vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.09.06 21:50:25
running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on NCORE= 1 cores, 36 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = VASP MD nVT 200fs 2fs 873K
PREC = Low
ENCUT = 300.000
IBRION = 0
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = 0
POTIM = 2
NBLOCK = 1
TEBEG = 873
NWRITE = -1
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 60
ALGO = Very Fast (RMM-DIIS)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.22 1.11 1.18 0.73
NPAR = 36
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| ----> 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 Ge_d 03Jul2007 :
energy of atom 1 EATOM=-2596.2402
kinetic energy error for atom= 0.0332 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 3 EATOM= -53.5387
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 1.1955 (will be added to EATOM!!)
POSCAR: VASP MD nVT 200fs 2fs 873K
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 0.074 0.885 0.610- 4 2.41 134 2.43 103 2.45 127 2.47 13 2.49 2 2.51 109 2.62
2 0.184 0.951 0.665- 13 2.30 155 2.40 36 2.44 58 2.50 1 2.51 213 2.56
3 0.183 0.755 0.611- 142 2.34 134 2.35 6 2.44 20 2.47 148 2.49 127 2.53
4 0.000 0.943 0.555- 202 2.27 165 2.35 1 2.41 13 2.44 47 2.53
5 0.041 0.574 0.556- 197 2.34 130 2.38 192 2.39 131 2.42 105 2.45 125 2.78
6 0.076 0.693 0.664- 192 2.34 3 2.44 134 2.54 148 2.77 12 2.86 335 2.87
7 0.070 0.882 0.386- 107 2.41 106 2.45 132 2.47 14 2.49 8 2.51
8 0.179 0.947 0.441- 14 2.30 128 2.34 159 2.40 47 2.49 7 2.51
9 0.179 0.751 0.387- 146 2.34 11 2.44 29 2.47 132 2.53
10 0.036 0.571 0.333- 194 2.39 133 2.42 126 2.78
11 0.071 0.689 0.441- 194 2.34 130 2.37 9 2.44 129 2.46 197 2.73
12 0.027 0.563 0.679- 321 1.87 125 2.45 15 2.50 104 2.71 192 2.74 131 2.79 6 2.86
13 0.094 0.998 0.621- 2 2.30 46 2.41 4 2.44 58 2.45 1 2.49 109 2.53 202 2.58 45 2.78
14 0.090 0.995 0.397- 8 2.30 55 2.41 107 2.44 7 2.49 206 2.58 47 2.58 54 2.78
15 0.017 0.451 0.665- 125 2.30 131 2.40 57 2.44 12 2.50 110 2.51 323 2.84
16 0.017 0.255 0.611- 156 2.34 208 2.35 116 2.44 41 2.47 162 2.49 198 2.53
17 0.012 0.447 0.441- 126 2.30 135 2.34 133 2.40 105 2.49 117 2.51
18 0.012 0.251 0.387- 160 2.34 122 2.44 50 2.47 204 2.53
19 0.408 0.885 0.610- 23 2.41 147 2.43 20 2.45 136 2.47 38 2.49 21 2.51 36 2.62
20 0.295 0.822 0.659- 36 2.44 19 2.45 3 2.47 147 2.64 387 2.79
21 0.517 0.951 0.665- 38 2.30 183 2.40 78 2.44 100 2.50 19 2.51
22 0.517 0.755 0.611- 170 2.34 147 2.35 27 2.44 62 2.47 176 2.49 136 2.53
23 0.333 0.943 0.555- 155 2.27 128 2.35 19 2.41 38 2.44 89 2.53
24 0.374 0.574 0.556- 149 2.34 140 2.38 139 2.39 141 2.42 26 2.45 59 2.78
25 0.205 0.575 0.667- 59 2.41 131 2.43 139 2.48 375 2.49 148 2.51 37 2.71
26 0.275 0.510 0.498- 24 2.45 34 2.47 51 2.49 149 2.51 44 2.53 60 2.58
27 0.409 0.693 0.664- 139 2.34 22 2.44 147 2.54 373 2.55 176 2.77 37 2.86
28 0.403 0.882 0.386- 32 2.41 29 2.45 143 2.47 39 2.49 30 2.51
29 0.291 0.818 0.436- 138 2.38 128 2.45 28 2.45 9 2.47
30 0.512 0.947 0.441- 39 2.30 137 2.34 187 2.40 89 2.49 28 2.51
31 0.512 0.751 0.387- 174 2.34 35 2.44 71 2.47 143 2.53
32 0.329 0.940 0.331- 159 2.27 28 2.41 39 2.44
33 0.370 0.571 0.333- 144 2.39 145 2.42 60 2.78
34 0.201 0.571 0.443- 149 2.34 130 2.36 60 2.41 133 2.43 26 2.47 144 2.48
35 0.405 0.689 0.441- 144 2.34 140 2.37 31 2.44 138 2.46 149 2.73
36 0.320 0.932 0.677- 385 2.41 20 2.44 2 2.44 38 2.53 19 2.62 227 2.70 155 2.70
37 0.360 0.563 0.679- 59 2.45 42 2.50 25 2.71 139 2.74 141 2.79 27 2.86
38 0.428 0.998 0.621- 21 2.30 88 2.41 23 2.44 100 2.45 19 2.49 36 2.53 155 2.58 87 2.78
39 0.423 0.995 0.397- 30 2.30 97 2.41 32 2.44 28 2.49 159 2.58 89 2.58 96 2.78
40 0.241 0.385 0.610- 44 2.41 161 2.43 41 2.45 150 2.47 59 2.49 42 2.51 57 2.62
41 0.128 0.322 0.659- 57 2.44 40 2.45 16 2.47 161 2.64 363 2.70
42 0.350 0.451 0.665- 59 2.30 141 2.40 99 2.44 37 2.50 40 2.51 361 2.52
43 0.350 0.255 0.611- 184 2.34 161 2.35 48 2.44 83 2.47 190 2.49 150 2.53
44 0.167 0.443 0.555- 131 2.27 135 2.35 40 2.41 59 2.44 26 2.53
45 0.207 0.074 0.556- 163 2.34 154 2.38 153 2.39 155 2.42 47 2.45 13 2.78
46 0.038 0.075 0.667- 13 2.41 202 2.43 153 2.48 162 2.51 58 2.71 351 2.76
47 0.108 0.010 0.498- 45 2.45 55 2.47 8 2.49 163 2.51 4 2.53 14 2.58
48 0.242 0.193 0.664- 153 2.34 349 2.39 43 2.44 161 2.54 190 2.77 58 2.86
49 0.236 0.382 0.386- 53 2.41 50 2.45 157 2.47 60 2.49 51 2.51
50 0.124 0.318 0.436- 152 2.38 135 2.45 49 2.45 18 2.47
51 0.346 0.447 0.441- 60 2.30 151 2.34 145 2.40 26 2.49 49 2.51
52 0.345 0.251 0.387- 188 2.34 56 2.44 92 2.47 157 2.53
53 0.162 0.440 0.331- 133 2.27 49 2.41 60 2.44
54 0.203 0.071 0.333- 158 2.39 159 2.42 14 2.78
55 0.034 0.071 0.443- 163 2.34 201 2.36 14 2.41 206 2.43 47 2.47 158 2.48
56 0.238 0.189 0.441- 158 2.34 154 2.37 52 2.44 152 2.46 163 2.73
57 0.153 0.432 0.677- 41 2.44 15 2.44 59 2.53 40 2.62 131 2.70 361 2.73
58 0.194 0.063 0.679- 213 2.22 13 2.45 2 2.50 46 2.71 153 2.74 155 2.79 48 2.86
59 0.261 0.498 0.621- 42 2.30 25 2.41 44 2.44 37 2.45 40 2.49 57 2.53 131 2.58 24 2.78
60 0.257 0.495 0.397- 51 2.30 34 2.41 53 2.44 49 2.49 133 2.58 26 2.58 33 2.78
61 0.741 0.885 0.610- 65 2.41 175 2.43 62 2.45 164 2.47 80 2.49 63 2.51 78 2.62
62 0.628 0.822 0.659- 78 2.44 61 2.45 405 2.47 22 2.47 175 2.64
63 0.850 0.951 0.665- 80 2.30 202 2.40 109 2.44 124 2.50 61 2.51 421 2.65 299 2.84
64 0.850 0.755 0.611- 193 2.34 175 2.35 69 2.44 103 2.47 196 2.49 164 2.53
65 0.667 0.943 0.555- 183 2.27 137 2.35 61 2.41 80 2.44 115 2.53
66 0.707 0.574 0.556- 177 2.34 168 2.38 167 2.39 169 2.42 68 2.45 101 2.78
67 0.538 0.575 0.667- 393 2.17 101 2.41 141 2.43 167 2.48 176 2.51 79 2.71
68 0.608 0.510 0.498- 66 2.45 76 2.47 93 2.49 177 2.51 86 2.53 102 2.58
69 0.742 0.693 0.664- 167 2.34 64 2.44 175 2.54 281 2.74 196 2.77 79 2.86
70 0.736 0.882 0.386- 74 2.41 71 2.45 171 2.47 81 2.49 72 2.51
71 0.624 0.818 0.436- 166 2.38 137 2.45 70 2.45 31 2.47
72 0.846 0.947 0.441- 81 2.30 165 2.34 206 2.40 115 2.49 70 2.51
73 0.845 0.751 0.387- 195 2.34 77 2.44 106 2.47 171 2.53
74 0.662 0.940 0.331- 187 2.27 70 2.41 81 2.44
75 0.703 0.571 0.333- 172 2.39 173 2.42 102 2.78
76 0.534 0.571 0.443- 177 2.34 140 2.36 102 2.41 145 2.43 68 2.47 172 2.48
77 0.738 0.689 0.441- 172 2.34 168 2.37 73 2.44 166 2.46 177 2.73
78 0.653 0.932 0.677- 62 2.44 21 2.44 249 2.46 80 2.53 61 2.62 183 2.70 415 2.83
79 0.694 0.563 0.679- 283 2.18 101 2.45 84 2.50 67 2.71 167 2.74 169 2.79 69 2.86
80 0.761 0.998 0.621- 63 2.30 114 2.41 65 2.44 124 2.45 61 2.49 78 2.53 183 2.58 113 2.78
81 0.757 0.995 0.397- 72 2.30 121 2.41 74 2.44 70 2.49 187 2.58 115 2.58 120 2.78
82 0.574 0.385 0.610- 86 2.41 189 2.43 83 2.45 178 2.47 101 2.49 84 2.51 99 2.62
83 0.462 0.322 0.659- 237 2.40 99 2.44 82 2.45 43 2.47 189 2.64
84 0.684 0.451 0.665- 101 2.30 169 2.40 123 2.44 79 2.50 82 2.51 269 2.67
85 0.683 0.255 0.611- 203 2.34 189 2.35 90 2.44 111 2.47 209 2.49 178 2.53
86 0.500 0.443 0.555- 141 2.27 151 2.35 82 2.41 101 2.44 68 2.53
87 0.541 0.074 0.556- 191 2.34 182 2.38 181 2.39 183 2.42 89 2.45 38 2.78
88 0.372 0.075 0.667- 38 2.41 155 2.43 181 2.48 225 2.51 190 2.51 100 2.71
89 0.441 0.010 0.498- 87 2.45 97 2.47 30 2.49 191 2.51 23 2.53 39 2.58
90 0.576 0.193 0.664- 181 2.34 85 2.44 189 2.54 209 2.77 100 2.86
91 0.570 0.382 0.386- 95 2.41 92 2.45 185 2.47 102 2.49 93 2.51
92 0.457 0.318 0.436- 180 2.38 151 2.45 91 2.45 52 2.47
93 0.679 0.447 0.441- 102 2.30 179 2.34 173 2.40 68 2.49 91 2.51
94 0.679 0.251 0.387- 207 2.34 98 2.44 118 2.47 185 2.53
95 0.496 0.440 0.331- 145 2.27 91 2.41 102 2.44
96 0.536 0.071 0.333- 186 2.39 187 2.42 39 2.78
97 0.367 0.071 0.443- 191 2.34 154 2.36 39 2.41 159 2.43 89 2.47 186 2.48
98 0.571 0.189 0.441- 186 2.34 182 2.37 94 2.44 180 2.46 191 2.73
99 0.486 0.432 0.677- 395 2.39 83 2.44 42 2.44 101 2.53 82 2.62 141 2.70 237 2.82
100 0.527 0.063 0.679- 38 2.45 21 2.50 259 2.64 88 2.71 181 2.74 225 2.75 183 2.79 90 2.86
101 0.594 0.498 0.621- 84 2.30 67 2.41 86 2.44 79 2.45 82 2.49 99 2.53 141 2.58 66 2.78
102 0.590 0.495 0.397- 93 2.30 76 2.41 95 2.44 91 2.49 145 2.58 68 2.58 75 2.78
103 0.962 0.822 0.659- 109 2.44 1 2.45 64 2.47 134 2.64
104 0.872 0.575 0.667- 125 2.41 169 2.43 192 2.48 196 2.51 12 2.71
105 0.941 0.510 0.498- 5 2.45 108 2.47 17 2.49 197 2.51 112 2.53 126 2.58
106 0.957 0.818 0.436- 129 2.38 165 2.45 7 2.45 73 2.47
107 0.996 0.940 0.331- 206 2.27 7 2.41 14 2.44
108 0.867 0.571 0.443- 197 2.34 168 2.36 126 2.41 173 2.43 105 2.47 194 2.48
109 0.986 0.932 0.677- 103 2.44 63 2.44 13 2.53 421 2.53 1 2.62 343 2.65 202 2.70
110 0.908 0.385 0.610- 112 2.41 208 2.43 111 2.45 198 2.47 125 2.49 15 2.51 123 2.62
111 0.795 0.322 0.659- 123 2.44 110 2.45 85 2.47 208 2.64
112 0.833 0.443 0.555- 169 2.27 179 2.35 110 2.41 125 2.44 105 2.53
113 0.874 0.074 0.556- 210 2.34 201 2.38 200 2.39 202 2.42 115 2.45 80 2.78
114 0.705 0.075 0.667- 80 2.41 183 2.43 200 2.48 209 2.51 249 2.63 124 2.71
115 0.775 0.010 0.498- 113 2.45 121 2.47 72 2.49 210 2.51 65 2.53 81 2.58
116 0.909 0.193 0.664- 200 2.34 16 2.44 208 2.54 311 2.69 162 2.77 124 2.86
117 0.903 0.382 0.386- 119 2.41 118 2.45 204 2.47 126 2.49 17 2.51
118 0.791 0.318 0.436- 199 2.38 179 2.45 117 2.45 94 2.47
119 0.829 0.440 0.331- 173 2.27 117 2.41 126 2.44
120 0.870 0.071 0.333- 205 2.39 206 2.42 81 2.78
121 0.701 0.071 0.443- 210 2.34 182 2.36 81 2.41 187 2.43 115 2.47 205 2.48
122 0.905 0.189 0.441- 205 2.34 201 2.37 18 2.44 199 2.46 210 2.73
123 0.820 0.432 0.677- 269 2.08 111 2.44 84 2.44 125 2.53 110 2.62 169 2.70
124 0.860 0.063 0.679- 297 2.43 80 2.45 63 2.50 299 2.52 114 2.71 200 2.74 202 2.79 116 2.86
125 0.928 0.498 0.621- 15 2.30 104 2.41 112 2.44 12 2.45 110 2.49 123 2.53 169 2.58 5 2.78
126 0.923 0.495 0.397- 17 2.30 108 2.41 119 2.44 117 2.49 173 2.58 105 2.58 10 2.78
127 0.127 0.821 0.545- 129 2.37 128 2.41 1 2.47 3 2.53
128 0.237 0.885 0.497- 8 2.34 23 2.35 127 2.41 29 2.45
129 0.017 0.760 0.497- 193 2.36 127 2.37 106 2.38 11 2.46
130 0.139 0.633 0.498- 34 2.36 11 2.37 5 2.38 142 2.56 149 2.59
131 0.114 0.510 0.605- 44 2.27 15 2.40 5 2.42 25 2.43 59 2.58 57 2.70 12 2.79
132 0.122 0.817 0.321- 7 2.47 9 2.53
133 0.110 0.506 0.381- 53 2.27 17 2.40 10 2.42 34 2.43 60 2.58
134 0.113 0.809 0.667- 333 2.19 3 2.35 1 2.43 6 2.54 103 2.64
135 0.071 0.385 0.497- 17 2.34 44 2.35 198 2.41 50 2.45
136 0.460 0.821 0.545- 138 2.37 137 2.41 19 2.47 22 2.53
137 0.571 0.885 0.497- 30 2.34 65 2.35 136 2.41 71 2.45
138 0.351 0.760 0.497- 142 2.36 136 2.37 29 2.38 35 2.46
139 0.308 0.639 0.608- 142 2.30 27 2.34 24 2.39 148 2.47 25 2.48 149 2.58 37 2.74
140 0.473 0.633 0.498- 76 2.36 35 2.37 24 2.38 170 2.56 177 2.59
141 0.447 0.510 0.605- 86 2.27 42 2.40 24 2.42 67 2.43 101 2.58 99 2.70 37 2.79
142 0.252 0.701 0.553- 149 2.28 139 2.30 3 2.34 138 2.36 130 2.56
143 0.456 0.817 0.321- 28 2.47 31 2.53
144 0.303 0.635 0.384- 146 2.30 35 2.34 33 2.39 34 2.48
145 0.443 0.506 0.381- 95 2.27 51 2.40 33 2.42 76 2.43 102 2.58
146 0.247 0.697 0.329- 144 2.30 9 2.34
147 0.447 0.809 0.667- 22 2.35 19 2.43 27 2.54 20 2.64
148 0.238 0.690 0.676- 139 2.47 3 2.49 25 2.51 373 2.54 6 2.77
149 0.290 0.624 0.507- 142 2.28 24 2.34 34 2.34 26 2.51 139 2.58 130 2.59 35 2.73
150 0.294 0.321 0.545- 152 2.37 151 2.41 40 2.47 43 2.53
151 0.404 0.385 0.497- 51 2.34 86 2.35 150 2.41 92 2.45
152 0.184 0.260 0.497- 156 2.36 150 2.37 50 2.38 56 2.46
153 0.141 0.139 0.608- 156 2.30 48 2.34 45 2.39 162 2.47 46 2.48 163 2.58 58 2.74
154 0.306 0.133 0.498- 97 2.36 56 2.37 45 2.38 184 2.56 191 2.59
155 0.281 0.010 0.605- 23 2.27 2 2.40 45 2.42 88 2.43 38 2.58 36 2.70 58 2.79
156 0.085 0.201 0.553- 163 2.28 153 2.30 16 2.34 152 2.36 201 2.56
157 0.289 0.317 0.321- 49 2.47 52 2.53
158 0.137 0.135 0.384- 160 2.30 56 2.34 54 2.39 55 2.48
159 0.276 0.006 0.381- 32 2.27 8 2.40 54 2.42 97 2.43 39 2.58
160 0.080 0.197 0.329- 158 2.30 18 2.34
161 0.280 0.309 0.667- 43 2.35 40 2.43 48 2.54 41 2.64
162 0.071 0.190 0.676- 153 2.47 16 2.49 46 2.51 116 2.77
163 0.123 0.124 0.507- 156 2.28 45 2.34 55 2.34 47 2.51 153 2.58 201 2.59 56 2.73
164 0.794 0.821 0.545- 166 2.37 165 2.41 61 2.47 64 2.53
165 0.904 0.885 0.497- 72 2.34 4 2.35 164 2.41 106 2.45
166 0.684 0.760 0.497- 170 2.36 164 2.37 71 2.38 77 2.46
167 0.641 0.639 0.608- 170 2.30 69 2.34 66 2.39 176 2.47 67 2.48 177 2.58 79 2.74
168 0.806 0.633 0.498- 108 2.36 77 2.37 66 2.38 193 2.56 197 2.59
169 0.781 0.510 0.605- 112 2.27 84 2.40 66 2.42 104 2.43 125 2.58 123 2.70 79 2.79
170 0.585 0.701 0.553- 177 2.28 167 2.30 22 2.34 166 2.36 140 2.56
171 0.789 0.817 0.321- 70 2.47 73 2.53
172 0.637 0.635 0.384- 174 2.30 77 2.34 75 2.39 76 2.48
173 0.776 0.506 0.381- 119 2.27 93 2.40 75 2.42 108 2.43 126 2.58
174 0.580 0.697 0.329- 172 2.30 31 2.34
175 0.780 0.809 0.667- 64 2.35 61 2.43 423 2.51 69 2.54 62 2.64
176 0.571 0.690 0.676- 167 2.47 22 2.49 67 2.51 407 2.58 27 2.77
177 0.623 0.624 0.507- 170 2.28 66 2.34 76 2.34 68 2.51 167 2.58 140 2.59 77 2.73
178 0.627 0.321 0.545- 180 2.37 179 2.41 82 2.47 85 2.53
179 0.737 0.385 0.497- 93 2.34 112 2.35 178 2.41 118 2.45
180 0.517 0.260 0.497- 184 2.36 178 2.37 92 2.38 98 2.46
181 0.474 0.139 0.608- 184 2.30 90 2.34 87 2.39 190 2.47 88 2.48 191 2.58 100 2.74
182 0.639 0.133 0.498- 121 2.36 98 2.37 87 2.38 203 2.56 210 2.59
183 0.614 0.010 0.605- 65 2.27 21 2.40 87 2.42 114 2.43 80 2.58 78 2.70 100 2.79
184 0.418 0.201 0.553- 191 2.28 181 2.30 43 2.34 180 2.36 154 2.56
185 0.622 0.317 0.321- 91 2.47 94 2.53
186 0.470 0.135 0.384- 188 2.30 98 2.34 96 2.39 97 2.48
187 0.610 0.006 0.381- 74 2.27 30 2.40 96 2.42 121 2.43 81 2.58
188 0.414 0.197 0.329- 186 2.30 52 2.34
189 0.613 0.309 0.667- 85 2.35 82 2.43 90 2.54 271 2.59 83 2.64
190 0.405 0.190 0.676- 239 2.43 181 2.47 43 2.49 88 2.51 225 2.66 48 2.77
191 0.456 0.124 0.507- 184 2.28 87 2.34 97 2.34 89 2.51 181 2.58 154 2.59 98 2.73
192 0.974 0.639 0.608- 193 2.30 6 2.34 5 2.39 196 2.47 104 2.48 197 2.58 12 2.74
193 0.918 0.701 0.553- 197 2.28 192 2.30 64 2.34 129 2.36 168 2.56
194 0.970 0.635 0.384- 195 2.30 11 2.34 10 2.39 108 2.48
195 0.914 0.697 0.329- 194 2.30 73 2.34
196 0.905 0.690 0.676- 281 2.27 192 2.47 64 2.49 104 2.51 69 2.77
197 0.956 0.624 0.507- 193 2.28 5 2.34 108 2.34 105 2.51 192 2.58 168 2.59 11 2.73
198 0.960 0.321 0.545- 199 2.37 135 2.41 110 2.47 16 2.53
199 0.851 0.260 0.497- 203 2.36 198 2.37 118 2.38 122 2.46
200 0.808 0.139 0.608- 203 2.30 116 2.34 113 2.39 209 2.47 114 2.48 210 2.58 124 2.74
201 0.973 0.133 0.498- 55 2.36 122 2.37 113 2.38 156 2.56 163 2.59
202 0.947 0.010 0.605- 4 2.27 63 2.40 113 2.42 46 2.43 13 2.58 109 2.70 124 2.79
203 0.752 0.201 0.553- 210 2.28 200 2.30 85 2.34 199 2.36 182 2.56
204 0.956 0.317 0.321- 117 2.47 18 2.53
205 0.803 0.135 0.384- 207 2.30 122 2.34 120 2.39 121 2.48
206 0.943 0.006 0.381- 107 2.27 72 2.40 120 2.42 55 2.43 14 2.58
207 0.747 0.197 0.329- 205 2.30 94 2.34
208 0.947 0.309 0.667- 309 2.32 16 2.35 110 2.43 116 2.54 111 2.64
209 0.738 0.190 0.676- 257 2.13 200 2.47 85 2.49 114 2.51 90 2.77
210 0.790 0.124 0.507- 203 2.28 113 2.34 121 2.34 115 2.51 200 2.58 182 2.59 122 2.73
211 0.163 0.001 0.110- 627 1.87 433 1.87 625 1.89 629 1.94 428 1.98 435 2.05 212 2.69 341 2.77
212 0.160 0.002 0.003- 637 1.76 443 1.87 702 1.89 629 2.00 428 2.01 435 2.09 211 2.69 346 2.77
230 2.83
213 0.164 0.006 0.751- 630 1.99 631 2.00 439 2.02 58 2.22 2 2.56 214 2.60 227 2.77
214 0.163 0.004 0.854- 427 1.88 431 1.88 623 1.89 439 2.00 630 2.02 631 2.10 213 2.60 216 2.81
215 0.275 0.118 0.938- 471 1.84 443 1.88 456 1.91 427 1.96 454 1.96 430 1.96 216 2.61 241 2.75
216 0.272 0.116 0.834- 439 1.81 438 1.84 451 1.91 430 1.92 427 1.97 456 2.00 215 2.61 214 2.81
217 0.270 0.116 0.089- 461 1.79 437 1.85 428 1.86 434 1.89 433 1.96 446 2.08 218 2.71 347 2.77
218 0.276 0.114 0.196- 429 1.84 469 1.86 441 1.91 446 1.97 434 1.98 433 2.11 217 2.71 240 2.73
219 0.498 0.007 0.938- 506 1.84 701 1.88 491 1.91 680 1.96 739 1.96 444 1.96 220 2.61 261 2.75
220 0.494 0.005 0.834- 699 1.81 450 1.84 733 1.91 444 1.92 680 1.97 491 2.00 219 2.61 386 2.81
221 0.492 0.004 0.089- 496 1.79 449 1.85 685 1.86 447 1.89 697 1.96 727 2.08 222 2.71 223 2.77
222 0.498 0.003 0.196- 690 1.84 504 1.86 453 1.91 727 1.97 447 1.98 697 2.11 221 2.71 260 2.73
223 0.441 0.112 0.110- 447 1.87 459 1.87 446 1.89 449 1.94 448 1.98 461 2.05 224 2.69 221 2.77
224 0.438 0.113 0.003- 454 1.76 470 1.87 506 1.89 449 2.00 448 2.01 461 2.09 223 2.69 230 2.77
262 2.83
225 0.441 0.117 0.751- 450 1.99 451 2.00 466 2.02 88 2.51 226 2.60 190 2.66 100 2.75 259 2.77
226 0.441 0.115 0.854- 445 1.88 456 1.88 444 1.89 466 2.00 450 2.02 451 2.10 225 2.60 232 2.81
227 0.326 0.004 0.764- 630 1.87 451 1.87 699 1.97 36 2.70 213 2.77
228 0.327 0.000 0.176- 697 1.89 627 1.90 446 1.93 700 2.04 453 2.08 429 2.08 342 2.73
229 0.330 0.004 0.919- 444 1.87 696 1.89 427 1.94 702 1.99 454 2.01 701 2.05 230 2.66 339 2.75
230 0.325 0.006 0.025- 428 1.86 449 1.87 702 1.94 454 1.95 698 1.98 701 2.12 229 2.66 224 2.77
212 2.83
231 0.553 0.229 0.938- 524 1.84 470 1.88 509 1.91 445 1.96 507 1.96 455 1.96 232 2.61 273 2.75
232 0.549 0.227 0.834- 466 1.81 464 1.84 500 1.91 455 1.92 445 1.97 509 2.00 231 2.61 226 2.81
233 0.548 0.227 0.089- 514 1.79 463 1.85 448 1.86 460 1.89 459 1.96 493 2.08 234 2.71 235 2.77
234 0.554 0.225 0.196- 452 1.84 522 1.86 468 1.91 493 1.97 460 1.98 459 2.11 233 2.71 272 2.73
235 0.496 0.334 0.110- 460 1.87 476 1.87 458 1.89 463 1.94 462 1.98 478 2.05 236 2.69 233 2.77
236 0.493 0.335 0.003- 472 1.76 486 1.87 524 1.89 463 2.00 462 2.01 478 2.09 235 2.69 242 2.77
274 2.83
237 0.497 0.339 0.751- 464 1.99 465 2.00 482 2.02 83 2.40 238 2.60 271 2.77 99 2.82
238 0.496 0.337 0.854- 457 1.88 474 1.88 455 1.89 482 2.00 464 2.02 465 2.10 237 2.60 244 2.81
239 0.381 0.226 0.764- 438 1.87 465 1.87 466 1.97 190 2.43 349 2.77
240 0.383 0.222 0.176- 459 1.89 434 1.90 458 1.93 469 2.04 468 2.08 440 2.08 218 2.73
241 0.386 0.226 0.919- 455 1.87 456 1.89 432 1.94 471 1.99 472 2.01 470 2.05 242 2.66 215 2.75
242 0.381 0.228 0.025- 436 1.86 463 1.87 471 1.94 472 1.95 461 1.98 470 2.12 241 2.66 236 2.77
348 2.83
243 0.609 0.452 0.938- 542 1.84 486 1.88 527 1.91 457 1.96 525 1.96 473 1.96 244 2.61 285 2.75
244 0.605 0.449 0.834- 482 1.81 481 1.84 518 1.91 473 1.92 457 1.97 527 2.00 243 2.61 238 2.81
245 0.603 0.449 0.089- 532 1.79 480 1.85 462 1.86 477 1.89 476 1.96 511 2.08 246 2.71 391 2.77
246 0.609 0.447 0.196- 467 1.84 540 1.86 484 1.91 511 1.97 477 1.98 476 2.11 245 2.71 284 2.73
247 0.663 0.001 0.110- 729 1.87 494 1.87 727 1.89 731 1.94 488 1.98 496 2.05 248 2.69 413 2.77
248 0.660 0.002 0.003- 739 1.76 505 1.87 750 1.89 731 2.00 488 2.01 496 2.09 247 2.69 418 2.77
302 2.83
249 0.664 0.006 0.751- 732 1.99 733 2.00 501 2.02 78 2.46 250 2.60 114 2.63 299 2.77
250 0.663 0.004 0.854- 487 1.88 491 1.88 725 1.89 501 2.00 732 2.02 733 2.10 249 2.60 252 2.81
251 0.775 0.118 0.938- 585 1.84 505 1.88 570 1.91 487 1.96 568 1.96 490 1.96 252 2.61 313 2.75
252 0.772 0.116 0.834- 501 1.81 499 1.84 565 1.91 490 1.92 487 1.97 570 2.00 251 2.61 250 2.81
253 0.770 0.116 0.089- 575 1.79 498 1.85 488 1.86 495 1.89 494 1.96 560 2.08 254 2.71 255 2.77
254 0.776 0.114 0.196- 489 1.84 583 1.86 503 1.91 560 1.97 495 1.98 494 2.11 253 2.71 312 2.73
255 0.718 0.223 0.110- 495 1.87 512 1.87 493 1.89 498 1.94 497 1.98 514 2.05 256 2.69 253 2.77
256 0.715 0.224 0.003- 507 1.76 523 1.87 585 1.89 498 2.00 497 2.01 514 2.09 255 2.69 262 2.77
314 2.83
257 0.719 0.228 0.751- 499 1.99 500 2.00 519 2.02 209 2.13 258 2.60 311 2.77
258 0.719 0.226 0.854- 492 1.88 509 1.88 490 1.89 519 2.00 499 2.02 500 2.10 257 2.60 264 2.81
259 0.604 0.115 0.764- 450 1.87 500 1.87 501 1.97 100 2.64 225 2.77
260 0.605 0.111 0.176- 494 1.89 447 1.90 493 1.93 504 2.04 503 2.08 452 2.08 222 2.73
261 0.608 0.115 0.919- 490 1.87 491 1.89 445 1.94 506 1.99 507 2.01 505 2.05 262 2.66 219 2.75
262 0.603 0.117 0.025- 448 1.86 498 1.87 506 1.94 507 1.95 496 1.98 505 2.12 261 2.66 256 2.77
224 2.83
263 0.831 0.340 0.938- 603 1.84 523 1.88 588 1.91 492 1.96 586 1.96 508 1.96 264 2.61 325 2.75
264 0.827 0.338 0.834- 519 1.81 517 1.84 579 1.91 508 1.92 492 1.97 588 2.00 263 2.61 258 2.81
265 0.826 0.338 0.089- 593 1.79 516 1.85 497 1.86 513 1.89 512 1.96 572 2.08 266 2.71 267 2.77
266 0.831 0.336 0.196- 502 1.84 601 1.86 521 1.91 572 1.97 513 1.98 512 2.11 265 2.71 324 2.73
267 0.774 0.445 0.110- 513 1.87 530 1.87 511 1.89 516 1.94 515 1.98 532 2.05 268 2.69 265 2.77
268 0.771 0.447 0.003- 525 1.76 541 1.87 603 1.89 516 2.00 515 2.01 532 2.09 267 2.69 274 2.77
326 2.83
269 0.775 0.450 0.751- 517 1.99 518 2.00 537 2.02 123 2.08 270 2.60 84 2.67 323 2.77
270 0.774 0.448 0.854- 510 1.88 527 1.88 508 1.89 537 2.00 517 2.02 518 2.10 269 2.60 276 2.81
271 0.659 0.337 0.764- 464 1.87 518 1.87 519 1.97 189 2.59 237 2.77
272 0.660 0.333 0.176- 512 1.89 460 1.90 511 1.93 522 2.04 521 2.08 467 2.08 234 2.73
273 0.664 0.338 0.919- 508 1.87 509 1.89 457 1.94 524 1.99 525 2.01 523 2.05 274 2.66 231 2.75
274 0.659 0.339 0.025- 462 1.86 516 1.87 524 1.94 525 1.95 514 1.98 523 2.12 273 2.66 268 2.77
236 2.83
275 0.886 0.563 0.938- 621 1.84 541 1.88 606 1.91 510 1.96 604 1.96 526 1.96 276 2.61 337 2.75
276 0.883 0.561 0.834- 537 1.81 535 1.84 597 1.91 526 1.92 510 1.97 606 2.00 275 2.61 270 2.81
277 0.881 0.560 0.089- 611 1.79 534 1.85 515 1.86 531 1.89 530 1.96 590 2.08 278 2.71 279 2.77
278 0.887 0.558 0.196- 520 1.84 619 1.86 539 1.91 590 1.97 531 1.98 530 2.11 277 2.71 336 2.73
279 0.830 0.668 0.110- 531 1.87 547 1.87 529 1.89 534 1.94 533 1.98 549 2.05 280 2.69 277 2.77
280 0.827 0.669 0.003- 543 1.76 557 1.87 621 1.89 534 2.00 533 2.01 549 2.09 279 2.69 286 2.77
338 2.83
281 0.830 0.672 0.751- 535 1.99 536 2.00 553 2.02 196 2.27 282 2.60 69 2.74 335 2.77
282 0.830 0.671 0.854- 528 1.88 545 1.88 526 1.89 553 2.00 535 2.02 536 2.10 281 2.60 288 2.81
283 0.715 0.559 0.764- 481 1.87 536 1.87 537 1.97 79 2.18 393 2.77
284 0.716 0.556 0.176- 530 1.89 477 1.90 529 1.93 540 2.04 539 2.08 483 2.08 246 2.73
285 0.719 0.560 0.919- 526 1.87 527 1.89 475 1.94 542 1.99 543 2.01 541 2.05 286 2.66 243 2.75
286 0.714 0.561 0.025- 479 1.86 534 1.87 542 1.94 543 1.95 532 1.98 541 2.12 285 2.66 280 2.77
392 2.83
287 0.942 0.785 0.938- 636 1.84 557 1.88 624 1.91 528 1.96 622 1.96 544 1.96 288 2.61 345 2.75
288 0.938 0.783 0.834- 553 1.81 552 1.84 615 1.91 544 1.92 528 1.97 624 2.00 287 2.61 282 2.81
289 0.937 0.782 0.089- 628 1.79 551 1.85 533 1.86 548 1.89 547 1.96 608 2.08 290 2.71 419 2.77
290 0.943 0.781 0.196- 538 1.84 634 1.86 555 1.91 608 1.97 548 1.98 547 2.11 289 2.71 344 2.73
291 0.998 0.007 0.938- 640 1.84 749 1.88 431 1.91 546 1.96 637 1.96 558 1.96 292 2.61 353 2.75
292 0.994 0.005 0.834- 747 1.81 564 1.84 631 1.91 558 1.92 546 1.97 431 2.00 291 2.61 422 2.81
293 0.992 0.004 0.089- 435 1.79 563 1.85 550 1.86 561 1.89 745 1.96 625 2.08 294 2.71 295 2.77
294 0.998 0.003 0.196- 554 1.84 442 1.86 567 1.91 625 1.97 561 1.98 745 2.11 293 2.71 352 2.73
295 0.941 0.112 0.110- 561 1.87 573 1.87 560 1.89 563 1.94 562 1.98 575 2.05 296 2.69 293 2.77
296 0.938 0.113 0.003- 568 1.76 584 1.87 640 1.89 563 2.00 562 2.01 575 2.09 295 2.69 302 2.77
354 2.83
297 0.941 0.117 0.751- 564 1.99 565 2.00 580 2.02 124 2.43 298 2.60 351 2.77
298 0.941 0.115 0.854- 559 1.88 570 1.88 558 1.89 580 2.00 564 2.02 565 2.10 297 2.60 304 2.81
299 0.826 0.004 0.764- 732 1.87 565 1.87 747 1.97 124 2.52 249 2.77 63 2.84
300 0.827 0.000 0.176- 745 1.89 729 1.90 560 1.93 748 2.04 567 2.08 489 2.08 414 2.73
301 0.830 0.004 0.919- 558 1.87 744 1.89 487 1.94 750 1.99 568 2.01 749 2.05 302 2.66 411 2.75
302 0.825 0.006 0.025- 488 1.86 563 1.87 750 1.94 568 1.95 746 1.98 749 2.12 301 2.66 296 2.77
248 2.83
303 0.053 0.229 0.938- 658 1.84 584 1.88 643 1.91 559 1.96 641 1.96 569 1.96 304 2.61 365 2.75
304 0.049 0.227 0.834- 580 1.81 578 1.84 639 1.91 569 1.92 559 1.97 643 2.00 303 2.61 298 2.81
305 0.048 0.227 0.089- 648 1.79 577 1.85 562 1.86 574 1.89 573 1.96 638 2.08 306 2.71 307 2.77
306 0.054 0.225 0.196- 566 1.84 656 1.86 582 1.91 638 1.97 574 1.98 573 2.11 305 2.71 364 2.73
307 0.996 0.334 0.110- 574 1.87 591 1.87 572 1.89 577 1.94 576 1.98 593 2.05 308 2.69 305 2.77
308 0.993 0.335 0.003- 586 1.76 602 1.87 658 1.89 577 2.00 576 2.01 593 2.09 307 2.69 314 2.77
366 2.83
309 0.997 0.339 0.751- 578 1.99 579 2.00 598 2.02 208 2.32 310 2.60 363 2.77
310 0.996 0.337 0.854- 571 1.88 588 1.88 569 1.89 598 2.00 578 2.02 579 2.10 309 2.60 316 2.81
311 0.881 0.226 0.764- 499 1.87 579 1.87 580 1.97 116 2.69 257 2.77
312 0.883 0.222 0.176- 573 1.89 495 1.90 572 1.93 583 2.04 582 2.08 502 2.08 254 2.73
313 0.886 0.226 0.919- 569 1.87 570 1.89 492 1.94 585 1.99 586 2.01 584 2.05 314 2.66 251 2.75
314 0.881 0.228 0.025- 497 1.86 577 1.87 585 1.94 586 1.95 575 1.98 584 2.12 313 2.66 308 2.77
256 2.83
315 0.109 0.452 0.938- 676 1.84 602 1.88 661 1.91 571 1.96 659 1.96 587 1.96 316 2.61 377 2.75
316 0.105 0.449 0.834- 598 1.81 596 1.84 652 1.91 587 1.92 571 1.97 661 2.00 315 2.61 310 2.81
317 0.103 0.449 0.089- 666 1.79 595 1.85 576 1.86 592 1.89 591 1.96 645 2.08 318 2.71 319 2.77
318 0.109 0.447 0.196- 581 1.84 674 1.86 600 1.91 645 1.97 592 1.98 591 2.11 317 2.71 376 2.73
319 0.052 0.557 0.110- 592 1.87 609 1.87 590 1.89 595 1.94 594 1.98 611 2.05 320 2.69 317 2.77
320 0.049 0.558 0.003- 604 1.76 620 1.87 676 1.89 595 2.00 594 2.01 611 2.09 319 2.69 326 2.77
378 2.83
321 0.052 0.561 0.751- 12 1.87 596 1.99 597 2.00 616 2.02 322 2.60 375 2.77
322 0.052 0.560 0.854- 589 1.88 606 1.88 587 1.89 616 2.00 596 2.02 597 2.10 321 2.60 328 2.81
323 0.937 0.448 0.764- 517 1.87 597 1.87 598 1.97 269 2.77 15 2.84
324 0.938 0.444 0.176- 591 1.89 513 1.90 590 1.93 601 2.04 600 2.08 520 2.08 266 2.73
325 0.942 0.449 0.919- 587 1.87 588 1.89 510 1.94 603 1.99 604 2.01 602 2.05 326 2.66 263 2.75
326 0.937 0.450 0.025- 515 1.86 595 1.87 603 1.94 604 1.95 593 1.98 602 2.12 325 2.66 320 2.77
268 2.83
327 0.164 0.674 0.938- 694 1.84 620 1.88 679 1.91 589 1.96 677 1.96 605 1.96 328 2.61 389 2.75
328 0.161 0.672 0.834- 616 1.81 614 1.84 670 1.91 605 1.92 589 1.97 679 2.00 327 2.61 322 2.81
329 0.159 0.671 0.089- 684 1.79 613 1.85 594 1.86 610 1.89 609 1.96 663 2.08 330 2.71 331 2.77
330 0.165 0.670 0.196- 599 1.84 692 1.86 618 1.91 663 1.97 610 1.98 609 2.11 329 2.71 388 2.73
331 0.107 0.779 0.110- 610 1.87 626 1.87 608 1.89 613 1.94 612 1.98 628 2.05 332 2.69 329 2.77
332 0.104 0.780 0.003- 622 1.76 635 1.87 694 1.89 613 2.00 612 2.01 628 2.09 331 2.69 338 2.77
390 2.83
333 0.108 0.783 0.751- 614 1.99 615 2.00 632 2.02 134 2.19 334 2.60 387 2.77
334 0.107 0.782 0.854- 607 1.88 624 1.88 605 1.89 632 2.00 614 2.02 615 2.10 333 2.60 340 2.81
335 0.992 0.670 0.764- 535 1.87 615 1.87 616 1.97 281 2.77 6 2.87
336 0.994 0.667 0.176- 609 1.89 531 1.90 608 1.93 619 2.04 618 2.08 538 2.08 278 2.73
337 0.997 0.671 0.919- 605 1.87 606 1.89 528 1.94 621 1.99 622 2.01 620 2.05 338 2.66 275 2.75
338 0.992 0.673 0.025- 533 1.86 613 1.87 621 1.94 622 1.95 611 1.98 620 2.12 337 2.66 332 2.77
280 2.83
339 0.220 0.896 0.938- 702 1.84 635 1.88 696 1.91 607 1.96 695 1.96 623 1.96 340 2.61 229 2.75
340 0.216 0.894 0.834- 632 1.81 630 1.84 688 1.91 623 1.92 607 1.97 696 2.00 339 2.61 334 2.81
341 0.215 0.893 0.089- 698 1.79 629 1.85 612 1.86 627 1.89 626 1.96 681 2.08 342 2.71 211 2.77
342 0.220 0.892 0.196- 617 1.84 700 1.86 633 1.91 681 1.97 627 1.98 626 2.11 341 2.71 228 2.73
343 0.048 0.893 0.764- 552 1.87 631 1.87 632 1.97 109 2.65 421 2.77
344 0.049 0.889 0.176- 626 1.89 548 1.90 625 1.93 634 2.04 633 2.08 554 2.08 290 2.73
345 0.053 0.893 0.919- 623 1.87 624 1.89 546 1.94 636 1.99 637 2.01 635 2.05 346 2.66 287 2.75
346 0.048 0.895 0.025- 550 1.86 629 1.87 636 1.94 637 1.95 628 1.98 635 2.12 345 2.66 212 2.77
420 2.83
347 0.218 0.223 0.110- 434 1.87 646 1.87 638 1.89 437 1.94 436 1.98 648 2.05 348 2.69 217 2.77
348 0.215 0.224 0.003- 641 1.76 657 1.87 471 1.89 437 2.00 436 2.01 648 2.09 347 2.69 354 2.77
242 2.83
349 0.219 0.228 0.751- 438 1.99 639 2.00 653 2.02 48 2.39 350 2.60 239 2.77
350 0.219 0.226 0.854- 432 1.88 643 1.88 430 1.89 653 2.00 438 2.02 639 2.10 349 2.60 356 2.81
351 0.104 0.115 0.764- 564 1.87 639 1.87 439 1.97 46 2.76 297 2.77
352 0.105 0.111 0.176- 433 1.89 561 1.90 638 1.93 442 2.04 441 2.08 566 2.08 294 2.73
353 0.108 0.115 0.919- 430 1.87 431 1.89 559 1.94 640 1.99 641 2.01 443 2.05 354 2.66 291 2.75
354 0.103 0.117 0.025- 562 1.86 437 1.87 640 1.94 641 1.95 435 1.98 443 2.12 353 2.66 348 2.77
296 2.83
355 0.331 0.340 0.938- 705 1.84 657 1.88 474 1.91 432 1.96 472 1.96 642 1.96 356 2.61 397 2.75
356 0.327 0.338 0.834- 653 1.81 651 1.84 465 1.91 642 1.92 432 1.97 474 2.00 355 2.61 350 2.81
357 0.326 0.338 0.089- 478 1.79 650 1.85 436 1.86 647 1.89 646 1.96 458 2.08 358 2.71 359 2.77
358 0.331 0.336 0.196- 440 1.84 485 1.86 655 1.91 458 1.97 647 1.98 646 2.11 357 2.71 396 2.73
359 0.274 0.445 0.110- 647 1.87 664 1.87 645 1.89 650 1.94 649 1.98 666 2.05 360 2.69 357 2.77
360 0.271 0.447 0.003- 659 1.76 675 1.87 705 1.89 650 2.00 649 2.01 666 2.09 359 2.69 366 2.77
398 2.83
361 0.275 0.450 0.751- 651 1.99 652 2.00 671 2.02 42 2.52 362 2.60 57 2.73 395 2.77
362 0.274 0.448 0.854- 644 1.88 661 1.88 642 1.89 671 2.00 651 2.02 652 2.10 361 2.60 368 2.81
363 0.159 0.337 0.764- 578 1.87 652 1.87 653 1.97 41 2.70 309 2.77
364 0.160 0.333 0.176- 646 1.89 574 1.90 645 1.93 656 2.04 655 2.08 581 2.08 306 2.73
365 0.164 0.338 0.919- 642 1.87 643 1.89 571 1.94 658 1.99 659 2.01 657 2.05 366 2.66 303 2.75
366 0.159 0.339 0.025- 576 1.86 650 1.87 658 1.94 659 1.95 648 1.98 657 2.12 365 2.66 360 2.77
308 2.83
367 0.386 0.563 0.938- 723 1.84 675 1.88 708 1.91 644 1.96 706 1.96 660 1.96 368 2.61 409 2.75
368 0.383 0.561 0.834- 671 1.81 669 1.84 704 1.91 660 1.92 644 1.97 708 2.00 367 2.61 362 2.81
369 0.381 0.560 0.089- 713 1.79 668 1.85 649 1.86 665 1.89 664 1.96 703 2.08 370 2.71 371 2.77
370 0.387 0.558 0.196- 654 1.84 721 1.86 673 1.91 703 1.97 665 1.98 664 2.11 369 2.71 408 2.73
371 0.330 0.668 0.110- 665 1.87 682 1.87 663 1.89 668 1.94 667 1.98 684 2.05 372 2.69 369 2.77
372 0.327 0.669 0.003- 677 1.76 693 1.87 723 1.89 668 2.00 667 2.01 684 2.09 371 2.69 378 2.77
410 2.83
373 0.330 0.672 0.751- 669 1.99 670 2.00 689 2.02 148 2.54 27 2.55 374 2.60 407 2.77
374 0.330 0.671 0.854- 662 1.88 679 1.88 660 1.89 689 2.00 669 2.02 670 2.10 373 2.60 380 2.81
375 0.215 0.559 0.764- 596 1.87 670 1.87 671 1.97 25 2.49 321 2.77
376 0.216 0.556 0.176- 664 1.89 592 1.90 663 1.93 674 2.04 673 2.08 599 2.08 318 2.73
377 0.219 0.560 0.919- 660 1.87 661 1.89 589 1.94 676 1.99 677 2.01 675 2.05 378 2.66 315 2.75
378 0.214 0.561 0.025- 594 1.86 668 1.87 676 1.94 677 1.95 666 1.98 675 2.12 377 2.66 372 2.77
320 2.83
379 0.442 0.785 0.938- 738 1.84 693 1.88 726 1.91 662 1.96 724 1.96 678 1.96 380 2.61 417 2.75
380 0.438 0.783 0.834- 689 1.81 687 1.84 717 1.91 678 1.92 662 1.97 726 2.00 379 2.61 374 2.81
381 0.437 0.782 0.089- 730 1.79 686 1.85 667 1.86 683 1.89 682 1.96 710 2.08 382 2.71 383 2.77
382 0.443 0.781 0.196- 672 1.84 736 1.86 691 1.91 710 1.97 683 1.98 682 2.11 381 2.71 416 2.73
383 0.385 0.890 0.110- 683 1.87 697 1.87 681 1.89 686 1.94 685 1.98 698 2.05 384 2.69 381 2.77
384 0.382 0.891 0.003- 695 1.76 701 1.87 738 1.89 686 2.00 685 2.01 698 2.09 383 2.69 390 2.77
418 2.83
385 0.386 0.894 0.751- 687 1.99 688 2.00 699 2.02 36 2.41 386 2.60 415 2.77
386 0.385 0.893 0.854- 680 1.88 696 1.88 678 1.89 699 2.00 687 2.02 688 2.10 385 2.60 220 2.81
387 0.270 0.782 0.764- 614 1.87 688 1.87 689 1.97 333 2.77 20 2.79
388 0.271 0.778 0.176- 682 1.89 610 1.90 681 1.93 692 2.04 691 2.08 617 2.08 330 2.73
389 0.275 0.782 0.919- 678 1.87 679 1.89 607 1.94 694 1.99 695 2.01 693 2.05 390 2.66 327 2.75
390 0.270 0.784 0.025- 612 1.86 686 1.87 694 1.94 695 1.95 684 1.98 693 2.12 389 2.66 384 2.77
332 2.83
391 0.552 0.557 0.110- 477 1.87 711 1.87 703 1.89 480 1.94 479 1.98 713 2.05 392 2.69 245 2.77
392 0.549 0.558 0.003- 706 1.76 722 1.87 542 1.89 480 2.00 479 2.01 713 2.09 391 2.69 398 2.77
286 2.83
393 0.552 0.561 0.751- 481 1.99 704 2.00 718 2.02 67 2.17 394 2.60 283 2.77
394 0.552 0.560 0.854- 475 1.88 708 1.88 473 1.89 718 2.00 481 2.02 704 2.10 393 2.60 400 2.81
395 0.437 0.448 0.764- 651 1.87 704 1.87 482 1.97 99 2.39 361 2.77
396 0.438 0.444 0.176- 476 1.89 647 1.90 703 1.93 485 2.04 484 2.08 654 2.08 358 2.73
397 0.442 0.449 0.919- 473 1.87 474 1.89 644 1.94 705 1.99 706 2.01 486 2.05 398 2.66 355 2.75
398 0.437 0.450 0.025- 649 1.86 480 1.87 705 1.94 706 1.95 478 1.98 486 2.12 397 2.66 392 2.77
360 2.83
399 0.664 0.674 0.938- 742 1.84 722 1.88 545 1.91 475 1.96 543 1.96 707 1.96 400 2.61 425 2.75
400 0.661 0.672 0.834- 718 1.81 716 1.84 536 1.91 707 1.92 475 1.97 545 2.00 399 2.61 394 2.81
401 0.659 0.671 0.089- 549 1.79 715 1.85 479 1.86 712 1.89 711 1.96 529 2.08 402 2.71 403 2.77
402 0.665 0.670 0.196- 483 1.84 556 1.86 720 1.91 529 1.97 712 1.98 711 2.11 401 2.71 424 2.73
403 0.607 0.779 0.110- 712 1.87 728 1.87 710 1.89 715 1.94 714 1.98 730 2.05 404 2.69 401 2.77
404 0.604 0.780 0.003- 724 1.76 737 1.87 742 1.89 715 2.00 714 2.01 730 2.09 403 2.69 410 2.77
426 2.83
405 0.608 0.783 0.751- 716 1.99 717 2.00 734 2.02 62 2.47 406 2.60 423 2.77
406 0.607 0.782 0.854- 709 1.88 726 1.88 707 1.89 734 2.00 716 2.02 717 2.10 405 2.60 412 2.81
407 0.492 0.670 0.764- 669 1.87 717 1.87 718 1.97 176 2.58 373 2.77
408 0.494 0.667 0.176- 711 1.89 665 1.90 710 1.93 721 2.04 720 2.08 672 2.08 370 2.73
409 0.497 0.671 0.919- 707 1.87 708 1.89 662 1.94 723 1.99 724 2.01 722 2.05 410 2.66 367 2.75
410 0.492 0.673 0.025- 667 1.86 715 1.87 723 1.94 724 1.95 713 1.98 722 2.12 409 2.66 404 2.77
372 2.83
411 0.720 0.896 0.938- 750 1.84 737 1.88 744 1.91 709 1.96 743 1.96 725 1.96 412 2.61 301 2.75
412 0.716 0.894 0.834- 734 1.81 732 1.84 741 1.91 725 1.92 709 1.97 744 2.00 411 2.61 406 2.81
413 0.715 0.893 0.089- 746 1.79 731 1.85 714 1.86 729 1.89 728 1.96 740 2.08 414 2.71 247 2.77
414 0.720 0.892 0.196- 719 1.84 748 1.86 735 1.91 740 1.97 729 1.98 728 2.11 413 2.71 300 2.73
415 0.548 0.893 0.764- 687 1.87 733 1.87 734 1.97 385 2.77 78 2.83
416 0.549 0.889 0.176- 728 1.89 683 1.90 727 1.93 736 2.04 735 2.08 690 2.08 382 2.73
417 0.553 0.893 0.919- 725 1.87 726 1.89 680 1.94 738 1.99 739 2.01 737 2.05 418 2.66 379 2.75
418 0.548 0.895 0.025- 685 1.86 731 1.87 738 1.94 739 1.95 730 1.98 737 2.12 417 2.66 248 2.77
384 2.83
419 0.885 0.890 0.110- 548 1.87 745 1.87 740 1.89 551 1.94 550 1.98 746 2.05 420 2.69 289 2.77
420 0.882 0.891 0.003- 743 1.76 749 1.87 636 1.89 551 2.00 550 2.01 746 2.09 419 2.69 426 2.77
346 2.83
421 0.886 0.894 0.751- 552 1.99 741 2.00 747 2.02 109 2.53 422 2.60 63 2.65 343 2.77
422 0.885 0.893 0.854- 546 1.88 744 1.88 544 1.89 747 2.00 552 2.02 741 2.10 421 2.60 292 2.81
423 0.770 0.782 0.764- 716 1.87 741 1.87 553 1.97 175 2.51 405 2.77
424 0.771 0.778 0.176- 547 1.89 712 1.90 740 1.93 556 2.04 555 2.08 719 2.08 402 2.73
425 0.775 0.782 0.919- 544 1.87 545 1.89 709 1.94 742 1.99 743 2.01 557 2.05 426 2.66 399 2.75
426 0.770 0.784 0.025- 714 1.86 551 1.87 742 1.94 743 1.95 549 1.98 557 2.12 425 2.66 420 2.77
404 2.83
427 0.256 0.050 0.888- 214 1.88 229 1.94 215 1.96 216 1.97
428 0.245 0.039 0.056- 230 1.86 217 1.86 211 1.98 212 2.01
429 0.256 0.038 0.228- 218 1.84 228 2.08
430 0.207 0.148 0.885- 353 1.87 350 1.89 216 1.92 215 1.96
431 0.081 0.036 0.888- 214 1.88 353 1.89 291 1.91 292 2.00
432 0.312 0.272 0.888- 350 1.88 241 1.94 355 1.96 356 1.97
433 0.185 0.080 0.140- 211 1.87 352 1.89 217 1.96 218 2.11
434 0.288 0.178 0.141- 347 1.87 217 1.89 240 1.90 218 1.98
435 0.089 0.036 0.059- 293 1.79 354 1.98 211 2.05 212 2.09
436 0.300 0.261 0.056- 242 1.86 357 1.86 347 1.98 348 2.01
437 0.199 0.158 0.057- 217 1.85 354 1.87 347 1.94 348 2.00
438 0.287 0.191 0.801- 216 1.84 239 1.87 349 1.99 350 2.02
439 0.179 0.075 0.804- 216 1.81 351 1.97 214 2.00 213 2.02
440 0.311 0.260 0.228- 358 1.84 240 2.08
441 0.195 0.149 0.230- 218 1.91 352 2.08
442 0.087 0.046 0.234- 294 1.86 352 2.04
443 0.179 0.080 0.972- 212 1.87 215 1.88 353 2.05 354 2.12
444 0.429 0.036 0.885- 229 1.87 226 1.89 220 1.92 219 1.96
445 0.534 0.161 0.888- 226 1.88 261 1.94 231 1.96 232 1.97
446 0.340 0.080 0.144- 223 1.89 228 1.93 218 1.97 217 2.08
447 0.510 0.067 0.141- 223 1.87 221 1.89 260 1.90 222 1.98
448 0.522 0.150 0.056- 262 1.86 233 1.86 223 1.98 224 2.01
449 0.422 0.047 0.057- 221 1.85 230 1.87 223 1.94 224 2.00
450 0.509 0.080 0.801- 220 1.84 259 1.87 225 1.99 226 2.02
451 0.349 0.080 0.799- 227 1.87 216 1.91 225 2.00 226 2.10
452 0.533 0.149 0.228- 234 1.84 260 2.08
453 0.417 0.038 0.230- 222 1.91 228 2.08
454 0.348 0.072 0.973- 224 1.76 230 1.95 215 1.96 229 2.01
455 0.484 0.259 0.885- 241 1.87 238 1.89 232 1.92 231 1.96
456 0.359 0.147 0.888- 226 1.88 241 1.89 215 1.91 216 2.00
457 0.590 0.383 0.888- 238 1.88 273 1.94 243 1.96 244 1.97
458 0.396 0.302 0.144- 235 1.89 240 1.93 358 1.97 357 2.08
459 0.463 0.191 0.140- 223 1.87 240 1.89 233 1.96 234 2.11
460 0.566 0.289 0.141- 235 1.87 233 1.89 272 1.90 234 1.98
461 0.367 0.147 0.059- 217 1.79 242 1.98 223 2.05 224 2.09
462 0.578 0.372 0.056- 274 1.86 245 1.86 235 1.98 236 2.01
463 0.477 0.269 0.057- 233 1.85 242 1.87 235 1.94 236 2.00
464 0.564 0.303 0.801- 232 1.84 271 1.87 237 1.99 238 2.02
465 0.405 0.302 0.799- 239 1.87 356 1.91 237 2.00 238 2.10
466 0.456 0.186 0.804- 232 1.81 239 1.97 226 2.00 225 2.02
467 0.589 0.371 0.228- 246 1.84 272 2.08
468 0.473 0.260 0.230- 234 1.91 240 2.08
469 0.364 0.157 0.234- 218 1.86 240 2.04
470 0.456 0.191 0.972- 224 1.87 231 1.88 241 2.05 242 2.12
471 0.300 0.193 0.972- 215 1.84 348 1.89 242 1.94 241 1.99
472 0.404 0.295 0.973- 236 1.76 242 1.95 355 1.96 241 2.01
473 0.540 0.481 0.885- 397 1.87 394 1.89 244 1.92 243 1.96
474 0.415 0.370 0.888- 238 1.88 397 1.89 355 1.91 356 2.00
475 0.645 0.605 0.888- 394 1.88 285 1.94 399 1.96 400 1.97
476 0.518 0.413 0.140- 235 1.87 396 1.89 245 1.96 246 2.11
477 0.621 0.511 0.141- 391 1.87 245 1.89 284 1.90 246 1.98
478 0.422 0.369 0.059- 357 1.79 398 1.98 235 2.05 236 2.09
479 0.633 0.594 0.056- 286 1.86 401 1.86 391 1.98 392 2.01
480 0.533 0.491 0.057- 245 1.85 398 1.87 391 1.94 392 2.00
481 0.620 0.525 0.801- 244 1.84 283 1.87 393 1.99 394 2.02
482 0.512 0.408 0.804- 244 1.81 395 1.97 238 2.00 237 2.02
483 0.645 0.594 0.228- 402 1.84 284 2.08
484 0.529 0.482 0.230- 246 1.91 396 2.08
485 0.420 0.380 0.234- 358 1.86 396 2.04
486 0.512 0.413 0.972- 236 1.87 243 1.88 397 2.05 398 2.12
487 0.756 0.050 0.888- 250 1.88 301 1.94 251 1.96 252 1.97
488 0.745 0.039 0.056- 302 1.86 253 1.86 247 1.98 248 2.01
489 0.756 0.038 0.228- 254 1.84 300 2.08
490 0.707 0.148 0.885- 261 1.87 258 1.89 252 1.92 251 1.96
491 0.581 0.036 0.888- 250 1.88 261 1.89 219 1.91 220 2.00
492 0.812 0.272 0.888- 258 1.88 313 1.94 263 1.96 264 1.97
493 0.618 0.191 0.144- 255 1.89 260 1.93 234 1.97 233 2.08
494 0.685 0.080 0.140- 247 1.87 260 1.89 253 1.96 254 2.11
495 0.788 0.178 0.141- 255 1.87 253 1.89 312 1.90 254 1.98
496 0.589 0.036 0.059- 221 1.79 262 1.98 247 2.05 248 2.09
497 0.800 0.261 0.056- 314 1.86 265 1.86 255 1.98 256 2.01
498 0.699 0.158 0.057- 253 1.85 262 1.87 255 1.94 256 2.00
499 0.787 0.191 0.801- 252 1.84 311 1.87 257 1.99 258 2.02
500 0.627 0.191 0.799- 259 1.87 232 1.91 257 2.00 258 2.10
501 0.679 0.075 0.804- 252 1.81 259 1.97 250 2.00 249 2.02
502 0.811 0.260 0.228- 266 1.84 312 2.08
503 0.695 0.149 0.230- 254 1.91 260 2.08
504 0.587 0.046 0.234- 222 1.86 260 2.04
505 0.679 0.080 0.972- 248 1.87 251 1.88 261 2.05 262 2.12
506 0.522 0.082 0.972- 219 1.84 224 1.89 262 1.94 261 1.99
507 0.626 0.184 0.973- 256 1.76 262 1.95 231 1.96 261 2.01
508 0.762 0.370 0.885- 273 1.87 270 1.89 264 1.92 263 1.96
509 0.637 0.259 0.888- 258 1.88 273 1.89 231 1.91 232 2.00
510 0.867 0.494 0.888- 270 1.88 325 1.94 275 1.96 276 1.97
511 0.674 0.414 0.144- 267 1.89 272 1.93 246 1.97 245 2.08
512 0.740 0.302 0.140- 255 1.87 272 1.89 265 1.96 266 2.11
513 0.843 0.400 0.141- 267 1.87 265 1.89 324 1.90 266 1.98
514 0.645 0.258 0.059- 233 1.79 274 1.98 255 2.05 256 2.09
515 0.856 0.483 0.056- 326 1.86 277 1.86 267 1.98 268 2.01
516 0.755 0.380 0.057- 265 1.85 274 1.87 267 1.94 268 2.00
517 0.842 0.414 0.801- 264 1.84 323 1.87 269 1.99 270 2.02
518 0.683 0.413 0.799- 271 1.87 244 1.91 269 2.00 270 2.10
519 0.734 0.297 0.804- 264 1.81 271 1.97 258 2.00 257 2.02
520 0.867 0.483 0.228- 278 1.84 324 2.08
521 0.751 0.371 0.230- 266 1.91 272 2.08
522 0.642 0.268 0.234- 234 1.86 272 2.04
523 0.734 0.302 0.972- 256 1.87 263 1.88 273 2.05 274 2.12
524 0.578 0.304 0.972- 231 1.84 236 1.89 274 1.94 273 1.99
525 0.682 0.406 0.973- 268 1.76 274 1.95 243 1.96 273 2.01
526 0.818 0.592 0.885- 285 1.87 282 1.89 276 1.92 275 1.96
527 0.692 0.481 0.888- 270 1.88 285 1.89 243 1.91 244 2.00
528 0.923 0.716 0.888- 282 1.88 337 1.94 287 1.96 288 1.97
529 0.729 0.636 0.144- 279 1.89 284 1.93 402 1.97 401 2.08
530 0.796 0.524 0.140- 267 1.87 284 1.89 277 1.96 278 2.11
531 0.899 0.623 0.141- 279 1.87 277 1.89 336 1.90 278 1.98
532 0.700 0.480 0.059- 245 1.79 286 1.98 267 2.05 268 2.09
533 0.911 0.705 0.056- 338 1.86 289 1.86 279 1.98 280 2.01
534 0.810 0.602 0.057- 277 1.85 286 1.87 279 1.94 280 2.00
535 0.898 0.636 0.801- 276 1.84 335 1.87 281 1.99 282 2.02
536 0.738 0.635 0.799- 283 1.87 400 1.91 281 2.00 282 2.10
537 0.790 0.519 0.804- 276 1.81 283 1.97 270 2.00 269 2.02
538 0.922 0.705 0.228- 290 1.84 336 2.08
539 0.806 0.593 0.230- 278 1.91 284 2.08
540 0.698 0.491 0.234- 246 1.86 284 2.04
541 0.790 0.524 0.972- 268 1.87 275 1.88 285 2.05 286 2.12
542 0.633 0.527 0.972- 243 1.84 392 1.89 286 1.94 285 1.99
543 0.737 0.628 0.973- 280 1.76 286 1.95 399 1.96 285 2.01
544 0.873 0.814 0.885- 425 1.87 422 1.89 288 1.92 287 1.96
545 0.748 0.703 0.888- 282 1.88 425 1.89 399 1.91 400 2.00
546 0.979 0.939 0.888- 422 1.88 345 1.94 291 1.96 292 1.97
547 0.852 0.746 0.140- 279 1.87 424 1.89 289 1.96 290 2.11
548 0.954 0.845 0.141- 419 1.87 289 1.89 344 1.90 290 1.98
549 0.756 0.702 0.059- 401 1.79 426 1.98 279 2.05 280 2.09
550 0.967 0.928 0.056- 346 1.86 293 1.86 419 1.98 420 2.01
551 0.866 0.825 0.057- 289 1.85 426 1.87 419 1.94 420 2.00
552 0.953 0.858 0.801- 288 1.84 343 1.87 421 1.99 422 2.02
553 0.845 0.742 0.804- 288 1.81 423 1.97 282 2.00 281 2.02
554 0.978 0.927 0.228- 294 1.84 344 2.08
555 0.862 0.816 0.230- 290 1.91 424 2.08
556 0.753 0.713 0.234- 402 1.86 424 2.04
557 0.845 0.747 0.972- 280 1.87 287 1.88 425 2.05 426 2.12
558 0.929 0.036 0.885- 301 1.87 298 1.89 292 1.92 291 1.96
559 0.034 0.161 0.888- 298 1.88 353 1.94 303 1.96 304 1.97
560 0.840 0.080 0.144- 295 1.89 300 1.93 254 1.97 253 2.08
561 0.010 0.067 0.141- 295 1.87 293 1.89 352 1.90 294 1.98
562 0.022 0.150 0.056- 354 1.86 305 1.86 295 1.98 296 2.01
563 0.922 0.047 0.057- 293 1.85 302 1.87 295 1.94 296 2.00
564 0.009 0.080 0.801- 292 1.84 351 1.87 297 1.99 298 2.02
565 0.849 0.080 0.799- 299 1.87 252 1.91 297 2.00 298 2.10
566 0.033 0.149 0.228- 306 1.84 352 2.08
567 0.917 0.038 0.230- 294 1.91 300 2.08
568 0.848 0.072 0.973- 296 1.76 302 1.95 251 1.96 301 2.01
569 0.984 0.259 0.885- 313 1.87 310 1.89 304 1.92 303 1.96
570 0.859 0.147 0.888- 298 1.88 313 1.89 251 1.91 252 2.00
571 0.090 0.383 0.888- 310 1.88 365 1.94 315 1.96 316 1.97
572 0.896 0.302 0.144- 307 1.89 312 1.93 266 1.97 265 2.08
573 0.963 0.191 0.140- 295 1.87 312 1.89 305 1.96 306 2.11
574 0.066 0.289 0.141- 307 1.87 305 1.89 364 1.90 306 1.98
575 0.867 0.147 0.059- 253 1.79 314 1.98 295 2.05 296 2.09
576 0.078 0.372 0.056- 366 1.86 317 1.86 307 1.98 308 2.01
577 0.977 0.269 0.057- 305 1.85 314 1.87 307 1.94 308 2.00
578 0.064 0.303 0.801- 304 1.84 363 1.87 309 1.99 310 2.02
579 0.905 0.302 0.799- 311 1.87 264 1.91 309 2.00 310 2.10
580 0.956 0.186 0.804- 304 1.81 311 1.97 298 2.00 297 2.02
581 0.089 0.371 0.228- 318 1.84 364 2.08
582 0.973 0.260 0.230- 306 1.91 312 2.08
583 0.864 0.157 0.234- 254 1.86 312 2.04
584 0.956 0.191 0.972- 296 1.87 303 1.88 313 2.05 314 2.12
585 0.800 0.193 0.972- 251 1.84 256 1.89 314 1.94 313 1.99
586 0.904 0.295 0.973- 308 1.76 314 1.95 263 1.96 313 2.01
587 0.040 0.481 0.885- 325 1.87 322 1.89 316 1.92 315 1.96
588 0.915 0.370 0.888- 310 1.88 325 1.89 263 1.91 264 2.00
589 0.145 0.605 0.888- 322 1.88 377 1.94 327 1.96 328 1.97
590 0.951 0.525 0.144- 319 1.89 324 1.93 278 1.97 277 2.08
591 0.018 0.413 0.140- 307 1.87 324 1.89 317 1.96 318 2.11
592 0.121 0.511 0.141- 319 1.87 317 1.89 376 1.90 318 1.98
593 0.922 0.369 0.059- 265 1.79 326 1.98 307 2.05 308 2.09
594 0.133 0.594 0.056- 378 1.86 329 1.86 319 1.98 320 2.01
595 0.033 0.491 0.057- 317 1.85 326 1.87 319 1.94 320 2.00
596 0.120 0.525 0.801- 316 1.84 375 1.87 321 1.99 322 2.02
597 0.961 0.524 0.799- 323 1.87 276 1.91 321 2.00 322 2.10
598 0.012 0.408 0.804- 316 1.81 323 1.97 310 2.00 309 2.02
599 0.145 0.594 0.228- 330 1.84 376 2.08
600 0.029 0.482 0.230- 318 1.91 324 2.08
601 0.920 0.380 0.234- 266 1.86 324 2.04
602 0.012 0.413 0.972- 308 1.87 315 1.88 325 2.05 326 2.12
603 0.856 0.416 0.972- 263 1.84 268 1.89 326 1.94 325 1.99
604 0.959 0.517 0.973- 320 1.76 326 1.95 275 1.96 325 2.01
605 0.095 0.703 0.885- 337 1.87 334 1.89 328 1.92 327 1.96
606 0.970 0.592 0.888- 322 1.88 337 1.89 275 1.91 276 2.00
607 0.201 0.828 0.888- 334 1.88 389 1.94 339 1.96 340 1.97
608 0.007 0.747 0.144- 331 1.89 336 1.93 290 1.97 289 2.08
609 0.074 0.635 0.140- 319 1.87 336 1.89 329 1.96 330 2.11
610 0.177 0.734 0.141- 331 1.87 329 1.89 388 1.90 330 1.98
611 0.978 0.591 0.059- 277 1.79 338 1.98 319 2.05 320 2.09
612 0.189 0.816 0.056- 390 1.86 341 1.86 331 1.98 332 2.01
613 0.088 0.713 0.057- 329 1.85 338 1.87 331 1.94 332 2.00
614 0.176 0.747 0.801- 328 1.84 387 1.87 333 1.99 334 2.02
615 0.016 0.746 0.799- 335 1.87 288 1.91 333 2.00 334 2.10
616 0.067 0.631 0.804- 328 1.81 335 1.97 322 2.00 321 2.02
617 0.200 0.816 0.228- 342 1.84 388 2.08
618 0.084 0.705 0.230- 330 1.91 336 2.08
619 0.976 0.602 0.234- 278 1.86 336 2.04
620 0.067 0.636 0.972- 320 1.87 327 1.88 337 2.05 338 2.12
621 0.911 0.638 0.972- 275 1.84 280 1.89 338 1.94 337 1.99
622 0.015 0.739 0.973- 332 1.76 338 1.95 287 1.96 337 2.01
623 0.151 0.925 0.885- 345 1.87 214 1.89 340 1.92 339 1.96
624 0.026 0.814 0.888- 334 1.88 345 1.89 287 1.91 288 2.00
625 0.062 0.969 0.144- 211 1.89 344 1.93 294 1.97 293 2.08
626 0.129 0.857 0.140- 331 1.87 344 1.89 341 1.96 342 2.11
627 0.232 0.956 0.141- 211 1.87 341 1.89 228 1.90 342 1.98
628 0.034 0.813 0.059- 289 1.79 346 1.98 331 2.05 332 2.09
629 0.144 0.936 0.057- 341 1.85 346 1.87 211 1.94 212 2.00
630 0.231 0.969 0.801- 340 1.84 227 1.87 213 1.99 214 2.02
631 0.072 0.968 0.799- 343 1.87 292 1.91 213 2.00 214 2.10
632 0.123 0.853 0.804- 340 1.81 343 1.97 334 2.00 333 2.02
633 0.140 0.927 0.230- 342 1.91 344 2.08
634 0.031 0.824 0.234- 290 1.86 344 2.04
635 0.123 0.858 0.972- 332 1.87 339 1.88 345 2.05 346 2.12
636 0.967 0.860 0.972- 287 1.84 420 1.89 346 1.94 345 1.99
637 0.071 0.961 0.973- 212 1.76 346 1.95 291 1.96 345 2.01
638 0.118 0.191 0.144- 347 1.89 352 1.93 306 1.97 305 2.08
639 0.127 0.191 0.799- 351 1.87 304 1.91 349 2.00 350 2.10
640 0.022 0.082 0.972- 291 1.84 296 1.89 354 1.94 353 1.99
641 0.126 0.184 0.973- 348 1.76 354 1.95 303 1.96 353 2.01
642 0.262 0.370 0.885- 365 1.87 362 1.89 356 1.92 355 1.96
643 0.137 0.259 0.888- 350 1.88 365 1.89 303 1.91 304 2.00
644 0.367 0.494 0.888- 362 1.88 397 1.94 367 1.96 368 1.97
645 0.174 0.414 0.144- 359 1.89 364 1.93 318 1.97 317 2.08
646 0.240 0.302 0.140- 347 1.87 364 1.89 357 1.96 358 2.11
647 0.343 0.400 0.141- 359 1.87 357 1.89 396 1.90 358 1.98
648 0.145 0.258 0.059- 305 1.79 366 1.98 347 2.05 348 2.09
649 0.356 0.483 0.056- 398 1.86 369 1.86 359 1.98 360 2.01
650 0.255 0.380 0.057- 357 1.85 366 1.87 359 1.94 360 2.00
651 0.342 0.414 0.801- 356 1.84 395 1.87 361 1.99 362 2.02
652 0.183 0.413 0.799- 363 1.87 316 1.91 361 2.00 362 2.10
653 0.234 0.297 0.804- 356 1.81 363 1.97 350 2.00 349 2.02
654 0.367 0.483 0.228- 370 1.84 396 2.08
655 0.251 0.371 0.230- 358 1.91 364 2.08
656 0.142 0.268 0.234- 306 1.86 364 2.04
657 0.234 0.302 0.972- 348 1.87 355 1.88 365 2.05 366 2.12
658 0.078 0.304 0.972- 303 1.84 308 1.89 366 1.94 365 1.99
659 0.182 0.406 0.973- 360 1.76 366 1.95 315 1.96 365 2.01
660 0.318 0.592 0.885- 377 1.87 374 1.89 368 1.92 367 1.96
661 0.192 0.481 0.888- 362 1.88 377 1.89 315 1.91 316 2.00
662 0.423 0.716 0.888- 374 1.88 409 1.94 379 1.96 380 1.97
663 0.229 0.636 0.144- 371 1.89 376 1.93 330 1.97 329 2.08
664 0.296 0.524 0.140- 359 1.87 376 1.89 369 1.96 370 2.11
665 0.399 0.623 0.141- 371 1.87 369 1.89 408 1.90 370 1.98
666 0.200 0.480 0.059- 317 1.79 378 1.98 359 2.05 360 2.09
667 0.411 0.705 0.056- 410 1.86 381 1.86 371 1.98 372 2.01
668 0.310 0.602 0.057- 369 1.85 378 1.87 371 1.94 372 2.00
669 0.398 0.636 0.801- 368 1.84 407 1.87 373 1.99 374 2.02
670 0.238 0.635 0.799- 375 1.87 328 1.91 373 2.00 374 2.10
671 0.290 0.519 0.804- 368 1.81 375 1.97 362 2.00 361 2.02
672 0.422 0.705 0.228- 382 1.84 408 2.08
673 0.306 0.593 0.230- 370 1.91 376 2.08
674 0.198 0.491 0.234- 318 1.86 376 2.04
675 0.290 0.524 0.972- 360 1.87 367 1.88 377 2.05 378 2.12
676 0.133 0.527 0.972- 315 1.84 320 1.89 378 1.94 377 1.99
677 0.237 0.628 0.973- 372 1.76 378 1.95 327 1.96 377 2.01
678 0.373 0.814 0.885- 389 1.87 386 1.89 380 1.92 379 1.96
679 0.248 0.703 0.888- 374 1.88 389 1.89 327 1.91 328 2.00
680 0.479 0.939 0.888- 386 1.88 417 1.94 219 1.96 220 1.97
681 0.285 0.858 0.144- 383 1.89 388 1.93 342 1.97 341 2.08
682 0.352 0.746 0.140- 371 1.87 388 1.89 381 1.96 382 2.11
683 0.454 0.845 0.141- 383 1.87 381 1.89 416 1.90 382 1.98
684 0.256 0.702 0.059- 329 1.79 390 1.98 371 2.05 372 2.09
685 0.467 0.928 0.056- 418 1.86 221 1.86 383 1.98 384 2.01
686 0.366 0.825 0.057- 381 1.85 390 1.87 383 1.94 384 2.00
687 0.453 0.858 0.801- 380 1.84 415 1.87 385 1.99 386 2.02
688 0.294 0.857 0.799- 387 1.87 340 1.91 385 2.00 386 2.10
689 0.345 0.742 0.804- 380 1.81 387 1.97 374 2.00 373 2.02
690 0.478 0.927 0.228- 222 1.84 416 2.08
691 0.362 0.816 0.230- 382 1.91 388 2.08
692 0.253 0.713 0.234- 330 1.86 388 2.04
693 0.345 0.747 0.972- 372 1.87 379 1.88 389 2.05 390 2.12
694 0.189 0.749 0.972- 327 1.84 332 1.89 390 1.94 389 1.99
695 0.293 0.850 0.973- 384 1.76 390 1.95 339 1.96 389 2.01
696 0.304 0.925 0.888- 386 1.88 229 1.89 339 1.91 340 2.00
697 0.407 0.969 0.140- 383 1.87 228 1.89 221 1.96 222 2.11
698 0.311 0.925 0.059- 341 1.79 230 1.98 383 2.05 384 2.09
699 0.401 0.964 0.804- 220 1.81 227 1.97 386 2.00 385 2.02
700 0.309 0.935 0.234- 342 1.86 228 2.04
701 0.401 0.969 0.972- 384 1.87 219 1.88 229 2.05 230 2.12
702 0.245 0.971 0.972- 339 1.84 212 1.89 230 1.94 229 1.99
703 0.451 0.525 0.144- 391 1.89 396 1.93 370 1.97 369 2.08
704 0.461 0.524 0.799- 395 1.87 368 1.91 393 2.00 394 2.10
705 0.356 0.416 0.972- 355 1.84 360 1.89 398 1.94 397 1.99
706 0.459 0.517 0.973- 392 1.76 398 1.95 367 1.96 397 2.01
707 0.595 0.703 0.885- 409 1.87 406 1.89 400 1.92 399 1.96
708 0.470 0.592 0.888- 394 1.88 409 1.89 367 1.91 368 2.00
709 0.701 0.828 0.888- 406 1.88 425 1.94 411 1.96 412 1.97
710 0.507 0.747 0.144- 403 1.89 408 1.93 382 1.97 381 2.08
711 0.574 0.635 0.140- 391 1.87 408 1.89 401 1.96 402 2.11
712 0.677 0.734 0.141- 403 1.87 401 1.89 424 1.90 402 1.98
713 0.478 0.591 0.059- 369 1.79 410 1.98 391 2.05 392 2.09
714 0.689 0.816 0.056- 426 1.86 413 1.86 403 1.98 404 2.01
715 0.588 0.713 0.057- 401 1.85 410 1.87 403 1.94 404 2.00
716 0.676 0.747 0.801- 400 1.84 423 1.87 405 1.99 406 2.02
717 0.516 0.746 0.799- 407 1.87 380 1.91 405 2.00 406 2.10
718 0.567 0.631 0.804- 400 1.81 407 1.97 394 2.00 393 2.02
719 0.700 0.816 0.228- 414 1.84 424 2.08
720 0.584 0.705 0.230- 402 1.91 408 2.08
721 0.476 0.602 0.234- 370 1.86 408 2.04
722 0.567 0.636 0.972- 392 1.87 399 1.88 409 2.05 410 2.12
723 0.411 0.638 0.972- 367 1.84 372 1.89 410 1.94 409 1.99
724 0.515 0.739 0.973- 404 1.76 410 1.95 379 1.96 409 2.01
725 0.651 0.925 0.885- 417 1.87 250 1.89 412 1.92 411 1.96
726 0.526 0.814 0.888- 406 1.88 417 1.89 379 1.91 380 2.00
727 0.562 0.969 0.144- 247 1.89 416 1.93 222 1.97 221 2.08
728 0.629 0.857 0.140- 403 1.87 416 1.89 413 1.96 414 2.11
729 0.732 0.956 0.141- 247 1.87 413 1.89 300 1.90 414 1.98
730 0.534 0.813 0.059- 381 1.79 418 1.98 403 2.05 404 2.09
731 0.644 0.936 0.057- 413 1.85 418 1.87 247 1.94 248 2.00
732 0.731 0.969 0.801- 412 1.84 299 1.87 249 1.99 250 2.02
733 0.572 0.968 0.799- 415 1.87 220 1.91 249 2.00 250 2.10
734 0.623 0.853 0.804- 412 1.81 415 1.97 406 2.00 405 2.02
735 0.640 0.927 0.230- 414 1.91 416 2.08
736 0.531 0.824 0.234- 382 1.86 416 2.04
737 0.623 0.858 0.972- 404 1.87 411 1.88 417 2.05 418 2.12
738 0.467 0.860 0.972- 379 1.84 384 1.89 418 1.94 417 1.99
739 0.571 0.961 0.973- 248 1.76 418 1.95 219 1.96 417 2.01
740 0.785 0.858 0.144- 419 1.89 424 1.93 414 1.97 413 2.08
741 0.794 0.857 0.799- 423 1.87 412 1.91 421 2.00 422 2.10
742 0.689 0.749 0.972- 399 1.84 404 1.89 426 1.94 425 1.99
743 0.793 0.850 0.973- 420 1.76 426 1.95 411 1.96 425 2.01
744 0.804 0.925 0.888- 422 1.88 301 1.89 411 1.91 412 2.00
745 0.907 0.969 0.140- 419 1.87 300 1.89 293 1.96 294 2.11
746 0.811 0.925 0.059- 413 1.79 302 1.98 419 2.05 420 2.09
747 0.901 0.964 0.804- 292 1.81 299 1.97 422 2.00 421 2.02
748 0.809 0.935 0.234- 414 1.86 300 2.04
749 0.901 0.969 0.972- 420 1.87 291 1.88 301 2.05 302 2.12
750 0.745 0.971 0.972- 411 1.84 248 1.89 302 1.94 301 1.99
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9251.5017
direct lattice vectors reciprocal lattice vectors
16.867300000 0.000000000 0.000000000 0.059286311 0.013057723 0.000000000
-4.794644350 21.769245890 0.000000000 0.000000000 0.045936364 0.000000000
0.000000000 0.000000000 25.195517360 0.000000000 0.000000000 0.039689600
length of vectors
16.867300000 22.291000001 25.195517360 0.060707255 0.045936364 0.039689600
position of ions in fractional coordinates (direct lattice)
0.074227820 0.885354590 0.609557190
0.183528390 0.950797670 0.664616190
0.183167640 0.754758740 0.610683970
0.000079880 0.943353940 0.554865710
0.040728670 0.574338170 0.556441790
0.075770880 0.692742240 0.664228820
0.069677330 0.881562220 0.385832070
0.178977900 0.947005300 0.440889490
0.178617140 0.750966370 0.386959260
0.036178170 0.570545800 0.332715480
0.071220380 0.688949870 0.440504500
0.027077170 0.562961060 0.679056450
0.094488040 0.998472340 0.620873490
0.089937540 0.994679970 0.397147580
0.016861730 0.450797670 0.664616190
0.016500970 0.254758740 0.610683970
0.012311230 0.447005300 0.440889490
0.011950480 0.250966370 0.386959260
0.407561160 0.885354590 0.609557190
0.295123620 0.821871760 0.659277140
0.516861730 0.950797670 0.664616190
0.516500970 0.754758740 0.610683970
0.333413210 0.943353940 0.554865710
0.374062000 0.574338170 0.556441790
0.205086840 0.574692190 0.666824910
0.274806190 0.509849450 0.498260800
0.409104210 0.692742240 0.664228820
0.403010660 0.881562220 0.385832070
0.290573130 0.818079390 0.435551230
0.512311230 0.947005300 0.440889490
0.511950480 0.750966370 0.386959260
0.328862720 0.939561580 0.331139800
0.369511500 0.570545800 0.332715480
0.200536340 0.570899820 0.443100200
0.404553720 0.688949870 0.440504500
0.319761720 0.931976840 0.677480380
0.360410510 0.562961060 0.679056450
0.427821370 0.998472340 0.620873490
0.423270870 0.994679970 0.397147580
0.240894490 0.385354590 0.609557190
0.128456960 0.321871760 0.659277140
0.350195060 0.450797670 0.664616190
0.349834310 0.254758740 0.610683970
0.166746550 0.443353940 0.554865710
0.207395330 0.074338170 0.556441790
0.038420170 0.074692190 0.666824910
0.108139530 0.009849450 0.498260800
0.242437550 0.192742240 0.664228820
0.236343990 0.381562220 0.385832070
0.123906460 0.318079390 0.435551230
0.345644560 0.447005300 0.440889490
0.345283810 0.250966370 0.386959260
0.162196050 0.439561580 0.331139800
0.202844830 0.070545800 0.332715480
0.033869680 0.070899820 0.443100200
0.237887050 0.188949870 0.440504500
0.153095060 0.431976840 0.677480380
0.193743840 0.062961060 0.679056450
0.261154700 0.498472340 0.620873490
0.256604210 0.494679970 0.397147580
0.740894490 0.885354590 0.609557190
0.628456960 0.821871760 0.659277140
0.850195060 0.950797670 0.664616190
0.849834310 0.754758740 0.610683970
0.666746550 0.943353940 0.554865710
0.707395330 0.574338170 0.556441790
0.538420170 0.574692190 0.666824910
0.608139530 0.509849450 0.498260800
0.742437550 0.692742240 0.664228820
0.736343990 0.881562220 0.385832070
0.623906460 0.818079390 0.435551230
0.845644560 0.947005300 0.440889490
0.845283810 0.750966370 0.386959260
0.662196050 0.939561580 0.331139800
0.702844830 0.570545800 0.332715480
0.533869680 0.570899820 0.443100200
0.737887050 0.688949870 0.440504500
0.653095060 0.931976840 0.677480380
0.693743840 0.562961060 0.679056450
0.761154700 0.998472340 0.620873490
0.756604210 0.994679970 0.397147580
0.574227820 0.385354590 0.609557190
0.461790290 0.321871760 0.659277140
0.683528390 0.450797670 0.664616190
0.683167640 0.254758740 0.610683970
0.500079880 0.443353940 0.554865710
0.540728670 0.074338170 0.556441790
0.371753510 0.074692190 0.666824910
0.441472860 0.009849450 0.498260800
0.575770880 0.192742240 0.664228820
0.569677330 0.381562220 0.385832070
0.457239790 0.318079390 0.435551230
0.678977900 0.447005300 0.440889490
0.678617140 0.250966370 0.386959260
0.495529380 0.439561580 0.331139800
0.536178170 0.070545800 0.332715480
0.367203010 0.070899820 0.443100200
0.571220380 0.188949870 0.440504500
0.486428390 0.431976840 0.677480380
0.527077170 0.062961060 0.679056450
0.594488040 0.498472340 0.620873490
0.589937540 0.494679970 0.397147580
0.961790290 0.821871760 0.659277140
0.871753510 0.574692190 0.666824910
0.941472860 0.509849450 0.498260800
0.957239790 0.818079390 0.435551230
0.995529380 0.939561580 0.331139800
0.867203010 0.570899820 0.443100200
0.986428390 0.931976840 0.677480380
0.907561160 0.385354590 0.609557190
0.795123620 0.321871760 0.659277140
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0.874062000 0.074338170 0.556441790
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0.136938980 0.258593500 0.887625760
0.367435730 0.494238610 0.887512780
0.173610960 0.413538260 0.143531830
0.240480620 0.301916870 0.139673290
0.343307560 0.400381570 0.141026860
0.144664180 0.257936470 0.058956790
0.355705680 0.483124040 0.056454400
0.254899170 0.380067500 0.057444390
0.342225610 0.413696820 0.801387500
0.182794350 0.412865160 0.799113670
0.234151110 0.297217760 0.804292640
0.366769450 0.482541800 0.228158210
0.250759770 0.371239680 0.229906310
0.142169570 0.268441640 0.234278590
0.234130740 0.302211740 0.971791870
0.077908330 0.304435560 0.971911450
0.181612870 0.405758720 0.972592710
0.317706180 0.591981040 0.885341260
0.192494540 0.480815720 0.887625760
0.422991280 0.716460830 0.887512780
0.229166520 0.635760480 0.143531830
0.296036180 0.524139090 0.139673290
0.398863120 0.622603790 0.141026860
0.200219740 0.480158690 0.058956790
0.411261240 0.705346260 0.056454400
0.310454730 0.602289720 0.057444390
0.397781160 0.635919050 0.801387500
0.238349900 0.635087380 0.799113670
0.289706670 0.519439980 0.804292640
0.422325010 0.704764020 0.228158210
0.306315330 0.593461910 0.229906310
0.197725130 0.490663860 0.234278590
0.289686300 0.524433970 0.971791870
0.133463890 0.526657780 0.971911450
0.237168420 0.627980940 0.972592710
0.373261740 0.814203260 0.885341260
0.248050100 0.703037940 0.887625760
0.478546840 0.938683050 0.887512780
0.284722080 0.857982700 0.143531830
0.351591740 0.746361310 0.139673290
0.454418670 0.844826010 0.141026860
0.255775290 0.702380910 0.058956790
0.466816790 0.927568480 0.056454400
0.366010280 0.824511940 0.057444390
0.453336720 0.858141270 0.801387500
0.293905460 0.857309600 0.799113670
0.345262220 0.741662200 0.804292640
0.477880560 0.926986240 0.228158210
0.361870880 0.815684130 0.229906310
0.253280680 0.712886090 0.234278590
0.345241850 0.746656190 0.971791870
0.189019440 0.748880010 0.971911450
0.292723980 0.850203170 0.972592710
0.303605650 0.925260160 0.887625760
0.407147290 0.968583540 0.139673290
0.311330850 0.924603140 0.058956790
0.400817780 0.963884430 0.804292640
0.308836240 0.935108310 0.234278590
0.400797410 0.968878410 0.971791870
0.244575000 0.971102230 0.971911450
0.451388740 0.524649370 0.143531830
0.460572120 0.523976270 0.799113670
0.355686110 0.415546670 0.971911450
0.459390650 0.516869830 0.972592710
0.595483960 0.703092150 0.885341260
0.470272320 0.591926830 0.887625760
0.700769060 0.827571940 0.887512780
0.506944300 0.746871590 0.143531830
0.573813960 0.635250200 0.139673290
0.676640890 0.733714900 0.141026860
0.477997520 0.591269800 0.058956790
0.689039010 0.816457370 0.056454400
0.588232500 0.713400830 0.057444390
0.675558940 0.747030160 0.801387500
0.516127680 0.746198490 0.799113670
0.567484450 0.630551090 0.804292640
0.700102790 0.815875130 0.228158210
0.584093100 0.704573020 0.229906310
0.475502900 0.601774980 0.234278590
0.567464080 0.635545080 0.971791870
0.411241660 0.637768890 0.971911450
0.514946200 0.739092050 0.972592710
0.651039520 0.925314370 0.885341260
0.525827870 0.814149050 0.887625760
0.562499850 0.969093820 0.143531830
0.629369510 0.857472420 0.139673290
0.732196450 0.955937120 0.141026860
0.533553070 0.813492020 0.058956790
0.643788060 0.935623050 0.057444390
0.731114500 0.969252380 0.801387500
0.571683230 0.968420710 0.799113670
0.623040000 0.852773320 0.804292640
0.639648660 0.926795240 0.229906310
0.531058460 0.823997200 0.234278590
0.623019630 0.857767300 0.971791870
0.466797220 0.859991120 0.971911450
0.570501760 0.961314280 0.972592710
0.784722080 0.857982700 0.143531830
0.793905460 0.857309600 0.799113670
0.689019440 0.748880010 0.971911450
0.792723980 0.850203170 0.972592710
0.803605650 0.925260160 0.887625760
0.907147290 0.968583540 0.139673290
0.811330850 0.924603140 0.058956790
0.900817780 0.963884430 0.804292640
0.808836240 0.935108310 0.234278590
0.900797410 0.968878410 0.971791870
0.744575000 0.971102230 0.971911450
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
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
597 597
598 598
599 599
600 600
601 601
602 602
603 603
604 604
605 605
606 606
607 607
608 608
609 609
610 610
611 611
612 612
613 613
614 614
615 615
616 616
617 617
618 618
619 619
620 620
621 621
622 622
623 623
624 624
625 625
626 626
627 627
628 628
629 629
630 630
631 631
632 632
633 633
634 634
635 635
636 636
637 637
638 638
639 639
640 640
641 641
642 642
643 643
644 644
645 645
646 646
647 647
648 648
649 649
650 650
651 651
652 652
653 653
654 654
655 655
656 656
657 657
658 658
659 659
660 660
661 661
662 662
663 663
664 664
665 665
666 666
667 667
668 668
669 669
670 670
671 671
672 672
673 673
674 674
675 675
676 676
677 677
678 678
679 679
680 680
681 681
682 682
683 683
684 684
685 685
686 686
687 687
688 688
689 689
690 690
691 691
692 692
693 693
694 694
695 695
696 696
697 697
698 698
699 699
700 700
701 701
702 702
703 703
704 704
705 705
706 706
707 707
708 708
709 709
710 710
711 711
712 712
713 713
714 714
715 715
716 716
717 717
718 718
719 719
720 720
721 721
722 722
723 723
724 724
725 725
726 726
727 727
728 728
729 729
730 730
731 731
732 732
733 733
734 734
735 735
736 736
737 737
738 738
739 739
740 740
741 741
742 742
743 743
744 744
745 745
746 746
747 747
748 748
749 749
750 750
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059286311 0.013057723 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.045936364 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.039689600 0.000000000 0.000000000 1.000000000
Length of vectors
0.060707255 0.045936364 0.039689600
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 2844
number of dos NEDOS = 301 number of ions NIONS = 750
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 746496
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1472
dimension x,y,z NGX = 72 NGY = 96 NGZ = 108
dimension x,y,z NGXF= 108 NGYF= 140 NGZF= 160
support grid NGXF= 108 NGYF= 140 NGZF= 160
ions per type = 126 84 216 324
NGX,Y,Z is equivalent to a cutoff of 7.10, 7.16, 7.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 10.64, 10.44, 10.56 a.u.
SYSTEM = VASP MD nVT 200fs 2fs 873K
POSCAR = VASP MD nVT 200fs 2fs 873K
Startparameter for this run:
NWRITE = -1 write-flag & timer
PREC = low 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 = 300.0 eV 22.05 Ry 4.70 a.u. 23.82 31.48 35.58*2*pi/ulx,y,z
ENINI = 300.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL=-12 # of ELM steps
EDIFF = 0.1E-03 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 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 = 0 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 = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 873.0 initial temperature
TEBEG = 873.0; TEEND = 873.0 temperature during run
SMASS = 1.86 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.79E+14 period in steps = 0.40E+02 mass= 0.403E-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 = 72.61 28.09 26.98 16.00
Ionic Valenz
ZVAL = 14.00 4.00 3.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.22 1.11 1.18 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 4692.0000 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 = 48 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 = 0.88E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.34 83.24
Fermi-wavevector in a.u.,A,eV,Ry = 1.305540 2.467112 23.190232 1.704434
Thomas-Fermi vector in A = 2.436402
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using nose mass (canonical ensemble)
charge density and potential will be updated during run
non-spin polarized calculation
RMM-DIIS sequential band-by-band
perform sub-space diagonalisation
before 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 498
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 : 300.00
volume of cell : 9251.50
direct lattice vectors reciprocal lattice vectors
16.867300000 0.000000000 0.000000000 0.059286311 0.013057723 0.000000000
-4.794644350 21.769245890 0.000000000 0.000000000 0.045936364 0.000000000
0.000000000 0.000000000 25.195517360 0.000000000 0.000000000 0.039689600
length of vectors
16.867300000 22.291000001 25.195517360 0.060707255 0.045936364 0.039689600
k-points in units of 2pi/SCALE and weight: Automatic mesh
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k-points in reciprocal lattice and weights: Automatic mesh
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-0.28163852 6.29719977 3.55324470
13.91805759 3.19627736 1.48544683
-0.46923643 8.09844095 1.42239782
15.19184939 5.85497779 1.44734113
-0.36372998 6.58706272 20.19137267
13.81838264 6.56895811 20.13408235
15.23912084 4.05140143 20.26456917
-0.27982886 8.08576602 5.74856414
15.16435514 5.66280280 5.79260842
13.82561170 3.42496699 5.90277028
15.21483273 4.16011660 24.48479893
12.56912004 4.20852749 24.48781181
13.83252712 6.41425627 24.50497651
-1.63211582 10.46817575 22.30663109
13.65619989 8.04819056 22.36419025
-0.45307695 13.17800690 22.36134366
13.53185216 11.42122114 3.61635871
-1.67235236 8.99130766 3.51914080
-0.41004273 11.13480992 3.55324470
13.78965338 8.03388751 1.48544683
-0.59764064 12.93605110 1.42239782
-1.80385483 10.69258794 1.44734113
-0.49213420 11.42467287 20.19137267
13.68997826 11.40656826 20.13408235
-1.75658354 8.88901158 20.26456917
-0.40823308 12.92337617 5.74856414
-1.83134907 10.50041295 5.79260842
13.69720749 8.26257714 5.90277028
-1.78087149 8.99772675 24.48479893
12.44071583 9.04613764 24.48781181
13.70412290 11.25186642 24.50497651
-1.76052021 15.30578590 22.30663109
13.52779567 12.88580071 22.36419025
-0.58148116 18.01561705 22.36134366
-3.46385206 16.25883129 3.61635871
-1.80075657 13.82891781 3.51914080
-0.53844712 15.97242007 3.55324470
13.66124916 12.87149766 1.48544683
-0.72604502 17.77366125 1.42239782
-1.93225921 15.53019809 1.44734113
-0.62053863 16.26228324 20.19137267
-3.30572596 16.24417841 20.13408235
-1.88498776 13.72662172 20.26456917
-0.53663729 17.76098632 5.74856414
-1.95975350 15.33802332 5.79260842
13.56880306 13.10018751 5.90277028
-1.90927575 13.83533712 24.48479893
12.31231145 13.88374779 24.48781181
-3.29158148 16.08947657 24.50497651
-1.88892442 20.14339605 22.30663109
-3.46790871 17.72341086 22.36419025
-3.59225649 21.09644166 3.61635871
-1.92916096 18.66652795 3.51914080
-0.66685133 20.81003022 3.55324470
-3.33445522 17.70910781 1.48544683
-2.06066343 20.36780824 1.44734113
-0.74894284 21.09989339 20.19137267
-3.43413034 21.08178856 20.13408235
-2.01339219 18.56423209 20.26456917
-2.08815772 20.17563347 5.79260842
-3.42690116 17.93779766 5.90277028
-2.03768013 18.67294727 24.48479893
12.18390718 18.72135815 24.48781181
-3.41998574 20.92708694 24.50497651
1.07398365 4.16480592 3.61635871
1.23210975 4.15015304 20.13408235
-0.01715268 1.78972241 24.48781181
1.24625422 3.99545120 24.50497651
2.64891133 8.04937045 22.30663109
1.06992699 5.62938549 22.36419025
3.82795033 10.75920183 22.36134366
0.94557926 9.00241607 3.61635871
2.60867475 6.57250258 3.51914080
3.87098437 8.71600485 3.55324470
1.20338048 5.61508244 1.48544683
3.68338647 10.51724602 1.42239782
2.47717228 8.27378286 1.44734113
3.78889291 9.00586780 20.19137267
1.10370553 8.98776319 20.13408235
2.52444356 6.47020650 20.26456917
3.87279403 10.50457110 5.74856414
2.44967803 8.08160788 5.79260842
1.11093460 5.84377207 5.90277028
2.50015562 6.57892168 24.48479893
-0.14555706 6.62733256 24.48781181
1.11785001 8.83306135 24.50497651
2.52050690 12.88698082 22.30663109
0.94152278 10.46699564 22.36419025
3.69954595 15.59681198 22.36134366
0.81717505 13.84002622 3.61635871
2.48027053 11.41011273 3.51914080
3.74258016 13.55361500 3.55324470
1.07497627 10.45269259 1.48544683
3.55498225 15.35485617 1.42239782
2.34876806 13.11139301 1.44734113
3.66048848 13.84347817 20.19137267
0.97530115 13.82537334 20.13408235
2.39603935 11.30781665 20.26456917
3.74438981 15.34218125 5.74856414
2.32127377 12.91921825 5.79260842
0.98253038 10.68138222 5.90277028
2.37175136 11.41653205 24.48479893
-0.27396128 11.46494271 24.48781181
0.98944562 13.67067150 24.50497651
2.39210269 17.72459097 22.30663109
0.81311856 15.30460579 22.36419025
3.57114173 20.43442213 22.36134366
0.68877084 18.67763637 3.61635871
2.35186632 16.24772288 3.51914080
3.61417578 18.39122515 3.55324470
0.94657189 15.29030274 1.48544683
3.42657787 20.19246632 1.42239782
2.22036368 17.94900316 1.44734113
3.53208427 18.68108831 20.19137267
0.84689694 18.66298349 20.13408235
2.26763497 16.14542680 20.26456917
3.61598543 20.17979140 5.74856414
2.19286939 17.75682839 5.79260842
0.85412595 15.51899258 5.90277028
2.24334697 16.25414220 24.48479893
-0.40236571 16.30255308 24.48781181
0.86104136 18.50828186 24.50497651
0.68471418 20.14221594 22.36419025
2.22346189 21.08533325 3.51914080
0.81816763 20.12791311 1.48544683
2.13923070 20.98303717 20.26456917
0.72572174 20.35660273 5.90277028
2.11494276 21.09175234 24.48479893
-0.53076992 21.14016323 24.48781181
5.09820216 11.42122114 3.61635871
5.25632826 11.40656826 20.13408235
4.00706583 9.04613764 24.48781181
5.27047290 11.25186642 24.50497651
6.67312979 15.30578590 22.30663109
5.09414567 12.88580071 22.36419025
7.85216884 18.01561705 22.36134366
4.96979794 16.25883129 3.61635871
6.63289343 13.82891781 3.51914080
7.89520288 15.97242007 3.55324470
5.22759916 12.87149766 1.48544683
7.70760498 17.77366125 1.42239782
6.50139079 15.53019809 1.44734113
7.81311137 16.26228324 20.19137267
5.12792404 16.24417841 20.13408235
6.54866224 13.72662172 20.26456917
7.89701271 17.76098632 5.74856414
6.47389650 15.33802332 5.79260842
5.13515306 13.10018751 5.90277028
6.52437425 13.83533712 24.48479893
3.87866145 13.88374779 24.48781181
5.14206852 16.08947657 24.50497651
6.54472558 20.14339605 22.30663109
4.96574129 17.72341086 22.36419025
4.84139351 21.09644166 3.61635871
6.50448904 18.66652795 3.51914080
7.76679867 20.81003022 3.55324470
5.09919478 17.70910781 1.48544683
6.37298657 20.36780824 1.44734113
7.68470716 21.09989339 20.19137267
4.99951966 21.08178856 20.13408235
6.42025781 18.56423209 20.26456917
6.34549228 20.17563347 5.79260842
5.00674884 17.93779766 5.90277028
6.39596987 18.67294727 24.48479893
3.75025718 18.72135815 24.48781181
5.01366426 20.92708694 24.50497651
9.12242084 18.67763637 3.61635871
9.28054694 18.66298349 20.13408235
8.03128429 16.30255308 24.48781181
9.29469136 18.50828186 24.50497651
9.11836418 20.14221594 22.36419025
10.65711189 21.08533325 3.51914080
9.25181763 20.12791311 1.48544683
10.57288070 20.98303717 20.26456917
9.15937174 20.35660273 5.90277028
10.54859276 21.09175234 24.48479893
7.90288008 21.14016323 24.48781181
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 54593
maximum and minimum number of plane-waves per node : 54593 54593
maximum number of plane-waves: 54593
maximum index in each direction:
IXMAX= 23 IYMAX= 30 IZMAX= 35
IXMIN= 0 IYMIN= -31 IZMIN= -35
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 836593. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 686800. kBytes
fftplans : 5481. kBytes
grid : 34855. kBytes
one-center: 5832. kBytes
wavefun : 73625. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 63 NGZ = 71
(NGX =108 NGY =140 NGZ =160)
gives a total of 210231 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 4692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 137 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.084
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
in kB 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
external pressure = 0.00 kB Pullay stress = 0.00 kB
kinetic pressure (ideal gas correction) = 9.76 kB
total pressure = 9.76 kB
Total+kin. 9.511 10.214 9.549 -0.472 -0.244 0.232
volume of cell : 9251.50
POSITION TOTAL-FORCE (eV/Angst) (ML)
-----------------------------------------------------------------------------------
-2.99294 19.27350 15.35811 0.000000 0.000000 0.000000
-1.46311 20.69815 16.74535 0.000000 0.000000 0.000000
-0.52926 16.43053 15.38650 0.000000 0.000000 0.000000
-4.52170 20.53610 13.98013 0.000000 0.000000 0.000000
-2.06676 12.50291 14.01984 0.000000 0.000000 0.000000
-2.04340 15.08048 16.73559 0.000000 0.000000 0.000000
-3.05151 19.19094 9.72124 0.000000 0.000000 0.000000
-1.52168 20.61559 11.10844 0.000000 0.000000 0.000000
-0.58783 16.34797 9.74964 0.000000 0.000000 0.000000
-2.12534 12.42035 8.38294 0.000000 0.000000 0.000000
-2.10197 14.99792 11.09874 0.000000 0.000000 0.000000
-2.24248 12.25524 17.10918 0.000000 0.000000 0.000000
-3.19356 21.73599 15.64323 0.000000 0.000000 0.000000
-3.25213 21.65343 10.00634 0.000000 0.000000 0.000000
-1.87700 9.81353 16.74535 0.000000 0.000000 0.000000
-0.94315 5.54591 15.38650 0.000000 0.000000 0.000000
-1.93557 9.73097 11.10844 0.000000 0.000000 0.000000
-1.00172 5.46335 9.74964 0.000000 0.000000 0.000000
2.62950 19.27350 15.35811 0.000000 0.000000 0.000000
1.03736 17.89153 16.61083 0.000000 0.000000 0.000000
4.15933 20.69815 16.74535 0.000000 0.000000 0.000000
5.09318 16.43053 15.38650 0.000000 0.000000 0.000000
1.10073 20.53610 13.98013 0.000000 0.000000 0.000000
3.55567 12.50291 14.01984 0.000000 0.000000 0.000000
0.70382 12.51062 16.80100 0.000000 0.000000 0.000000
2.19069 11.09904 12.55394 0.000000 0.000000 0.000000
3.57903 15.08048 16.73559 0.000000 0.000000 0.000000
2.57092 19.19094 9.72124 0.000000 0.000000 0.000000
0.97878 17.80897 10.97394 0.000000 0.000000 0.000000
4.10075 20.61559 11.10844 0.000000 0.000000 0.000000
5.03461 16.34797 9.74964 0.000000 0.000000 0.000000
1.04216 20.45355 8.34324 0.000000 0.000000 0.000000
3.49710 12.42035 8.38294 0.000000 0.000000 0.000000
0.64525 12.42806 11.16414 0.000000 0.000000 0.000000
3.52046 14.99792 11.09874 0.000000 0.000000 0.000000
0.92502 20.28843 17.06947 0.000000 0.000000 0.000000
3.37995 12.25524 17.10918 0.000000 0.000000 0.000000
2.42887 21.73599 15.64323 0.000000 0.000000 0.000000
2.37030 21.65343 10.00634 0.000000 0.000000 0.000000
2.21560 8.38888 15.35811 0.000000 0.000000 0.000000
0.62346 7.00691 16.61083 0.000000 0.000000 0.000000
3.74543 9.81353 16.74535 0.000000 0.000000 0.000000
4.67928 5.54591 15.38650 0.000000 0.000000 0.000000
0.68684 9.65148 13.98013 0.000000 0.000000 0.000000
3.14177 1.61829 14.01984 0.000000 0.000000 0.000000
0.28992 1.62599 16.80100 0.000000 0.000000 0.000000
1.77680 0.21442 12.55394 0.000000 0.000000 0.000000
3.16514 4.19585 16.73559 0.000000 0.000000 0.000000
2.15703 8.30632 9.72124 0.000000 0.000000 0.000000
0.56489 6.92435 10.97394 0.000000 0.000000 0.000000
3.68686 9.73097 11.10844 0.000000 0.000000 0.000000
4.62071 5.46335 9.74964 0.000000 0.000000 0.000000
0.62827 9.56892 8.34324 0.000000 0.000000 0.000000
3.08320 1.53573 8.38294 0.000000 0.000000 0.000000
0.23135 1.54344 11.16414 0.000000 0.000000 0.000000
3.10656 4.11330 11.09874 0.000000 0.000000 0.000000
0.51112 9.40381 17.06947 0.000000 0.000000 0.000000
2.96606 1.37061 17.10918 0.000000 0.000000 0.000000
2.01498 10.85137 15.64323 0.000000 0.000000 0.000000
1.95641 10.76881 10.00634 0.000000 0.000000 0.000000
8.25193 19.27350 15.35811 0.000000 0.000000 0.000000
6.65979 17.89153 16.61083 0.000000 0.000000 0.000000
9.78176 20.69815 16.74535 0.000000 0.000000 0.000000
10.71561 16.43053 15.38650 0.000000 0.000000 0.000000
6.72317 20.53610 13.98013 0.000000 0.000000 0.000000
9.17810 12.50291 14.01984 0.000000 0.000000 0.000000
6.32625 12.51062 16.80100 0.000000 0.000000 0.000000
7.81313 11.09904 12.55394 0.000000 0.000000 0.000000
9.20146 15.08048 16.73559 0.000000 0.000000 0.000000
8.19336 19.19094 9.72124 0.000000 0.000000 0.000000
6.60122 17.80897 10.97394 0.000000 0.000000 0.000000
9.72319 20.61559 11.10844 0.000000 0.000000 0.000000
10.65704 16.34797 9.74964 0.000000 0.000000 0.000000
6.66460 20.45355 8.34324 0.000000 0.000000 0.000000
9.11953 12.42035 8.38294 0.000000 0.000000 0.000000
6.26768 12.42806 11.16414 0.000000 0.000000 0.000000
9.14289 14.99792 11.09874 0.000000 0.000000 0.000000
6.54745 20.28843 17.06947 0.000000 0.000000 0.000000
9.00239 12.25524 17.10918 0.000000 0.000000 0.000000
8.05130 21.73599 15.64323 0.000000 0.000000 0.000000
7.99273 21.65343 10.00634 0.000000 0.000000 0.000000
7.83803 8.38888 15.35811 0.000000 0.000000 0.000000
6.24589 7.00691 16.61083 0.000000 0.000000 0.000000
9.36786 9.81353 16.74535 0.000000 0.000000 0.000000
10.30172 5.54591 15.38650 0.000000 0.000000 0.000000
6.30927 9.65148 13.98013 0.000000 0.000000 0.000000
8.76421 1.61829 14.01984 0.000000 0.000000 0.000000
5.91236 1.62599 16.80100 0.000000 0.000000 0.000000
7.39923 0.21442 12.55394 0.000000 0.000000 0.000000
8.78757 4.19585 16.73559 0.000000 0.000000 0.000000
7.77946 8.30632 9.72124 0.000000 0.000000 0.000000
6.18732 6.92435 10.97394 0.000000 0.000000 0.000000
9.30929 9.73097 11.10844 0.000000 0.000000 0.000000
10.24314 5.46335 9.74964 0.000000 0.000000 0.000000
6.25070 9.56892 8.34324 0.000000 0.000000 0.000000
8.70564 1.53573 8.38294 0.000000 0.000000 0.000000
5.85378 1.54344 11.16414 0.000000 0.000000 0.000000
8.72900 4.11330 11.09874 0.000000 0.000000 0.000000
6.13356 9.40381 17.06947 0.000000 0.000000 0.000000
8.58849 1.37061 17.10918 0.000000 0.000000 0.000000
7.63741 10.85137 15.64323 0.000000 0.000000 0.000000
7.57884 10.76881 10.00634 0.000000 0.000000 0.000000
12.28222 17.89153 16.61083 0.000000 0.000000 0.000000
11.94868 12.51062 16.80100 0.000000 0.000000 0.000000
13.43556 11.09904 12.55394 0.000000 0.000000 0.000000
12.22365 17.80897 10.97394 0.000000 0.000000 0.000000
12.28703 20.45355 8.34324 0.000000 0.000000 0.000000
11.89011 12.42806 11.16414 0.000000 0.000000 0.000000
12.16989 20.28843 17.06947 0.000000 0.000000 0.000000
13.46047 8.38888 15.35811 0.000000 0.000000 0.000000
11.86833 7.00691 16.61083 0.000000 0.000000 0.000000
11.93171 9.65148 13.98013 0.000000 0.000000 0.000000
14.38664 1.61829 14.01984 0.000000 0.000000 0.000000
11.53479 1.62599 16.80100 0.000000 0.000000 0.000000
13.02166 0.21442 12.55394 0.000000 0.000000 0.000000
14.41000 4.19585 16.73559 0.000000 0.000000 0.000000
13.40190 8.30632 9.72124 0.000000 0.000000 0.000000
11.80976 6.92435 10.97394 0.000000 0.000000 0.000000
11.87313 9.56892 8.34324 0.000000 0.000000 0.000000
14.32807 1.53573 8.38294 0.000000 0.000000 0.000000
11.47622 1.54344 11.16414 0.000000 0.000000 0.000000
14.35143 4.11330 11.09874 0.000000 0.000000 0.000000
11.75599 9.40381 17.06947 0.000000 0.000000 0.000000
14.21093 1.37061 17.10918 0.000000 0.000000 0.000000
13.25984 10.85137 15.64323 0.000000 0.000000 0.000000
13.20127 10.76881 10.00634 0.000000 0.000000 0.000000
-1.79234 17.86650 13.72327 0.000000 0.000000 0.000000
-0.23625 19.25999 12.52474 0.000000 0.000000 0.000000
-3.35566 16.55399 12.52584 0.000000 0.000000 0.000000
-0.68388 13.78291 12.55864 0.000000 0.000000 0.000000
-0.51971 11.09885 15.24421 0.000000 0.000000 0.000000
-1.85091 17.78394 8.08634 0.000000 0.000000 0.000000
-0.57828 11.01629 9.60734 0.000000 0.000000 0.000000
-1.96805 17.61882 16.81261 0.000000 0.000000 0.000000
-0.65014 8.37537 12.52474 0.000000 0.000000 0.000000
3.83010 17.86650 13.72327 0.000000 0.000000 0.000000
5.38618 19.25999 12.52474 0.000000 0.000000 0.000000
2.26677 16.55399 12.52584 0.000000 0.000000 0.000000
2.12774 13.91195 15.32415 0.000000 0.000000 0.000000
4.93855 13.78291 12.55864 0.000000 0.000000 0.000000
5.10272 11.09885 15.24421 0.000000 0.000000 0.000000
0.88347 15.26103 13.93509 0.000000 0.000000 0.000000
3.77153 17.78394 8.08634 0.000000 0.000000 0.000000
2.06917 13.82939 9.68724 0.000000 0.000000 0.000000
5.04415 11.01629 9.60734 0.000000 0.000000 0.000000
0.82489 15.17847 8.29824 0.000000 0.000000 0.000000
3.65438 17.61882 16.81261 0.000000 0.000000 0.000000
0.70775 15.01335 17.02443 0.000000 0.000000 0.000000
1.89345 13.58172 12.77660 0.000000 0.000000 0.000000
3.41620 6.98187 13.72327 0.000000 0.000000 0.000000
4.97229 8.37537 12.52474 0.000000 0.000000 0.000000
1.85288 5.66936 12.52584 0.000000 0.000000 0.000000
1.71385 3.02733 15.32415 0.000000 0.000000 0.000000
4.52466 2.89829 12.55864 0.000000 0.000000 0.000000
4.68883 0.21422 15.24421 0.000000 0.000000 0.000000
0.46957 4.37640 13.93509 0.000000 0.000000 0.000000
3.35763 6.89932 8.08634 0.000000 0.000000 0.000000
1.65527 2.94477 9.68724 0.000000 0.000000 0.000000
4.63026 0.13167 9.60734 0.000000 0.000000 0.000000
0.41100 4.29385 8.29824 0.000000 0.000000 0.000000
3.24049 6.73420 16.81261 0.000000 0.000000 0.000000
0.29386 4.12873 17.02443 0.000000 0.000000 0.000000
1.47956 2.69710 12.77660 0.000000 0.000000 0.000000
9.45253 17.86650 13.72327 0.000000 0.000000 0.000000
11.00862 19.25999 12.52474 0.000000 0.000000 0.000000
7.88921 16.55399 12.52584 0.000000 0.000000 0.000000
7.75017 13.91195 15.32415 0.000000 0.000000 0.000000
10.56098 13.78291 12.55864 0.000000 0.000000 0.000000
10.72516 11.09885 15.24421 0.000000 0.000000 0.000000
6.50590 15.26103 13.93509 0.000000 0.000000 0.000000
9.39396 17.78394 8.08634 0.000000 0.000000 0.000000
7.69160 13.82939 9.68724 0.000000 0.000000 0.000000
10.66659 11.01629 9.60734 0.000000 0.000000 0.000000
6.44733 15.17847 8.29824 0.000000 0.000000 0.000000
9.27682 17.61882 16.81261 0.000000 0.000000 0.000000
6.33018 15.01335 17.02443 0.000000 0.000000 0.000000
7.51589 13.58172 12.77660 0.000000 0.000000 0.000000
9.03864 6.98187 13.72327 0.000000 0.000000 0.000000
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10.65711 21.08533 3.51914 0.000000 0.000000 0.000000
9.25182 20.12791 1.48545 0.000000 0.000000 0.000000
10.57288 20.98304 20.26457 0.000000 0.000000 0.000000
9.15937 20.35660 5.90277 0.000000 0.000000 0.000000
10.54859 21.09175 24.48480 0.000000 0.000000 0.000000
7.90288 21.14016 24.48781 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy ML TOTEN = 0.00000000 eV
ML energy without entropy= 0.00000000 ML energy(sigma->0) = 0.00000000
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.2896225E+05 (-0.2443860E+06)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.73754098
eigenvalues EBANDS = -55675.71460162
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28962.24879901 eV
energy without entropy = -28961.51125803 energy(sigma->0) = -28962.00295202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) : 0.4136117E+05 (-0.6386539E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = 0.26788267
eigenvalues EBANDS = -14315.54682694
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12398.92439932 eV
energy without entropy = 12398.65651665 energy(sigma->0) = 12398.83510510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.1407699E+05 (-0.2098045E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = 0.07775290
eigenvalues EBANDS = -28392.34376480
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.06266831 eV
energy without entropy = -1678.14042121 energy(sigma->0) = -1678.08858595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.6074856E+04 (-0.1642520E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = 0.22176030
eigenvalues EBANDS = -34467.34393833
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7752.91883444 eV
energy without entropy = -7753.14059474 energy(sigma->0) = -7752.99275454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.6212518E+04 (-0.1506874E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.12690549
eigenvalues EBANDS = -40679.51353595
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13965.43709784 eV
energy without entropy = -13965.31019236 energy(sigma->0) = -13965.39479602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.2362056E+03 (-0.3762434E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.11057839
eigenvalues EBANDS = -40915.73543301
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14201.64266781 eV
energy without entropy = -14201.53208941 energy(sigma->0) = -14201.60580834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.4188523E+04 (-0.2391728E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -1.22013937
eigenvalues EBANDS = -45103.14931399
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18390.16610977 eV
energy without entropy = -18388.94597040 energy(sigma->0) = -18389.75939665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) : 0.1897309E+04 (-0.2755055E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -1.48885403
eigenvalues EBANDS = -43205.57138016
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16492.85689060 eV
energy without entropy = -16491.36803657 energy(sigma->0) = -16492.36060592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8596
total energy-change (2. order) : 0.1294282E+05 (-0.1046928E+05)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.00095154
eigenvalues EBANDS = -30264.23525988
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3550.03286783 eV
energy without entropy = -3550.03191629 energy(sigma->0) = -3550.03255065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8356
total energy-change (2. order) :-0.8222758E+03 (-0.1016544E+04)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = 0.09467079
eigenvalues EBANDS = -31086.60668416
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4372.30866977 eV
energy without entropy = -4372.40334057 energy(sigma->0) = -4372.34022671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8359
total energy-change (2. order) :-0.3108922E+03 (-0.3070342E+03)
number of electron 4692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.08452595
eigenvalues EBANDS = -31397.31967080
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4683.20085316 eV
energy without entropy = -4683.11632721 energy(sigma->0) = -4683.17267784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9116
total energy-change (2. order) :-0.1445351E+03 (-0.1379737E+03)
number of electron 4692.0002311 magnetization
Broyden mixing:
rms(total) = 0.12368E+02 rms(broyden)= 0.12350E+02
rms(prec ) = 0.13650E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -181313.60315749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11978.89177587
PAW double counting = 365397.25866536 -412405.34272384
entropy T*S EENTRO = -0.06755562
eigenvalues EBANDS = -31541.87169735
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4827.73590938 eV
energy without entropy = -4827.66835376 energy(sigma->0) = -4827.71339084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8405
total energy-change (2. order) : 0.5523180E+03 (-0.2819340E+03)
number of electron 4692.0000023 magnetization
Broyden mixing:
rms(total) = 0.53565E+01 rms(broyden)= 0.53503E+01
rms(prec ) = 0.60099E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -185396.23707229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12289.80384431
PAW double counting = 439286.02352415 -486329.09012789
entropy T*S EENTRO = -0.05049143
eigenvalues EBANDS = -27182.86637816
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4275.41791762 eV
energy without entropy = -4275.36742619 energy(sigma->0) = -4275.40108714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8383
total energy-change (2. order) :-0.2035324E+01 (-0.1354925E+03)
number of electron 4691.9999264 magnetization
Broyden mixing:
rms(total) = 0.33518E+01 rms(broyden)= 0.33484E+01
rms(prec ) = 0.37237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -186170.73429153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12355.35204757
PAW double counting = 497368.06676115 -544531.69027685
entropy T*S EENTRO = -0.07919614
eigenvalues EBANDS = -26355.36706935
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4277.45324146 eV
energy without entropy = -4277.37404532 energy(sigma->0) = -4277.42684275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8683
total energy-change (2. order) :-0.6446126E+01 (-0.6722259E+02)
number of electron 4691.9999341 magnetization
Broyden mixing:
rms(total) = 0.17027E+01 rms(broyden)= 0.16904E+01
rms(prec ) = 0.20180E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -186025.24735602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12348.84527408
PAW double counting = 548179.18284880 -595536.80494169
entropy T*S EENTRO = -0.08474908
eigenvalues EBANDS = -26306.78922722
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4283.89936744 eV
energy without entropy = -4283.81461836 energy(sigma->0) = -4283.87111774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8660
total energy-change (2. order) :-0.2369968E+02 (-0.3977774E+02)
number of electron 4691.9999216 magnetization
Broyden mixing:
rms(total) = 0.14260E+01 rms(broyden)= 0.14083E+01
rms(prec ) = 0.16951E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -186032.92767443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12350.49801652
PAW double counting = 563068.34676705 -610479.44737665
entropy T*S EENTRO = -0.02345406
eigenvalues EBANDS = -26271.04410700
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4307.59904488 eV
energy without entropy = -4307.57559082 energy(sigma->0) = -4307.59122686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9437
total energy-change (2. order) :-0.1919543E+02 (-0.2351176E+02)
number of electron 4691.9999279 magnetization
Broyden mixing:
rms(total) = 0.11544E+01 rms(broyden)= 0.11376E+01
rms(prec ) = 0.13714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10727.85381138
Ewald energy TEWEN = -254717.91568123
-Hartree energ DENC = -186050.33064778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12351.99668934
PAW double counting = 563538.60123715 -610954.18336721
entropy T*S EENTRO = -0.00987887
eigenvalues EBANDS = -26269.86728906
atomic energy EATOM = 487047.06065353
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4326.79447274 eV
energy without entropy = -4326.78459387 energy(sigma->0) = -4326.79117978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------