.310457680
0.303030300 0.939393940 0.635387370
0.303030300 0.939393940 0.527077470
0.303030300 0.939393940 0.418767580
0.303030300 0.939393940 0.310457680
0.575757580 0.984848480 0.635387370
0.575757580 0.984848480 0.527077470
0.575757580 0.984848480 0.418767580
0.575757580 0.984848480 0.310457680
0.787878790 0.742424240 0.364612630
0.666666670 0.666666670 0.635387370
0.787878790 0.742424240 0.472922530
0.666666670 0.666666670 0.527077470
0.787878790 0.742424240 0.581232420
0.666666670 0.666666670 0.418767580
0.787878790 0.742424240 0.689542320
0.666666670 0.666666670 0.310457680
0.060606060 0.787878790 0.364612630
0.939393940 0.712121210 0.635387370
0.060606060 0.787878790 0.472922530
0.939393940 0.712121210 0.527077470
0.060606060 0.787878790 0.581232420
0.939393940 0.712121210 0.418767580
0.060606060 0.787878790 0.689542320
0.939393940 0.712121210 0.310457680
0.333333330 0.833333330 0.364612630
0.212121210 0.757575760 0.635387370
0.333333330 0.833333330 0.472922530
0.212121210 0.757575760 0.527077470
0.333333330 0.833333330 0.581232420
0.212121210 0.757575760 0.418767580
0.333333330 0.833333330 0.689542320
0.212121210 0.757575760 0.310457680
0.606060610 0.878787880 0.364612630
0.484848480 0.803030300 0.635387370
0.606060610 0.878787880 0.472922530
0.484848480 0.803030300 0.527077470
0.606060610 0.878787880 0.581232420
0.484848480 0.803030300 0.418767580
0.606060610 0.878787880 0.689542320
0.484848480 0.803030300 0.310457680
0.878787880 0.924242420 0.364612630
0.757575760 0.848484850 0.635387370
0.878787880 0.924242420 0.472922530
0.757575760 0.848484850 0.527077470
0.878787880 0.924242420 0.581232420
0.757575760 0.848484850 0.418767580
0.878787880 0.924242420 0.689542320
0.757575760 0.848484850 0.310457680
0.696969700 0.560606060 0.364612630
0.575757580 0.484848480 0.635387370
0.696969700 0.560606060 0.472922530
0.575757580 0.484848480 0.527077470
0.696969700 0.560606060 0.581232420
0.575757580 0.484848480 0.418767580
0.696969700 0.560606060 0.689542320
0.575757580 0.484848480 0.310457680
0.969696970 0.606060610 0.364612630
0.848484850 0.530303030 0.635387370
0.969696970 0.606060610 0.472922530
0.848484850 0.530303030 0.527077470
0.969696970 0.606060610 0.581232420
0.848484850 0.530303030 0.418767580
0.969696970 0.606060610 0.689542320
0.848484850 0.530303030 0.310457680
0.242424240 0.651515150 0.364612630
0.121212120 0.575757580 0.635387370
0.242424240 0.651515150 0.472922530
0.121212120 0.575757580 0.527077470
0.242424240 0.651515150 0.581232420
0.121212120 0.575757580 0.418767580
0.242424240 0.651515150 0.689542320
0.121212120 0.575757580 0.310457680
0.515151520 0.696969700 0.364612630
0.393939390 0.621212120 0.635387370
0.515151520 0.696969700 0.472922530
0.393939390 0.621212120 0.527077470
0.515151520 0.696969700 0.581232420
0.393939390 0.621212120 0.418767580
0.515151520 0.696969700 0.689542320
0.393939390 0.621212120 0.310457680
0.333333330 0.333333330 0.364612630
0.333333330 0.333333330 0.472922530
0.333333330 0.333333330 0.581232420
0.333333330 0.333333330 0.689542320
0.606060610 0.378787880 0.364612630
0.484848480 0.303030300 0.635387370
0.606060610 0.378787880 0.472922530
0.484848480 0.303030300 0.527077470
0.606060610 0.378787880 0.581232420
0.484848480 0.303030300 0.418767580
0.606060610 0.378787880 0.689542320
0.484848480 0.303030300 0.310457680
0.878787880 0.424242420 0.364612630
0.757575760 0.348484850 0.635387370
0.878787880 0.424242420 0.472922530
0.757575760 0.348484850 0.527077470
0.878787880 0.424242420 0.581232420
0.757575760 0.348484850 0.418767580
0.878787880 0.424242420 0.689542320
0.757575760 0.348484850 0.310457680
0.151515150 0.469696970 0.364612630
0.030303030 0.393939390 0.635387370
0.151515150 0.469696970 0.472922530
0.030303030 0.393939390 0.527077470
0.151515150 0.469696970 0.581232420
0.030303030 0.393939390 0.418767580
0.151515150 0.469696970 0.689542320
0.030303030 0.393939390 0.310457680
0.424242420 0.515151520 0.364612630
0.303030300 0.439393940 0.635387370
0.424242420 0.515151520 0.472922530
0.303030300 0.439393940 0.527077470
0.424242420 0.515151520 0.581232420
0.303030300 0.439393940 0.418767580
0.424242420 0.515151520 0.689542320
0.303030300 0.439393940 0.310457680
0.242424240 0.151515150 0.364612630
0.121212120 0.075757580 0.635387370
0.242424240 0.151515150 0.472922530
0.121212120 0.075757580 0.527077470
0.242424240 0.151515150 0.581232420
0.121212120 0.075757580 0.418767580
0.242424240 0.151515150 0.689542320
0.121212120 0.075757580 0.310457680
0.515151520 0.196969700 0.364612630
0.393939390 0.121212120 0.635387370
0.515151520 0.196969700 0.472922530
0.393939390 0.121212120 0.527077470
0.515151520 0.196969700 0.581232420
0.393939390 0.121212120 0.418767580
0.515151520 0.196969700 0.689542320
0.393939390 0.121212120 0.310457680
0.787878790 0.242424240 0.364612630
0.666666670 0.166666670 0.635387370
0.787878790 0.242424240 0.472922530
0.666666670 0.166666670 0.527077470
0.787878790 0.242424240 0.581232420
0.666666670 0.166666670 0.418767580
0.787878790 0.242424240 0.689542320
0.666666670 0.166666670 0.310457680
0.060606060 0.287878790 0.364612630
0.939393940 0.212121210 0.635387370
0.060606060 0.287878790 0.472922530
0.939393940 0.212121210 0.527077470
0.060606060 0.287878790 0.581232420
0.939393940 0.212121210 0.418767580
0.060606060 0.287878790 0.689542320
0.939393940 0.212121210 0.310457680
0.212121210 0.257575760 0.635387370
0.212121210 0.257575760 0.527077470
0.212121210 0.257575760 0.418767580
0.212121210 0.257575760 0.310457680
0.424242420 0.015151520 0.364612630
0.424242420 0.015151520 0.472922530
0.424242420 0.015151520 0.581232420
0.424242420 0.015151520 0.689542320
0.696969700 0.060606060 0.364612630
0.696969700 0.060606060 0.472922530
0.696969700 0.060606060 0.581232420
0.696969700 0.060606060 0.689542320
0.969696970 0.106060610 0.364612630
0.848484850 0.030303030 0.635387370
0.969696970 0.106060610 0.472922530
0.848484850 0.030303030 0.527077470
0.969696970 0.106060610 0.581232420
0.848484850 0.030303030 0.418767580
0.969696970 0.106060610 0.689542320
0.848484850 0.030303030 0.310457680
0.155555560 0.933333330 0.782189860
0.155555560 0.933333330 0.914716470
0.155555560 0.933333330 0.047243070
0.155555560 0.933333330 0.179769680
0.977777780 0.866666670 0.848453160
0.977777780 0.866666670 0.980979770
0.977777780 0.866666670 0.113506380
0.977777780 0.866666670 0.246032980
0.488888890 0.933333330 0.782189860
0.488888890 0.933333330 0.914716470
0.488888890 0.933333330 0.047243070
0.488888890 0.933333330 0.179769680
0.311111110 0.866666670 0.848453160
0.311111110 0.866666670 0.980979770
0.311111110 0.866666670 0.113506380
0.311111110 0.866666670 0.246032980
0.822222220 0.933333330 0.782189860
0.822222220 0.933333330 0.914716470
0.822222220 0.933333330 0.047243070
0.822222220 0.933333330 0.179769680
0.644444440 0.866666670 0.848453160
0.644444440 0.866666670 0.980979770
0.644444440 0.866666670 0.113506380
0.644444440 0.866666670 0.246032980
0.955555560 0.733333330 0.782189860
0.955555560 0.733333330 0.914716470
0.955555560 0.733333330 0.047243070
0.955555560 0.733333330 0.179769680
0.777777780 0.666666670 0.848453160
0.777777780 0.666666670 0.980979770
0.777777780 0.666666670 0.113506380
0.777777780 0.666666670 0.246032980
0.288888890 0.733333330 0.782189860
0.288888890 0.733333330 0.914716470
0.288888890 0.733333330 0.047243070
0.288888890 0.733333330 0.179769680
0.111111110 0.666666670 0.848453160
0.111111110 0.666666670 0.980979770
0.111111110 0.666666670 0.113506380
0.111111110 0.666666670 0.246032980
0.622222220 0.733333330 0.782189860
0.622222220 0.733333330 0.914716470
0.622222220 0.733333330 0.047243070
0.622222220 0.733333330 0.179769680
0.444444440 0.666666670 0.848453160
0.444444440 0.666666670 0.980979770
0.444444440 0.666666670 0.113506380
0.444444440 0.666666670 0.246032980
0.755555560 0.533333330 0.782189860
0.755555560 0.533333330 0.914716470
0.755555560 0.533333330 0.047243070
0.755555560 0.533333330 0.179769680
0.577777780 0.466666670 0.848453160
0.577777780 0.466666670 0.980979770
0.577777780 0.466666670 0.113506380
0.577777780 0.466666670 0.246032980
0.088888890 0.533333330 0.782189860
0.088888890 0.533333330 0.914716470
0.088888890 0.533333330 0.047243070
0.088888890 0.533333330 0.179769680
0.911111110 0.466666670 0.848453160
0.911111110 0.466666670 0.980979770
0.911111110 0.466666670 0.113506380
0.911111110 0.466666670 0.246032980
0.422222220 0.533333330 0.782189860
0.422222220 0.533333330 0.914716470
0.422222220 0.533333330 0.047243070
0.422222220 0.533333330 0.179769680
0.244444440 0.466666670 0.848453160
0.244444440 0.466666670 0.980979770
0.244444440 0.466666670 0.113506380
0.244444440 0.466666670 0.246032980
0.555555560 0.333333330 0.782189860
0.555555560 0.333333330 0.914716470
0.555555560 0.333333330 0.047243070
0.555555560 0.333333330 0.179769680
0.377777780 0.266666670 0.848453160
0.377777780 0.266666670 0.980979770
0.377777780 0.266666670 0.113506380
0.377777780 0.266666670 0.246032980
0.888888890 0.333333330 0.782189860
0.888888890 0.333333330 0.914716470
0.888888890 0.333333330 0.047243070
0.888888890 0.333333330 0.179769680
0.711111110 0.266666670 0.848453160
0.711111110 0.266666670 0.980979770
0.711111110 0.266666670 0.113506380
0.711111110 0.266666670 0.246032980
0.222222220 0.333333330 0.782189860
0.222222220 0.333333330 0.914716470
0.222222220 0.333333330 0.047243070
0.222222220 0.333333330 0.179769680
0.044444440 0.266666670 0.848453160
0.044444440 0.266666670 0.980979770
0.044444440 0.266666670 0.113506380
0.044444440 0.266666670 0.246032980
0.355555560 0.133333330 0.782189860
0.355555560 0.133333330 0.914716470
0.355555560 0.133333330 0.047243070
0.355555560 0.133333330 0.179769680
0.177777780 0.066666670 0.848453160
0.177777780 0.066666670 0.980979770
0.177777780 0.066666670 0.113506380
0.177777780 0.066666670 0.246032980
0.688888890 0.133333330 0.782189860
0.688888890 0.133333330 0.914716470
0.688888890 0.133333330 0.047243070
0.688888890 0.133333330 0.179769680
0.511111110 0.066666670 0.848453160
0.511111110 0.066666670 0.980979770
0.511111110 0.066666670 0.113506380
0.511111110 0.066666670 0.246032980
0.022222220 0.133333330 0.782189860
0.022222220 0.133333330 0.914716470
0.022222220 0.133333330 0.047243070
0.022222220 0.133333330 0.179769680
0.844444440 0.066666670 0.848453160
0.844444440 0.066666670 0.980979770
0.844444440 0.066666670 0.113506380
0.844444440 0.066666670 0.246032980
0.155555560 0.933333330 0.731564700
0.155555560 0.933333330 0.864091300
0.155555560 0.933333330 0.996617910
0.155555560 0.933333330 0.129144520
0.977777780 0.866666670 0.797828000
0.977777780 0.866666670 0.930354610
0.977777780 0.866666670 0.062881210
0.977777780 0.866666670 0.195407820
0.488888890 0.933333330 0.731564700
0.488888890 0.933333330 0.864091300
0.488888890 0.933333330 0.996617910
0.488888890 0.933333330 0.129144520
0.311111110 0.866666670 0.797828000
0.311111110 0.866666670 0.930354610
0.311111110 0.866666670 0.062881210
0.311111110 0.866666670 0.195407820
0.822222220 0.933333330 0.731564700
0.822222220 0.933333330 0.864091300
0.822222220 0.933333330 0.996617910
0.822222220 0.933333330 0.129144520
0.644444440 0.866666670 0.797828000
0.644444440 0.866666670 0.930354610
0.644444440 0.866666670 0.062881210
0.644444440 0.866666670 0.195407820
0.955555560 0.733333330 0.731564700
0.955555560 0.733333330 0.864091300
0.955555560 0.733333330 0.996617910
0.955555560 0.733333330 0.129144520
0.777777780 0.666666670 0.797828000
0.777777780 0.666666670 0.930354610
0.777777780 0.666666670 0.062881210
0.777777780 0.666666670 0.195407820
0.288888890 0.733333330 0.731564700
0.288888890 0.733333330 0.864091300
0.288888890 0.733333330 0.996617910
0.288888890 0.733333330 0.129144520
0.111111110 0.666666670 0.797828000
0.111111110 0.666666670 0.930354610
0.111111110 0.666666670 0.062881210
0.111111110 0.666666670 0.195407820
0.622222220 0.733333330 0.731564700
0.622222220 0.733333330 0.864091300
0.622222220 0.733333330 0.996617910
0.622222220 0.733333330 0.129144520
0.444444440 0.666666670 0.797828000
0.444444440 0.666666670 0.930354610
0.444444440 0.666666670 0.062881210
0.444444440 0.666666670 0.195407820
0.755555560 0.533333330 0.731564700
0.755555560 0.533333330 0.864091300
0.755555560 0.533333330 0.996617910
0.755555560 0.533333330 0.129144520
0.577777780 0.466666670 0.797828000
0.577777780 0.466666670 0.930354610
0.577777780 0.466666670 0.062881210
0.577777780 0.466666670 0.195407820
0.088888890 0.533333330 0.731564700
0.088888890 0.533333330 0.864091300
0.088888890 0.533333330 0.996617910
0.088888890 0.533333330 0.129144520
0.911111110 0.466666670 0.797828000
0.911111110 0.466666670 0.930354610
0.911111110 0.466666670 0.062881210
0.911111110 0.466666670 0.195407820
0.422222220 0.533333330 0.731564700
0.422222220 0.533333330 0.864091300
0.422222220 0.533333330 0.996617910
0.422222220 0.533333330 0.129144520
0.244444440 0.466666670 0.797828000
0.244444440 0.466666670 0.930354610
0.244444440 0.466666670 0.062881210
0.244444440 0.466666670 0.195407820
0.555555560 0.333333330 0.731564700
0.555555560 0.333333330 0.864091300
0.555555560 0.333333330 0.996617910
0.555555560 0.333333330 0.129144520
0.377777780 0.266666670 0.797828000
0.377777780 0.266666670 0.930354610
0.377777780 0.266666670 0.062881210
0.377777780 0.266666670 0.195407820
0.888888890 0.333333330 0.731564700
0.888888890 0.333333330 0.864091300
0.888888890 0.333333330 0.996617910
0.888888890 0.333333330 0.129144520
0.711111110 0.266666670 0.797828000
0.711111110 0.266666670 0.930354610
0.711111110 0.266666670 0.062881210
0.711111110 0.266666670 0.195407820
0.222222220 0.333333330 0.731564700
0.222222220 0.333333330 0.864091300
0.222222220 0.333333330 0.996617910
0.222222220 0.333333330 0.129144520
0.044444440 0.266666670 0.797828000
0.044444440 0.266666670 0.930354610
0.044444440 0.266666670 0.062881210
0.044444440 0.266666670 0.195407820
0.355555560 0.133333330 0.731564700
0.355555560 0.133333330 0.864091300
0.355555560 0.133333330 0.996617910
0.355555560 0.133333330 0.129144520
0.177777780 0.066666670 0.797828000
0.177777780 0.066666670 0.930354610
0.177777780 0.066666670 0.062881210
0.177777780 0.066666670 0.195407820
0.688888890 0.133333330 0.731564700
0.688888890 0.133333330 0.864091300
0.688888890 0.133333330 0.996617910
0.688888890 0.133333330 0.129144520
0.511111110 0.066666670 0.797828000
0.511111110 0.066666670 0.930354610
0.511111110 0.066666670 0.062881210
0.511111110 0.066666670 0.195407820
0.022222220 0.133333330 0.731564700
0.022222220 0.133333330 0.864091300
0.022222220 0.133333330 0.996617910
0.022222220 0.133333330 0.129144520
0.844444440 0.066666670 0.797828000
0.844444440 0.066666670 0.930354610
0.844444440 0.066666670 0.062881210
0.844444440 0.066666670 0.195407820
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.054460595 0.004568972 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.074857189 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.026611768 0.000000000 0.000000000 1.000000000
Length of vectors
0.054651916 0.074857189 0.026611768
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.054461 0.004569 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 1527
number of dos NEDOS = 301 number of ions NIONS = 416
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 645120
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 5719
dimension x,y,z NGX = 48 NGY = 70 NGZ = 192
dimension x,y,z NGXF= 96 NGYF= 140 NGZF= 384
support grid NGXF= 96 NGYF= 140 NGZF= 384
ions per type = 176 120 120
NGX,Y,Z is equivalent to a cutoff of 8.69, 8.68, 8.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.38, 17.36, 16.99 a.u.
SYSTEM = AlN-Co-AlN interface optimization (test-
POSCAR = AlN-Co-AlN interface optimization (test-
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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 14.97 21.86 61.28*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 = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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 = 3 stress and relaxation
IWAVPR = 11 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= -0.193E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 58.93 26.98 14.00
Ionic Valenz
ZVAL = 9.00 3.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 1.18 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 2544.0000 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; METHOD = LEGACY
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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.16E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.08 74.76
Fermi-wavevector in a.u.,A,eV,Ry = 1.342931 2.537772 24.537618 1.803464
Thomas-Fermi vector in A = 2.471046
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
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 255
reciprocal 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 : 4608.72
direct lattice vectors reciprocal lattice vectors
9.180950000 0.000000000 0.000000000 0.108921190 0.009137944 0.000000000
-1.120734190 13.358770430 0.000000000 0.000000000 0.074857189 0.000000000
0.000000000 0.000000000 37.577360000 0.000000000 0.000000000 0.026611768
length of vectors
9.180950000 13.405700001 37.577360000 0.109303832 0.074857189 0.026611768
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.05446060 0.00456897 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.15151515 0.96969697 0.36461263
0.03030303 0.89393939 0.63538737
0.15151515 0.96969697 0.47292253
0.03030303 0.89393939 0.52707747
0.15151515 0.96969697 0.58123242
0.03030303 0.89393939 0.41876758
0.15151515 0.96969697 0.68954232
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position of ions in cartesian coordinates (Angst):
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-0.72365783 11.94193109 23.87617994
0.30428047 12.95395921 17.77118016
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4.18224819 13.15636475 23.87617994
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4.18224819 13.15636475 15.73618011
4.18224819 13.15636475 11.66618001
6.40141555 9.91787498 13.70118006
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4.57932453 11.73952555 13.70118006
3.55138614 10.72749743 23.87617994
4.57932453 11.73952555 17.77118016
3.55138614 10.72749743 19.80617984
4.57932453 11.73952555 21.84117989
3.55138614 10.72749743 15.73618011
4.57932453 11.73952555 25.91117999
3.55138614 10.72749743 11.66618001
7.03227751 12.34674231 13.70118006
6.00433919 11.33471432 23.87617994
7.03227751 12.34674231 17.77118016
6.00433919 11.33471432 19.80617984
7.03227751 12.34674231 21.84117989
6.00433919 11.33471432 15.73618011
7.03227751 12.34674231 25.91117999
6.00433919 11.33471432 11.66618001
5.77055359 7.48900766 13.70118006
4.74261529 6.47697954 23.87617994
5.77055359 7.48900766 17.77118016
4.74261529 6.47697954 19.80617984
5.77055359 7.48900766 21.84117989
4.74261529 6.47697954 15.73618011
5.77055359 7.48900766 25.91117999
4.74261529 6.47697954 11.66618001
8.22350655 8.09622456 13.70118006
7.19556825 7.08419644 23.87617994
8.22350655 8.09622456 17.77118016
7.19556825 7.08419644 19.80617984
8.22350655 8.09622456 21.84117989
7.19556825 7.08419644 15.73618011
8.22350655 8.09622456 25.91117999
7.19556825 7.08419644 11.66618001
1.49550952 8.70344132 13.70118006
0.46757121 7.69141333 23.87617994
1.49550952 8.70344132 17.77118016
0.46757121 7.69141333 19.80617984
1.49550952 8.70344132 21.84117989
0.46757121 7.69141333 15.73618011
1.49550952 8.70344132 25.91117999
0.46757121 7.69141333 11.66618001
3.94846258 9.31065822 13.70118006
2.92052418 8.29863010 23.87617994
3.94846258 9.31065822 17.77118016
2.92052418 8.29863010 19.80617984
3.94846258 9.31065822 21.84117989
2.92052418 8.29863010 15.73618011
3.94846258 9.31065822 25.91117999
2.92052418 8.29863010 11.66618001
2.68673858 4.45292343 13.70118006
2.68673858 4.45292343 17.77118016
2.68673858 4.45292343 21.84117989
2.68673858 4.45292343 25.91117999
5.13969163 5.06014033 13.70118006
4.11175323 4.04811221 23.87617994
5.13969163 5.06014033 17.77118016
4.11175323 4.04811221 19.80617984
5.13969163 5.06014033 21.84117989
4.11175323 4.04811221 15.73618011
5.13969163 5.06014033 25.91117999
4.11175323 4.04811221 11.66618001
7.59264460 5.66735710 13.70118006
6.56470629 4.65532911 23.87617994
7.59264460 5.66735710 17.77118016
6.56470629 4.65532911 19.80617984
7.59264460 5.66735710 21.84117989
6.56470629 4.65532911 15.73618011
7.59264460 5.66735710 25.91117999
6.56470629 4.65532911 11.66618001
0.86464756 6.27457399 13.70118006
-0.16329074 5.26254587 23.87617994
0.86464756 6.27457399 17.77118016
-0.16329074 5.26254587 19.80617984
0.86464756 6.27457399 21.84117989
-0.16329074 5.26254587 15.73618011
0.86464756 6.27457399 25.91117999
-0.16329074 5.26254587 11.66618001
3.31760052 6.88179089 13.70118006
2.28966222 5.86976277 23.87617994
3.31760052 6.88179089 17.77118016
2.28966222 5.86976277 19.80617984
3.31760052 6.88179089 21.84117989
2.28966222 5.86976277 15.73618011
3.31760052 6.88179089 25.91117999
2.28966222 5.86976277 11.66618001
2.05587662 2.02405611 13.70118006
1.02793830 1.01202812 23.87617994
2.05587662 2.02405611 17.77118016
1.02793830 1.01202812 19.80617984
2.05587662 2.02405611 21.84117989
1.02793830 1.01202812 15.73618011
2.05587662 2.02405611 25.91117999
1.02793830 1.01202812 11.66618001
4.50882967 2.63127300 13.70118006
3.48089128 1.61924488 23.87617994
4.50882967 2.63127300 17.77118016
3.48089128 1.61924488 19.80617984
4.50882967 2.63127300 21.84117989
3.48089128 1.61924488 15.73618011
4.50882967 2.63127300 25.91117999
3.48089128 1.61924488 11.66618001
6.96178264 3.23848977 13.70118006
5.93384433 2.22646178 23.87617994
6.96178264 3.23848977 17.77118016
5.93384433 2.22646178 19.80617984
6.96178264 3.23848977 21.84117989
5.93384433 2.22646178 15.73618011
6.96178264 3.23848977 25.91117999
5.93384433 2.22646178 11.66618001
0.23378560 3.84570667 13.70118006
8.38679730 2.83367855 23.87617994
0.23378560 3.84570667 17.77118016
8.38679730 2.83367855 19.80617984
0.23378560 3.84570667 21.84117989
8.38679730 2.83367855 15.73618011
0.23378560 3.84570667 25.91117999
8.38679730 2.83367855 11.66618001
1.65880026 3.44089545 23.87617994
1.65880026 3.44089545 19.80617984
1.65880026 3.44089545 15.73618011
1.65880026 3.44089545 11.66618001
3.87796762 0.20240568 13.70118006
3.87796762 0.20240568 17.77118016
3.87796762 0.20240568 21.84117989
3.87796762 0.20240568 25.91117999
6.33092068 0.80962244 13.70118006
6.33092068 0.80962244 17.77118016
6.33092068 0.80962244 21.84117989
6.33092068 0.80962244 25.91117999
8.78387364 1.41683934 13.70118006
7.75593534 0.40481122 23.87617994
8.78387364 1.41683934 17.77118016
7.75593534 0.40481122 19.80617984
8.78387364 1.41683934 21.84117989
7.75593534 0.40481122 15.73618011
8.78387364 1.41683934 25.91117999
7.75593534 0.40481122 11.66618001
0.38212924 12.46818569 29.39262996
0.38212924 12.46818569 34.37263009
0.38212924 12.46818569 1.77526985
0.38212924 12.46818569 6.75526998
8.00562594 11.57760108 31.88262984
8.00562594 11.57760108 36.86262997
8.00562594 11.57760108 4.26527010
8.00562594 11.57760108 9.24526986
3.44244588 12.46818569 29.39262996
3.44244588 12.46818569 34.37263009
3.44244588 12.46818569 1.77526985
3.44244588 12.46818569 6.75526998
1.88499258 11.57760108 31.88262984
1.88499258 11.57760108 36.86262997
1.88499258 11.57760108 4.26527010
1.88499258 11.57760108 9.24526986
6.50276252 12.46818569 29.39262996
6.50276252 12.46818569 34.37263009
6.50276252 12.46818569 1.77526985
6.50276252 12.46818569 6.75526998
4.94530921 11.57760108 31.88262984
4.94530921 11.57760108 36.86262997
4.94530921 11.57760108 4.26527010
4.94530921 11.57760108 9.24526986
7.95103608 9.79643160 29.39262996
7.95103608 9.79643160 34.37263009
7.95103608 9.79643160 1.77526985
7.95103608 9.79643160 6.75526998
6.39358278 8.90584700 31.88262984
6.39358278 8.90584700 36.86262997
6.39358278 8.90584700 4.26527010
6.39358278 8.90584700 9.24526986
1.83040272 9.79643160 29.39262996
1.83040272 9.79643160 34.37263009
1.83040272 9.79643160 1.77526985
1.83040272 9.79643160 6.75526998
0.27294941 8.90584700 31.88262984
0.27294941 8.90584700 36.86262997
0.27294941 8.90584700 4.26527010
0.27294941 8.90584700 9.24526986
4.89071936 9.79643160 29.39262996
4.89071936 9.79643160 34.37263009
4.89071936 9.79643160 1.77526985
4.89071936 9.79643160 6.75526998
3.33326605 8.90584700 31.88262984
3.33326605 8.90584700 36.86262997
3.33326605 8.90584700 4.26527010
3.33326605 8.90584700 9.24526986
6.33899292 7.12467752 29.39262996
6.33899292 7.12467752 34.37263009
6.33899292 7.12467752 1.77526985
6.33899292 7.12467752 6.75526998
4.78153962 6.23409291 31.88262984
4.78153962 6.23409291 36.86262997
4.78153962 6.23409291 4.26527010
4.78153962 6.23409291 9.24526986
0.21835956 7.12467752 29.39262996
0.21835956 7.12467752 34.37263009
0.21835956 7.12467752 1.77526985
0.21835956 7.12467752 6.75526998
7.84185625 6.23409291 31.88262984
7.84185625 6.23409291 36.86262997
7.84185625 6.23409291 4.26527010
7.84185625 6.23409291 9.24526986
3.27867619 7.12467752 29.39262996
3.27867619 7.12467752 34.37263009
3.27867619 7.12467752 1.77526985
3.27867619 7.12467752 6.75526998
1.72122289 6.23409291 31.88262984
1.72122289 6.23409291 36.86262997
1.72122289 6.23409291 4.26527010
1.72122289 6.23409291 9.24526986
4.72694976 4.45292343 29.39262996
4.72694976 4.45292343 34.37263009
4.72694976 4.45292343 1.77526985
4.72694976 4.45292343 6.75526998
3.16949645 3.56233883 31.88262984
3.16949645 3.56233883 36.86262997
3.16949645 3.56233883 4.26527010
3.16949645 3.56233883 9.24526986
7.78726640 4.45292343 29.39262996
7.78726640 4.45292343 34.37263009
7.78726640 4.45292343 1.77526985
7.78726640 4.45292343 6.75526998
6.22981309 3.56233883 31.88262984
6.22981309 3.56233883 36.86262997
6.22981309 3.56233883 4.26527010
6.22981309 3.56233883 9.24526986
1.66663303 4.45292343 29.39262996
1.66663303 4.45292343 34.37263009
1.66663303 4.45292343 1.77526985
1.66663303 4.45292343 6.75526998
0.10917973 3.56233883 31.88262984
0.10917973 3.56233883 36.86262997
0.10917973 3.56233883 4.26527010
0.10917973 3.56233883 9.24526986
3.11490660 1.78116935 29.39262996
3.11490660 1.78116935 34.37263009
3.11490660 1.78116935 1.77526985
3.11490660 1.78116935 6.75526998
1.55745329 0.89058474 31.88262984
1.55745329 0.89058474 36.86262997
1.55745329 0.89058474 4.26527010
1.55745329 0.89058474 9.24526986
6.17522323 1.78116935 29.39262996
6.17522323 1.78116935 34.37263009
6.17522323 1.78116935 1.77526985
6.17522323 1.78116935 6.75526998
4.61776993 0.89058474 31.88262984
4.61776993 0.89058474 36.86262997
4.61776993 0.89058474 4.26527010
4.61776993 0.89058474 9.24526986
0.05458987 1.78116935 29.39262996
0.05458987 1.78116935 34.37263009
0.05458987 1.78116935 1.77526985
0.05458987 1.78116935 6.75526998
7.67808657 0.89058474 31.88262984
7.67808657 0.89058474 36.86262997
7.67808657 0.89058474 4.26527010
7.67808657 0.89058474 9.24526986
0.38212924 12.46818569 27.49027010
0.38212924 12.46818569 32.47026985
0.38212924 12.46818569 37.45026999
0.38212924 12.46818569 4.85291012
8.00562594 11.57760108 29.98026997
8.00562594 11.57760108 34.96027011
8.00562594 11.57760108 2.36290987
8.00562594 11.57760108 7.34291000
3.44244588 12.46818569 27.49027010
3.44244588 12.46818569 32.47026985
3.44244588 12.46818569 37.45026999
3.44244588 12.46818569 4.85291012
1.88499258 11.57760108 29.98026997
1.88499258 11.57760108 34.96027011
1.88499258 11.57760108 2.36290987
1.88499258 11.57760108 7.34291000
6.50276252 12.46818569 27.49027010
6.50276252 12.46818569 32.47026985
6.50276252 12.46818569 37.45026999
6.50276252 12.46818569 4.85291012
4.94530921 11.57760108 29.98026997
4.94530921 11.57760108 34.96027011
4.94530921 11.57760108 2.36290987
4.94530921 11.57760108 7.34291000
7.95103608 9.79643160 27.49027010
7.95103608 9.79643160 32.47026985
7.95103608 9.79643160 37.45026999
7.95103608 9.79643160 4.85291012
6.39358278 8.90584700 29.98026997
6.39358278 8.90584700 34.96027011
6.39358278 8.90584700 2.36290987
6.39358278 8.90584700 7.34291000
1.83040272 9.79643160 27.49027010
1.83040272 9.79643160 32.47026985
1.83040272 9.79643160 37.45026999
1.83040272 9.79643160 4.85291012
0.27294941 8.90584700 29.98026997
0.27294941 8.90584700 34.96027011
0.27294941 8.90584700 2.36290987
0.27294941 8.90584700 7.34291000
4.89071936 9.79643160 27.49027010
4.89071936 9.79643160 32.47026985
4.89071936 9.79643160 37.45026999
4.89071936 9.79643160 4.85291012
3.33326605 8.90584700 29.98026997
3.33326605 8.90584700 34.96027011
3.33326605 8.90584700 2.36290987
3.33326605 8.90584700 7.34291000
6.33899292 7.12467752 27.49027010
6.33899292 7.12467752 32.47026985
6.33899292 7.12467752 37.45026999
6.33899292 7.12467752 4.85291012
4.78153962 6.23409291 29.98026997
4.78153962 6.23409291 34.96027011
4.78153962 6.23409291 2.36290987
4.78153962 6.23409291 7.34291000
0.21835956 7.12467752 27.49027010
0.21835956 7.12467752 32.47026985
0.21835956 7.12467752 37.45026999
0.21835956 7.12467752 4.85291012
7.84185625 6.23409291 29.98026997
7.84185625 6.23409291 34.96027011
7.84185625 6.23409291 2.36290987
7.84185625 6.23409291 7.34291000
3.27867619 7.12467752 27.49027010
3.27867619 7.12467752 32.47026985
3.27867619 7.12467752 37.45026999
3.27867619 7.12467752 4.85291012
1.72122289 6.23409291 29.98026997
1.72122289 6.23409291 34.96027011
1.72122289 6.23409291 2.36290987
1.72122289 6.23409291 7.34291000
4.72694976 4.45292343 27.49027010
4.72694976 4.45292343 32.47026985
4.72694976 4.45292343 37.45026999
4.72694976 4.45292343 4.85291012
3.16949645 3.56233883 29.98026997
3.16949645 3.56233883 34.96027011
3.16949645 3.56233883 2.36290987
3.16949645 3.56233883 7.34291000
7.78726640 4.45292343 27.49027010
7.78726640 4.45292343 32.47026985
7.78726640 4.45292343 37.45026999
7.78726640 4.45292343 4.85291012
6.22981309 3.56233883 29.98026997
6.22981309 3.56233883 34.96027011
6.22981309 3.56233883 2.36290987
6.22981309 3.56233883 7.34291000
1.66663303 4.45292343 27.49027010
1.66663303 4.45292343 32.47026985
1.66663303 4.45292343 37.45026999
1.66663303 4.45292343 4.85291012
0.10917973 3.56233883 29.98026997
0.10917973 3.56233883 34.96027011
0.10917973 3.56233883 2.36290987
0.10917973 3.56233883 7.34291000
3.11490660 1.78116935 27.49027010
3.11490660 1.78116935 32.47026985
3.11490660 1.78116935 37.45026999
3.11490660 1.78116935 4.85291012
1.55745329 0.89058474 29.98026997
1.55745329 0.89058474 34.96027011
1.55745329 0.89058474 2.36290987
1.55745329 0.89058474 7.34291000
6.17522323 1.78116935 27.49027010
6.17522323 1.78116935 32.47026985
6.17522323 1.78116935 37.45026999
6.17522323 1.78116935 4.85291012
4.61776993 0.89058474 29.98026997
4.61776993 0.89058474 34.96027011
4.61776993 0.89058474 2.36290987
4.61776993 0.89058474 7.34291000
0.05458987 1.78116935 27.49027010
0.05458987 1.78116935 32.47026985
0.05458987 1.78116935 37.45026999
0.05458987 1.78116935 4.85291012
7.67808657 0.89058474 29.98026997
7.67808657 0.89058474 34.96027011
7.67808657 0.89058474 2.36290987
7.67808657 0.89058474 7.34291000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 83661
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 83732
maximum and minimum number of plane-waves per node : 83732 83661
maximum number of plane-waves: 83732
maximum index in each direction:
IXMAX= 14 IYMAX= 21 IZMAX= 61
IXMIN= -15 IYMIN= -21 IZMIN= -61
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 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 250 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 2309799. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 629672. kBytes
fftplans : 60550. kBytes
grid : 136392. kBytes
one-center: 6469. kBytes
wavefun : 1446716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 43 NGZ =123
(NGX = 96 NGY =140 NGZ =384)
gives a total of 153381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 2544.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1802 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 5x 3x 1
Maximum number of reciprocal cells 2x 2x 6
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------