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 2024.11.24 13:52:16
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Relax positiion only, LKD ssNMR * Si70C67O116H224 (follow job 1427)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Relax positiion only, LKD ssNMR * Si70C6
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 0.096 0.057 0.077- 82 1.62 71 1.63 81 1.63 73 1.65
2 0.310 0.048 0.354- 115 1.65 72 1.65 99 1.66 224 1.85
3 0.119 0.216 0.152- 153 1.63 73 1.64 83 1.66 187 1.87
4 0.278 0.194 0.263- 72 1.64 74 1.67 75 1.68 187 1.86
5 0.053 0.087 0.510- 77 1.64 78 1.65 76 1.65 225 1.85
6 0.197 0.011 0.935- 81 1.65 106 1.65 222 1.85 189 1.91
7 0.043 0.266 0.523- 78 1.65 91 1.68 234 1.85 208 1.85
8 0.239 0.268 0.762- 80 1.64 79 1.76 235 1.85 223 1.86
9 0.106 0.290 0.996- 96 1.62 83 1.62 95 1.72 201 1.84
10 0.319 0.307 0.393- 89 1.64 128 1.66 74 1.67 190 1.84
11 0.119 0.618 0.167- 164 1.64 85 1.65 88 1.68 188 1.86
12 0.289 0.602 0.225- 88 1.64 84 1.64 86 1.65 87 1.68
13 0.176 0.372 0.459- 91 1.63 89 1.65 92 1.67 207 1.85
14 0.278 0.310 0.925- 95 1.56 79 1.58 134 1.58
15 0.110 0.584 0.725- 94 1.66 171 1.69 191 1.85 202 1.86
16 0.285 0.601 0.685- 94 1.65 93 1.69 210 1.86 253 1.87
17 0.085 0.771 0.056- 108 1.63 98 1.65 109 1.65 188 1.86
18 0.314 0.748 0.330- 97 1.67 142 1.67 86 1.67 226 1.84
19 0.113 0.909 0.169- 179 1.61 71 1.62 98 1.63 101 1.66
20 0.276 0.908 0.250- 97 1.63 101 1.63 99 1.64 100 1.67
21 0.015 0.712 0.489- 105 1.60 103 1.67 102 1.67 227 1.88
22 0.123 0.781 0.875- 340 1.46 104 1.65 108 1.65 192 1.86
23 0.083 0.945 0.621- 184 1.60 77 1.70 107 1.70 193 1.89
24 0.150 0.935 0.785- 107 1.63 104 1.65 106 1.68 228 1.86
25 0.361 0.077 0.986- 120 1.63 110 1.65 112 1.67 189 1.84
26 0.593 0.162 0.323- 111 1.63 138 1.68 244 1.85 203 1.86
27 0.405 0.152 0.136- 75 1.63 112 1.64 140 1.83 252 1.84
28 0.704 0.300 0.317- 111 1.64 114 1.64 113 1.65 217 1.85
29 0.371 0.060 0.520- 118 1.64 116 1.64 115 1.66 245 1.85
30 0.503 0.070 0.866- 341 1.48 117 1.65 120 1.65 145 1.66
31 0.285 0.129 0.670- 118 1.66 80 1.71 211 1.83 238 1.86
32 0.544 0.242 0.867- 119 1.65 117 1.69 212 1.85 239 1.85
33 0.399 0.433 0.957- 123 1.63 133 1.63 121 1.63 134 1.71
34 0.576 0.435 0.340- 113 1.64 122 1.65 127 1.66 213 1.85
35 0.295 0.530 0.067- 87 1.66 126 1.67 123 1.68 204 1.85
36 0.640 0.588 0.285- 124 1.64 122 1.65 125 1.66 194 1.86
37 0.452 0.399 0.467- 345 1.48 127 1.64 130 1.64 128 1.66
38 0.459 0.394 0.798- 129 1.63 119 1.63 133 1.69 209 1.85
39 0.410 0.539 0.582- 132 1.63 143 1.64 130 1.64 93 1.64
40 0.543 0.518 0.708- 132 1.64 131 1.64 129 1.66 218 1.84
41 0.464 0.784 0.871- 148 1.64 149 1.64 135 1.64 137 1.65
42 0.603 0.741 0.363- 181 1.61 141 1.63 124 1.64 136 1.65
43 0.397 0.972 0.123- 110 1.61 100 1.62 205 1.83 140 1.84
44 0.550 0.056 0.180- 138 1.61 206 1.84 140 1.84 195 1.85
45 0.452 0.807 0.432- 141 1.64 142 1.66 144 1.70 196 1.84
46 0.584 0.669 0.810- 186 1.64 131 1.64 148 1.64 230 1.84
47 0.469 0.917 0.565- 116 1.65 144 1.70 147 1.71 229 1.84
48 0.529 0.002 0.704- 146 1.64 145 1.70 147 1.70 231 1.84
49 0.844 0.987 0.951- 161 1.69 214 1.87 220 1.87 197 1.89
50 0.954 0.088 0.363- 76 1.64 178 1.65 151 1.67 250 1.85
51 0.817 0.269 0.186- 154 1.64 114 1.64 162 1.65 221 1.86
52 0.980 0.234 0.260- 154 1.63 153 1.64 151 1.64 152 1.64
53 0.701 0.208 0.626- 155 1.59 156 1.70 157 1.71 251 1.88
54 0.825 0.334 0.648- 342 1.46 157 1.63 167 1.64 160 1.66
55 0.899 0.301 0.800- 160 1.64 159 1.64 158 1.66 243 1.85
56 0.847 0.325 0.026- 174 1.65 162 1.66 173 1.66 240 1.85
57 0.969 0.405 0.304- 90 1.62 163 1.63 166 1.64 152 1.66
58 0.807 0.552 0.282- 165 1.67 125 1.72 198 1.86 241 1.87
59 0.964 0.554 0.208- 165 1.66 163 1.66 164 1.67 232 1.85
60 0.807 0.506 0.666- 343 1.50 169 1.64 167 1.65 199 1.87
61 0.980 0.396 0.930- 168 1.61 173 1.63 158 1.64 96 1.65
62 0.756 0.659 0.590- 169 1.66 182 1.67 219 1.87 200 1.87
63 0.005 0.566 0.865- 168 1.63 170 1.63 171 1.64 172 1.64
64 0.623 0.609 0.978- 186 1.63 177 1.65 175 1.67 215 1.85
65 0.910 0.827 0.407- 102 1.63 176 1.66 180 1.66 233 1.85
66 0.646 0.740 0.095- 139 1.65 177 1.65 150 1.68 248 1.84
67 0.012 0.925 0.315- 178 1.64 179 1.64 176 1.65 249 1.85
68 0.759 0.764 0.456- 180 1.63 181 1.63 182 1.66 236 1.85
69 0.952 0.702 0.970- 344 1.48 183 1.64 109 1.64 170 1.65
70 0.698 0.044 0.670- 185 1.63 156 1.67 146 1.70 237 1.86
71 0.128 0.995 0.138- 19 1.62 1 1.63
72 0.261 0.122 0.320- 4 1.64 2 1.65
73 0.137 0.138 0.103- 3 1.64 1 1.65
74 0.329 0.259 0.311- 4 1.67 10 1.67
75 0.330 0.157 0.191- 27 1.63 4 1.68
76 0.977 0.083 0.454- 50 1.64 5 1.65
77 0.048 0.025 0.579- 5 1.64 23 1.70
78 0.056 0.175 0.544- 7 1.65 5 1.65
79 0.295 0.271 0.846- 14 1.58 8 1.76
80 0.289 0.222 0.697- 8 1.64 31 1.71
81 0.125 0.034 0.992- 1 1.63 6 1.65
82 0.004 0.069 0.079- 442 1.00 1 1.62
83 0.120 0.286 0.088- 9 1.62 3 1.66
84 0.317 0.526 0.273- 260 0.97 12 1.64
85 0.113 0.549 0.103- 261 0.98 11 1.65
86 0.326 0.679 0.264- 12 1.65 18 1.67
87 0.323 0.588 0.136- 35 1.66 12 1.68
88 0.195 0.605 0.224- 12 1.64 11 1.68
89 0.236 0.349 0.390- 10 1.64 13 1.65
90 0.993 0.435 0.388- 262 0.99 57 1.62
91 0.114 0.302 0.469- 13 1.63 7 1.68
92 0.136 0.451 0.425- 263 0.98 13 1.67
93 0.324 0.541 0.621- 39 1.64 16 1.69
94 0.203 0.567 0.715- 16 1.65 15 1.66
95 0.196 0.305 0.961- 14 1.56 9 1.72
96 0.060 0.366 0.970- 9 1.62 61 1.65
97 0.315 0.829 0.280- 20 1.63 18 1.67
98 0.088 0.855 0.097- 19 1.63 17 1.65
99 0.269 0.969 0.321- 20 1.64 2 1.66
100 0.334 0.949 0.187- 43 1.62 20 1.67
101 0.195 0.886 0.210- 20 1.63 19 1.66
102 0.970 0.757 0.417- 65 1.63 21 1.67
103 0.946 0.677 0.546- 264 0.98 21 1.67
104 0.110 0.867 0.838- 22 1.65 24 1.65
105 0.072 0.767 0.535- 265 1.25 21 1.60
106 0.166 0.007 0.846- 6 1.65 24 1.68
107 0.096 0.965 0.715- 24 1.63 23 1.70
108 0.119 0.783 0.970- 17 1.63 22 1.65
109 0.997 0.737 0.044- 69 1.64 17 1.65
110 0.357 0.004 0.046- 43 1.61 25 1.65
111 0.665 0.217 0.300- 26 1.63 28 1.64
112 0.384 0.148 0.045- 27 1.64 25 1.67
113 0.637 0.365 0.326- 34 1.64 28 1.65
114 0.756 0.315 0.240- 28 1.64 51 1.64
115 0.311 0.048 0.448- 2 1.65 29 1.66
116 0.396 0.975 0.550- 29 1.64 47 1.65
117 0.507 0.159 0.836- 30 1.65 32 1.69
118 0.330 0.110 0.589- 29 1.64 31 1.66
119 0.495 0.315 0.833- 38 1.63 32 1.65
120 0.427 0.061 0.922- 25 1.63 30 1.65
121 0.483 0.418 0.995- 473 0.98 33 1.63
122 0.626 0.514 0.342- 34 1.65 36 1.65
123 0.361 0.505 0.002- 33 1.63 35 1.68
124 0.590 0.659 0.319- 42 1.64 36 1.64
125 0.731 0.614 0.278- 36 1.66 58 1.72
126 0.234 0.578 0.012- 266 0.97 35 1.67
127 0.530 0.427 0.423- 37 1.64 34 1.66
128 0.387 0.372 0.403- 10 1.66 37 1.66
129 0.523 0.460 0.779- 38 1.63 40 1.66
130 0.418 0.466 0.524- 39 1.64 37 1.64
131 0.570 0.599 0.749- 46 1.64 40 1.64
132 0.469 0.535 0.654- 39 1.63 40 1.64
133 0.402 0.434 0.864- 33 1.63 38 1.69
134 0.341 0.355 0.971- 14 1.58 33 1.71
135 0.427 0.757 0.952- 267 0.97 41 1.64
136 0.605 0.808 0.297- 268 0.98 42 1.65
137 0.530 0.850 0.887- 269 0.98 41 1.65
138 0.560 0.125 0.241- 44 1.61 26 1.68
139 0.700 0.739 0.172- 270 0.99 66 1.65
140 0.449 0.059 0.153- 27 1.83 43 1.84 44 1.84
141 0.532 0.759 0.422- 42 1.63 45 1.64
142 0.383 0.753 0.396- 45 1.66 18 1.67
143 0.426 0.613 0.527- 271 0.97 39 1.64
144 0.444 0.833 0.525- 45 1.70 47 1.70
145 0.501 0.005 0.797- 30 1.66 48 1.70
146 0.622 0.993 0.703- 48 1.64 70 1.70
147 0.485 0.927 0.661- 48 1.70 47 1.71
148 0.501 0.708 0.829- 41 1.64 46 1.64
149 0.395 0.819 0.819- 272 0.97 41 1.64
150 0.555 0.723 0.119- 273 0.97 66 1.68
151 0.989 0.169 0.326- 52 1.64 50 1.67
152 0.008 0.320 0.286- 52 1.64 57 1.66
153 0.034 0.210 0.188- 3 1.63 52 1.64
154 0.890 0.236 0.236- 52 1.63 51 1.64
155 0.729 0.176 0.547- 53 1.59
156 0.689 0.137 0.691- 70 1.67 53 1.70
157 0.761 0.270 0.671- 54 1.63 53 1.71
158 0.963 0.346 0.852- 61 1.64 55 1.66
159 0.819 0.307 0.849- 275 0.97 55 1.64
160 0.887 0.345 0.718- 55 1.64 54 1.66
161 0.882 0.980 0.040- 242 1.45 49 1.69
162 0.852 0.327 0.121- 51 1.65 56 1.66
163 0.989 0.467 0.238- 57 1.63 59 1.66
164 0.041 0.610 0.217- 11 1.64 59 1.67
165 0.892 0.588 0.259- 59 1.66 58 1.67
166 0.876 0.395 0.304- 276 0.97 57 1.64
167 0.788 0.419 0.634- 54 1.64 60 1.65
168 0.995 0.484 0.908- 61 1.61 63 1.63
169 0.778 0.567 0.601- 60 1.64 62 1.66
170 0.002 0.632 0.931- 63 1.63 69 1.65
171 0.086 0.567 0.817- 63 1.64 15 1.69
172 0.932 0.582 0.809- 277 0.98 63 1.64
173 0.910 0.387 0.992- 61 1.63 56 1.66
174 0.760 0.350 0.002- 278 0.97 56 1.65
175 0.533 0.599 0.010- 279 0.98 64 1.67
176 0.933 0.875 0.328- 67 1.65 65 1.66
177 0.666 0.673 0.032- 66 1.65 64 1.65
178 0.994 0.017 0.316- 67 1.64 50 1.65
179 0.042 0.905 0.228- 19 1.61 67 1.64
180 0.824 0.789 0.394- 68 1.63 65 1.66
181 0.682 0.737 0.410- 42 1.61 68 1.63
182 0.788 0.688 0.505- 68 1.66 62 1.67
183 0.940 0.773 0.910- 247 1.43 69 1.64
184 0.028 0.873 0.614- 265 1.18 23 1.60
185 0.703 0.037 0.577- 274 1.07 70 1.63
186 0.621 0.635 0.889- 64 1.63 46 1.64
187 0.191 0.243 0.227- 254 1.11 257 1.11 4 1.86 3 1.87
188 0.144 0.710 0.119- 255 1.10 258 1.11 17 1.86 11 1.86
189 0.266 0.095 0.944- 259 1.10 256 1.10 25 1.84 6 1.91
190 0.321 0.242 0.475- 281 1.09 282 1.10 280 1.10 10 1.84
191 0.084 0.681 0.695- 283 1.10 285 1.10 284 1.10 15 1.85
192 0.218 0.737 0.855- 287 1.10 288 1.10 286 1.10 22 1.86
193 0.178 0.923 0.574- 290 1.10 289 1.10 291 1.10 23 1.89
194 0.603 0.562 0.188- 294 1.09 292 1.10 293 1.10 36 1.86
195 0.603 0.073 0.090- 296 1.10 295 1.10 297 1.10 44 1.85
196 0.451 0.893 0.372- 300 1.09 299 1.09 298 1.10 45 1.84
197 0.762 0.057 0.951- 301 1.10 303 1.10 302 1.10 49 1.89
198 0.810 0.528 0.386- 306 1.10 305 1.10 304 1.10 58 1.86
199 0.764 0.520 0.762- 308 1.10 307 1.10 309 1.10 60 1.87
200 0.809 0.714 0.664- 311 1.10 312 1.10 310 1.10 62 1.87
201 0.063 0.204 0.954- 314 1.09 313 1.09 315 1.10 9 1.84
202 0.061 0.510 0.666- 317 1.10 318 1.10 316 1.10 15 1.86
203 0.519 0.230 0.359- 320 1.09 319 1.10 321 1.10 26 1.86
204 0.253 0.443 0.110- 322 1.10 324 1.10 323 1.10 35 1.85
205 0.461 0.893 0.100- 326 1.09 325 1.10 327 1.10 43 1.83
206 0.576 0.964 0.223- 330 1.09 329 1.09 328 1.10 44 1.84
207 0.224 0.397 0.550- 331 1.10 332 1.10 333 1.10 13 1.85
208 0.047 0.317 0.616- 336 1.10 335 1.10 334 1.10 7 1.85
209 0.410 0.368 0.708- 339 1.09 337 1.10 338 1.10 38 1.85
210 0.349 0.607 0.769- 346 1.10 347 1.10 348 1.10 16 1.86
211 0.184 0.108 0.650- 349 1.09 350 1.09 351 1.10 31 1.83
212 0.646 0.251 0.840- 353 1.10 352 1.10 354 1.10 32 1.85
213 0.501 0.432 0.265- 355 1.10 356 1.10 357 1.10 34 1.85
214 0.929 0.016 0.893- 359 1.10 358 1.10 360 1.10 49 1.87
215 0.675 0.517 0.983- 361 1.10 362 1.10 363 1.10 64 1.85
216 0.417 0.306 0.137- 364 1.09 365 1.10 366 1.10 252 1.54
217 0.761 0.297 0.406- 369 1.10 367 1.10 368 1.11 28 1.85
218 0.614 0.471 0.646- 371 1.09 370 1.10 372 1.10 40 1.84
219 0.649 0.664 0.586- 374 1.09 375 1.10 373 1.10 62 1.87
220 0.803 0.895 0.915- 377 1.10 378 1.10 376 1.10 49 1.87
221 0.768 0.184 0.145- 381 1.10 379 1.10 380 1.10 51 1.86
222 0.240 0.920 0.967- 383 1.09 382 1.10 384 1.10 6 1.85
223 0.220 0.372 0.749- 386 1.09 385 1.09 387 1.11 8 1.86
224 0.410 0.056 0.321- 390 1.09 389 1.09 388 1.09 2 1.85
225 0.138 0.080 0.448- 392 1.09 391 1.09 393 1.10 5 1.85
226 0.224 0.732 0.381- 395 1.10 394 1.10 396 1.10 18 1.84
227 0.064 0.626 0.448- 399 1.10 398 1.10 397 1.11 21 1.88
228 0.243 0.898 0.749- 401 1.09 402 1.10 400 1.10 24 1.86
229 0.564 0.940 0.525- 404 1.09 405 1.10 403 1.10 47 1.84
230 0.648 0.744 0.771- 407 1.09 408 1.10 406 1.10 46 1.84
231 0.508 0.096 0.662- 410 1.09 409 1.09 411 1.10 48 1.84
232 0.933 0.548 0.107- 414 1.10 412 1.10 413 1.10 59 1.85
233 0.907 0.896 0.487- 416 1.10 415 1.10 417 1.10 65 1.85
234 0.952 0.278 0.472- 418 1.09 420 1.10 419 1.10 7 1.85
235 0.148 0.220 0.786- 421 1.10 422 1.10 423 1.10 8 1.85
236 0.735 0.842 0.524- 426 1.10 425 1.10 424 1.10 68 1.85
237 0.782 0.003 0.720- 428 1.10 427 1.10 429 1.10 70 1.86
238 0.332 0.076 0.748- 431 1.10 430 1.10 432 1.10 31 1.86
239 0.535 0.244 0.973- 435 1.10 433 1.10 434 1.10 32 1.85
240 0.867 0.226 0.994- 437 1.09 436 1.10 438 1.10 56 1.85
241 0.779 0.486 0.202- 440 1.09 441 1.10 439 1.10 58 1.87
242 0.840 0.953 0.106- 443 1.10 444 1.11 161 1.45 246 1.52
243 0.928 0.201 0.779- 447 1.10 446 1.10 445 1.10 55 1.85
244 0.630 0.085 0.385- 450 1.10 448 1.10 449 1.10 26 1.85
245 0.458 0.113 0.490- 453 1.09 451 1.10 452 1.10 29 1.85
246 0.862 0.872 0.126- 455 1.10 454 1.10 456 1.10 242 1.52
247 0.914 0.768 0.832- 458 1.10 457 1.10 459 1.10 183 1.43
248 0.658 0.834 0.049- 461 1.10 460 1.10 462 1.10 66 1.84
249 0.088 0.895 0.382- 464 1.10 463 1.10 465 1.10 67 1.85
250 0.849 0.084 0.354- 468 1.10 467 1.10 466 1.10 50 1.85
251 0.610 0.265 0.619- 469 1.10 471 1.10 470 1.10 53 1.88
252 0.467 0.235 0.155- 472 1.09 474 1.10 216 1.54 27 1.84
253 0.272 0.694 0.634- 475 1.10 477 1.10 476 1.10 16 1.87
254 0.212 0.299 0.209- 187 1.11
255 0.167 0.748 0.163- 188 1.10
256 0.237 0.135 0.983- 189 1.10
257 0.158 0.255 0.279- 187 1.11
258 0.195 0.693 0.085- 188 1.11
259 0.273 0.124 0.889- 189 1.10
260 0.284 0.507 0.313- 84 0.97
261 0.142 0.558 0.056- 85 0.98
262 0.048 0.443 0.400- 90 0.99
263 0.133 0.498 0.455- 92 0.98
264 0.897 0.670 0.520- 103 0.98
265 0.048 0.820 0.576- 184 1.18 105 1.25
266 0.251 0.594 0.962- 126 0.97
267 0.442 0.706 0.969- 135 0.97
268 0.645 0.798 0.258- 136 0.98
269 0.525 0.897 0.857- 137 0.98
270 0.718 0.694 0.200- 139 0.99
271 0.414 0.663 0.547- 143 0.97
272 0.408 0.844 0.771- 149 0.97
273 0.544 0.723 0.174- 150 0.97
274 0.717 0.092 0.556- 185 1.07
275 0.773 0.287 0.826- 159 0.97
276 0.854 0.370 0.348- 166 0.97
277 0.927 0.553 0.761- 172 0.98
278 0.747 0.404 0.000- 174 0.97
279 0.525 0.631 0.056- 175 0.98
280 0.277 0.197 0.470- 190 1.10
281 0.377 0.216 0.483- 190 1.09
282 0.309 0.274 0.528- 190 1.10
283 0.114 0.727 0.726- 191 1.10
284 0.095 0.691 0.634- 191 1.10
285 0.022 0.691 0.703- 191 1.10
286 0.211 0.676 0.867- 192 1.10
287 0.237 0.743 0.796- 192 1.10
288 0.264 0.760 0.892- 192 1.10
289 0.176 0.936 0.513- 193 1.10
290 0.229 0.952 0.598- 193 1.10
291 0.187 0.861 0.579- 193 1.10
292 0.616 0.502 0.176- 194 1.10
293 0.541 0.570 0.184- 194 1.10
294 0.631 0.596 0.144- 194 1.09
295 0.579 0.042 0.042- 195 1.10
296 0.606 0.134 0.076- 195 1.10
297 0.662 0.053 0.099- 195 1.10
298 0.450 0.875 0.312- 196 1.10
299 0.398 0.924 0.384- 196 1.09
300 0.500 0.931 0.381- 196 1.09
301 0.765 0.097 0.999- 197 1.10
302 0.762 0.091 0.898- 197 1.10
303 0.707 0.027 0.953- 197 1.10
304 0.800 0.581 0.418- 198 1.10
305 0.764 0.489 0.402- 198 1.10
306 0.865 0.504 0.404- 198 1.10
307 0.787 0.572 0.789- 199 1.10
308 0.702 0.524 0.762- 199 1.10
309 0.781 0.472 0.799- 199 1.10
310 0.869 0.718 0.644- 200 1.10
311 0.787 0.773 0.670- 200 1.10
312 0.809 0.687 0.720- 200 1.10
313 0.032 0.218 0.902- 201 1.09
314 0.104 0.159 0.941- 201 1.09
315 0.022 0.179 0.995- 201 1.10
316 0.085 0.511 0.607- 202 1.10
317 0.069 0.453 0.690- 202 1.10
318 1.000 0.521 0.660- 202 1.10
319 0.524 0.282 0.325- 203 1.10
320 0.459 0.211 0.354- 203 1.09
321 0.531 0.245 0.418- 203 1.10
322 0.224 0.408 0.068- 204 1.10
323 0.299 0.409 0.136- 204 1.10
324 0.212 0.458 0.154- 204 1.10
325 0.510 0.910 0.065- 205 1.10
326 0.481 0.861 0.150- 205 1.09
327 0.426 0.853 0.065- 205 1.10
328 0.631 0.974 0.253- 206 1.10
329 0.587 0.919 0.180- 206 1.09
330 0.537 0.940 0.266- 206 1.09
331 0.237 0.347 0.584- 207 1.10
332 0.277 0.429 0.540- 207 1.10
333 0.186 0.434 0.584- 207 1.10
334 0.103 0.312 0.643- 208 1.10
335 0.034 0.378 0.608- 208 1.10
336 0.004 0.294 0.655- 208 1.10
337 0.372 0.413 0.686- 209 1.10
338 0.455 0.360 0.665- 209 1.10
339 0.379 0.314 0.711- 209 1.09
340 0.062 0.732 0.845- 22 1.46
341 0.570 0.052 0.913- 30 1.48
342 0.865 0.312 0.578- 54 1.46
343 0.892 0.514 0.673- 60 1.50
344 0.877 0.672 0.995- 69 1.48
345 0.472 0.333 0.516- 37 1.48
346 0.405 0.631 0.755- 210 1.10
347 0.324 0.644 0.813- 210 1.10
348 0.358 0.550 0.794- 210 1.10
349 0.183 0.060 0.610- 211 1.09
350 0.150 0.092 0.699- 211 1.09
351 0.157 0.156 0.621- 211 1.10
352 0.677 0.201 0.863- 212 1.10
353 0.655 0.254 0.779- 212 1.10
354 0.668 0.302 0.868- 212 1.10
355 0.525 0.426 0.208- 213 1.10
356 0.463 0.383 0.276- 213 1.10
357 0.464 0.483 0.267- 213 1.10
358 0.913 0.026 0.833- 214 1.10
359 0.956 0.068 0.916- 214 1.10
360 0.972 0.970 0.894- 214 1.10
361 0.678 0.496 0.042- 215 1.10
362 0.647 0.474 0.947- 215 1.10
363 0.734 0.525 0.961- 215 1.10
364 0.453 0.356 0.129- 216 1.09
365 0.383 0.299 0.085- 216 1.10
366 0.378 0.317 0.184- 216 1.10
367 0.770 0.355 0.431- 217 1.10
368 0.734 0.262 0.451- 217 1.11
369 0.817 0.270 0.396- 217 1.10
370 0.646 0.511 0.610- 218 1.10
371 0.654 0.434 0.677- 218 1.09
372 0.581 0.434 0.607- 218 1.10
373 0.629 0.627 0.540- 219 1.10
374 0.623 0.646 0.640- 219 1.09
375 0.628 0.722 0.573- 219 1.10
376 0.811 0.894 0.852- 220 1.10
377 0.832 0.845 0.938- 220 1.10
378 0.741 0.891 0.925- 220 1.10
379 0.736 0.156 0.192- 221 1.10
380 0.726 0.201 0.101- 221 1.10
381 0.808 0.143 0.121- 221 1.10
382 0.253 0.923 0.028- 222 1.10
383 0.199 0.873 0.960- 222 1.09
384 0.292 0.905 0.936- 222 1.10
385 0.188 0.384 0.697- 223 1.09
386 0.272 0.407 0.748- 223 1.09
387 0.184 0.390 0.797- 223 1.11
388 0.422 0.113 0.299- 224 1.09
389 0.451 0.043 0.366- 224 1.09
390 0.420 0.015 0.275- 224 1.09
391 0.145 0.025 0.420- 225 1.09
392 0.190 0.092 0.480- 225 1.09
393 0.133 0.124 0.404- 225 1.10
394 0.212 0.776 0.423- 226 1.10
395 0.175 0.728 0.341- 226 1.10
396 0.227 0.677 0.412- 226 1.10
397 0.104 0.605 0.492- 227 1.11
398 0.022 0.581 0.435- 227 1.10
399 0.097 0.638 0.396- 227 1.10
400 0.234 0.848 0.713- 228 1.10
401 0.272 0.941 0.714- 228 1.09
402 0.281 0.882 0.796- 228 1.10
403 0.603 0.900 0.554- 229 1.10
404 0.570 0.930 0.464- 229 1.09
405 0.588 0.996 0.538- 229 1.10
406 0.650 0.791 0.813- 230 1.10
407 0.706 0.723 0.762- 230 1.09
408 0.627 0.767 0.717- 230 1.10
409 0.540 0.102 0.609- 231 1.09
410 0.448 0.108 0.652- 231 1.09
411 0.530 0.139 0.702- 231 1.10
412 0.902 0.495 0.096- 232 1.10
413 0.896 0.597 0.093- 232 1.10
414 0.982 0.549 0.068- 232 1.10
415 0.906 0.869 0.543- 233 1.10
416 0.958 0.933 0.487- 233 1.10
417 0.857 0.935 0.482- 233 1.10
418 0.960 0.262 0.412- 234 1.09
419 0.908 0.240 0.496- 234 1.10
420 0.933 0.337 0.474- 234 1.10
421 0.115 0.257 0.824- 235 1.10
422 0.114 0.213 0.734- 235 1.10
423 0.153 0.163 0.813- 235 1.10
424 0.720 0.896 0.494- 236 1.10
425 0.686 0.826 0.560- 236 1.10
426 0.783 0.855 0.561- 236 1.10
427 0.835 0.030 0.700- 237 1.10
428 0.778 0.011 0.782- 237 1.10
429 0.786 0.941 0.709- 237 1.10
430 0.289 0.059 0.791- 238 1.10
431 0.361 0.024 0.729- 238 1.10
432 0.375 0.113 0.776- 238 1.10
433 0.562 0.193 0.996- 239 1.10
434 0.564 0.295 0.996- 239 1.10
435 0.475 0.245 0.992- 239 1.10
436 0.813 0.198 0.979- 240 1.10
437 0.902 0.225 0.942- 240 1.09
438 0.896 0.192 0.038- 240 1.10
439 0.766 0.523 0.153- 241 1.10
440 0.824 0.446 0.186- 241 1.09
441 0.729 0.452 0.216- 241 1.10
442 0.965 0.031 0.063- 82 1.00
443 0.854 0.992 0.154- 242 1.10
444 0.778 0.958 0.095- 242 1.11
445 0.882 0.174 0.746- 243 1.10
446 0.980 0.199 0.743- 243 1.10
447 0.938 0.166 0.830- 243 1.10
448 0.681 0.060 0.359- 244 1.10
449 0.649 0.110 0.440- 244 1.10
450 0.589 0.039 0.396- 244 1.10
451 0.471 0.160 0.530- 245 1.10
452 0.508 0.076 0.487- 245 1.10
453 0.450 0.139 0.434- 245 1.09
454 0.848 0.832 0.079- 246 1.10
455 0.923 0.867 0.138- 246 1.10
456 0.831 0.853 0.177- 246 1.10
457 0.931 0.821 0.802- 247 1.10
458 0.940 0.719 0.803- 247 1.10
459 0.852 0.762 0.830- 247 1.10
460 0.651 0.881 0.090- 248 1.10
461 0.716 0.837 0.027- 248 1.10
462 0.618 0.842 0.002- 248 1.10
463 0.095 0.833 0.377- 249 1.10
464 0.074 0.906 0.442- 249 1.10
465 0.142 0.922 0.368- 249 1.10
466 0.829 0.027 0.370- 250 1.10
467 0.821 0.126 0.392- 250 1.10
468 0.831 0.095 0.295- 250 1.10
469 0.564 0.231 0.594- 251 1.10
470 0.589 0.288 0.674- 251 1.10
471 0.621 0.314 0.581- 251 1.10
472 0.485 0.236 0.215- 252 1.09
473 0.505 0.465 0.015- 121 0.98
474 0.518 0.234 0.119- 252 1.10
475 0.236 0.734 0.666- 253 1.10
476 0.328 0.723 0.625- 253 1.10
477 0.245 0.687 0.577- 253 1.10
LATTYP: Found a simple cubic cell.
ALAT = 17.5000000000
Lattice vectors:
A1 = ( 17.5000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5359.3750
direct lattice vectors reciprocal lattice vectors
17.500000000 0.000000000 0.000000000 0.057142857 0.000000000 0.000000000
0.000000000 17.500000000 0.000000000 0.000000000 0.057142857 0.000000000
0.000000000 0.000000000 17.500000000 0.000000000 0.000000000 0.057142857
length of vectors
17.500000000 17.500000000 17.500000000 0.057142857 0.057142857 0.057142857
position of ions in fractional coordinates (direct lattice)
0.095659330 0.057176990 0.077235460
0.309624840 0.047956840 0.353988990
0.119436210 0.215672760 0.151910830
0.278072050 0.193577310 0.262659630
0.052743860 0.087369090 0.509587660
0.196841470 0.011224880 0.935250580
0.043349980 0.266358530 0.523161580
0.238724670 0.267792610 0.762127150
0.105714440 0.290065530 0.996015520
0.319142260 0.306565660 0.392730480
0.119438000 0.617985610 0.166820480
0.289088750 0.601743970 0.225006300
0.175672260 0.371935230 0.459113740
0.277573760 0.310138540 0.924926220
0.109829180 0.583558570 0.725244000
0.285165860 0.601310180 0.684670430
0.084574010 0.770856770 0.055721390
0.314387460 0.747736320 0.329506550
0.112700110 0.908932540 0.168985930
0.276247440 0.907645550 0.249960320
0.014681950 0.711930060 0.489162880
0.123185390 0.781053320 0.875229460
0.083374060 0.944727050 0.620787180
0.149864870 0.934552880 0.785199290
0.360763970 0.076643390 0.985881790
0.592994680 0.162271900 0.322842480
0.404988100 0.151856060 0.136230130
0.704223060 0.300267840 0.317129910
0.371279180 0.060327520 0.520393800
0.502510250 0.069942760 0.865984880
0.284716050 0.128515330 0.669510920
0.543775200 0.242407660 0.867482500
0.399219740 0.432608640 0.957390770
0.575505180 0.434731540 0.340052920
0.294967700 0.530116770 0.066694550
0.639579840 0.587838440 0.284876150
0.452351450 0.399246240 0.466776190
0.458800320 0.393850780 0.797674730
0.409620180 0.538764890 0.582079300
0.543351820 0.518481810 0.708303790
0.464437100 0.783763710 0.870563790
0.602870970 0.740923870 0.363290030
0.396856560 0.972217340 0.123127660
0.550396140 0.056091490 0.180194260
0.452056230 0.806533380 0.432041870
0.584392360 0.668987660 0.809736900
0.469478820 0.917354010 0.565450480
0.529422660 0.001646830 0.704221980
0.844264210 0.986761610 0.950934820
0.954145850 0.088256420 0.362735110
0.817453140 0.268839090 0.186157950
0.979537370 0.234309490 0.259708240
0.700845180 0.208164630 0.626488270
0.824653280 0.334180790 0.647793260
0.899001940 0.300724670 0.799707220
0.847209990 0.325023380 0.026095440
0.969403350 0.404699360 0.304114470
0.807031830 0.551647610 0.282347530
0.964220710 0.553825440 0.207691550
0.806567010 0.505953910 0.665710330
0.979601910 0.395815150 0.930099390
0.755760530 0.658511400 0.589983100
0.005258610 0.565795590 0.865016710
0.623029760 0.608597860 0.977935260
0.909836670 0.827067800 0.406688150
0.645722650 0.739773240 0.094826640
0.011715730 0.924695410 0.314799560
0.758646360 0.763966730 0.456199530
0.951876140 0.701819870 0.969531270
0.698197620 0.043940840 0.669691000
0.127925690 0.994940230 0.138261840
0.260816870 0.121513780 0.320353460
0.137173520 0.137517200 0.103465350
0.328724250 0.258691000 0.310678250
0.330089150 0.157490000 0.190862370
0.976738240 0.082649690 0.453544950
0.047832660 0.024626840 0.579097170
0.056427370 0.175371740 0.543894160
0.294979200 0.270736330 0.845583610
0.288569120 0.222073060 0.697015420
0.124956990 0.033699470 0.991782140
0.004033750 0.069334900 0.078963010
0.120213080 0.285563590 0.087566690
0.317140160 0.526102560 0.273145600
0.113469980 0.549096070 0.103046360
0.326447610 0.679148910 0.264190140
0.323273580 0.588114290 0.136407720
0.195413470 0.604833710 0.223815080
0.235746640 0.349363370 0.389798640
0.992687950 0.435233070 0.388387560
0.114476080 0.302110290 0.469103900
0.135781120 0.451383670 0.424540840
0.323971910 0.540583960 0.620672040
0.202782600 0.567127900 0.715374230
0.196026370 0.304763480 0.960571950
0.059777640 0.365926350 0.969761540
0.315422380 0.828817230 0.279732970
0.088106500 0.855259440 0.097097790
0.268724130 0.969272180 0.320529860
0.333888340 0.949324110 0.186645440
0.194814190 0.885626390 0.210468480
0.970169000 0.756718820 0.417271990
0.946313110 0.677388390 0.546154390
0.110321000 0.866560370 0.837549390
0.071839940 0.766595390 0.534902450
0.165901590 0.006858740 0.846050650
0.096464250 0.964991770 0.714979800
0.118728680 0.782789460 0.969607330
0.997378730 0.736876400 0.043925010
0.357483330 0.004331200 0.046100120
0.665339490 0.216536100 0.300045170
0.384247160 0.148154090 0.044852860
0.636763010 0.365235880 0.325617470
0.755650980 0.314901840 0.239929130
0.311230470 0.047799400 0.448016940
0.396236880 0.974552470 0.549613970
0.506800680 0.159137160 0.836325290
0.330459280 0.110015710 0.588724690
0.494818150 0.315234650 0.832954460
0.426883750 0.060999270 0.921863090
0.483126340 0.417602930 0.995200030
0.625627370 0.514251330 0.341821870
0.361086220 0.504686430 0.002048720
0.589708630 0.659462470 0.319293050
0.730644480 0.613769320 0.277680540
0.233724020 0.578272740 0.012026030
0.530298870 0.426892280 0.422876680
0.387234450 0.371714710 0.403475900
0.522584440 0.459504580 0.779420390
0.418295680 0.465621540 0.523951110
0.570164320 0.598513570 0.749484450
0.468858240 0.535353680 0.654186560
0.401856660 0.434214840 0.864360370
0.341080780 0.355206250 0.971131570
0.427068150 0.756924590 0.952394230
0.604912440 0.807815900 0.296898730
0.529729080 0.850030170 0.886547870
0.559841070 0.124676560 0.241005150
0.699809230 0.739396320 0.171813770
0.448675850 0.058517960 0.152668560
0.532431240 0.759198080 0.421701680
0.382602160 0.752872300 0.395745490
0.425998760 0.612880430 0.527485010
0.444145750 0.832784500 0.524979620
0.500606430 0.005247290 0.796647270
0.622491470 0.993351030 0.702733810
0.485174200 0.926881810 0.661141420
0.501417880 0.708430990 0.829415220
0.394652130 0.818921910 0.818773330
0.554533100 0.723075430 0.119313280
0.989410800 0.168914540 0.325929820
0.008183360 0.319834600 0.286110150
0.033844080 0.209863600 0.187714730
0.889706630 0.235852840 0.236115810
0.729390400 0.176152900 0.546506650
0.689072510 0.136573220 0.690730400
0.761095940 0.270190470 0.671490870
0.963325340 0.345857680 0.852420360
0.819409000 0.307077070 0.849303880
0.887426990 0.345141510 0.717910860
0.881609570 0.980407550 0.040003510
0.851979480 0.326962890 0.120583540
0.989388760 0.467180350 0.237642110
0.040511840 0.610476490 0.217230430
0.892158920 0.588288510 0.259211510
0.876442200 0.394876130 0.304090310
0.787664920 0.419425530 0.633692470
0.995350120 0.483847930 0.908319210
0.778188070 0.567215570 0.600790110
0.001693750 0.631672870 0.930931710
0.085961210 0.567314930 0.817333210
0.932044630 0.582013280 0.808536500
0.910481300 0.386609380 0.991918830
0.759790420 0.350222750 0.001845090
0.533494630 0.599418890 0.009799240
0.932905260 0.875088180 0.328183870
0.666381470 0.672594860 0.032020490
0.993795760 0.016866010 0.316122080
0.042406720 0.904810930 0.228233950
0.823611540 0.789312220 0.394116880
0.681973940 0.737260150 0.410081950
0.788117540 0.687866660 0.504846960
0.940043130 0.773158860 0.909869460
0.027940230 0.872660580 0.613611640
0.703384370 0.036616130 0.577010000
0.621331390 0.635170910 0.888900730
0.191113120 0.242633350 0.226714880
0.144164900 0.709778050 0.118811780
0.266023140 0.095222540 0.944058260
0.320555530 0.242006400 0.475411810
0.083702690 0.681356660 0.695205740
0.218172240 0.737333160 0.855385920
0.178155190 0.922752430 0.574327050
0.602902230 0.562307420 0.188227480
0.603001070 0.073329820 0.090339430
0.451206970 0.892873870 0.372109740
0.762380670 0.057327760 0.950786370
0.809819630 0.528038130 0.385933770
0.764066550 0.520360330 0.762449500
0.809080290 0.714437780 0.663506870
0.062948040 0.203777370 0.954231450
0.061257860 0.510338290 0.665696340
0.518804290 0.229561480 0.358760190
0.253424070 0.443089360 0.109889980
0.461041560 0.892682720 0.100290900
0.576302410 0.963590500 0.223081940
0.223618020 0.397125820 0.549960430
0.046716480 0.317150600 0.615945550
0.410033100 0.368421200 0.707673570
0.349085530 0.607109960 0.769353530
0.184335350 0.108054280 0.649837150
0.645571720 0.250670630 0.840318290
0.500741070 0.431887880 0.265104790
0.928879330 0.016125740 0.893141320
0.675265570 0.516587560 0.982659750
0.417247470 0.305647200 0.136938980
0.761020180 0.297438730 0.406098840
0.613646010 0.471046720 0.645797140
0.649370430 0.664412820 0.586012220
0.802747460 0.895136210 0.914597830
0.767546440 0.184227640 0.145408240
0.239849890 0.919802590 0.966866780
0.220470840 0.371544010 0.749054350
0.409869260 0.055883040 0.320654460
0.138024280 0.080102770 0.447989670
0.224003920 0.731781390 0.380652480
0.064388320 0.625888830 0.447935900
0.242820300 0.898486550 0.749161840
0.563976620 0.939950310 0.524849970
0.648080860 0.743651950 0.771370340
0.507856140 0.095719680 0.662434100
0.933474930 0.548191350 0.106631760
0.906751070 0.896448790 0.486700930
0.951961060 0.277804150 0.471663930
0.147816960 0.219885770 0.786373460
0.734861360 0.842257230 0.523555950
0.781944430 0.002576070 0.720048980
0.332217000 0.075782200 0.748388640
0.535194920 0.244153590 0.972880790
0.866865930 0.226153430 0.993644370
0.779429350 0.486383080 0.202489180
0.840129760 0.953007050 0.105963710
0.928475160 0.201117770 0.778734080
0.629892950 0.085358710 0.385340240
0.457829050 0.113451250 0.490138420
0.861736650 0.871564500 0.125858120
0.914317790 0.767896010 0.832226190
0.658060960 0.833904680 0.049282790
0.087507740 0.894891010 0.381957090
0.848833280 0.084182340 0.353808780
0.609870940 0.264929910 0.619157190
0.466798930 0.235201520 0.154834290
0.272369170 0.694162280 0.633528890
0.212157070 0.299472820 0.208732900
0.166820800 0.747999620 0.163444460
0.237296890 0.135253500 0.983413140
0.157920350 0.255340490 0.279001330
0.194862770 0.692999530 0.085001280
0.272724080 0.123911950 0.888700100
0.283847650 0.506842070 0.313170230
0.141874100 0.558331970 0.055609870
0.047796540 0.442663300 0.399706550
0.133345970 0.498162420 0.454705470
0.897282390 0.670037110 0.520349080
0.048394010 0.820175440 0.576300400
0.250627910 0.594068280 0.961532030
0.441719180 0.705863450 0.968891930
0.644522880 0.797735460 0.258445770
0.525240310 0.897009760 0.856762590
0.718283810 0.694036680 0.199684540
0.414391960 0.663455620 0.547118190
0.408287550 0.844423380 0.771279740
0.543770020 0.723062950 0.173938470
0.717445930 0.092150320 0.556018750
0.773255740 0.286537710 0.825929060
0.854363710 0.369540400 0.348337350
0.926709890 0.552894550 0.761238280
0.747121280 0.404243840 0.000197420
0.524733830 0.630511370 0.055848970
0.277314770 0.197014980 0.470016440
0.376613130 0.215921980 0.482694560
0.309090170 0.273688080 0.528207840
0.113543240 0.726681260 0.726479100
0.094626780 0.691377450 0.633965240
0.022072440 0.690878380 0.703013500
0.211056340 0.675879320 0.867428360
0.236896190 0.742643500 0.795894400
0.263808060 0.760023230 0.892028880
0.176245160 0.936197090 0.513072150
0.228530870 0.951550340 0.597978130
0.187370690 0.860696640 0.578555930
0.615988840 0.502284940 0.175735530
0.540865820 0.570421080 0.183525720
0.631135440 0.596177260 0.143926280
0.578843410 0.042161410 0.041517500
0.606474890 0.134119080 0.075771670
0.661984870 0.053200840 0.098598670
0.450256900 0.875158780 0.312049400
0.398253730 0.923954360 0.384124370
0.499902410 0.930756400 0.381411410
0.764888500 0.097232410 0.999077410
0.762287470 0.091132270 0.897746870
0.707357620 0.027013450 0.953472190
0.800484050 0.581416790 0.417786050
0.763539280 0.488767560 0.401988210
0.864890610 0.504063600 0.403665410
0.786744870 0.572403500 0.789337800
0.701538110 0.523824640 0.762067060
0.780551510 0.471766610 0.798978710
0.868905110 0.717879660 0.644166430
0.787321220 0.772878560 0.670276630
0.808687670 0.686560270 0.719714690
0.031932120 0.217860990 0.901759200
0.104312300 0.158863640 0.941042000
0.021925670 0.179341650 0.994974580
0.085000920 0.511223160 0.607447710
0.069275150 0.453014370 0.689763570
0.999610910 0.520542730 0.659659920
0.523791560 0.281808820 0.324531720
0.459482930 0.210575290 0.354445540
0.530696930 0.245218520 0.418391970
0.223654410 0.407808750 0.067586640
0.299253800 0.409210770 0.136211940
0.211770830 0.458065940 0.154225470
0.509982940 0.909515650 0.064880780
0.481103700 0.860522380 0.149990170
0.426490100 0.853492430 0.064942930
0.630902670 0.974285200 0.252606240
0.586840720 0.919308630 0.180312040
0.537273890 0.940467880 0.265926000
0.237471520 0.346665770 0.584398070
0.276535230 0.429322320 0.540208200
0.186192340 0.433948430 0.584434380
0.103102170 0.311551290 0.642828940
0.034425080 0.378103490 0.608433990
0.003639290 0.294404880 0.655286260
0.372070340 0.413264780 0.685985030
0.455457380 0.359979270 0.664868920
0.378957370 0.314246270 0.710976390
0.062380550 0.732261610 0.844923550
0.570463660 0.052149550 0.913233890
0.865149940 0.311549000 0.578333390
0.891510600 0.513905060 0.673079390
0.876951530 0.672482400 0.995315070
0.472008220 0.333332690 0.515842070
0.405399800 0.630806070 0.755336040
0.323742770 0.644143770 0.813215250
0.357694460 0.550129070 0.794430240
0.182635520 0.059894610 0.610138210
0.149775640 0.092327340 0.699468980
0.156865110 0.156376920 0.620803740
0.677204490 0.201017080 0.862500820
0.655449940 0.253732380 0.778603350
0.667822340 0.302406420 0.868415380
0.524822090 0.425566530 0.207668000
0.462802200 0.383157350 0.276099850
0.464208400 0.482973590 0.266539090
0.912986090 0.026318850 0.833240180
0.955918860 0.067981390 0.916028080
0.971980180 0.970327340 0.893861570
0.678244640 0.495751190 0.041864730
0.646596770 0.473661070 0.946797470
0.733604420 0.524957100 0.960694070
0.453240160 0.356167070 0.128759320
0.383480530 0.298720810 0.084648310
0.377796130 0.317490820 0.184216910
0.769990880 0.354744520 0.430547590
0.733624120 0.262052670 0.450857130
0.816909500 0.270343900 0.396352880
0.646390670 0.510602390 0.609947150
0.653670500 0.434224140 0.676689500
0.580988010 0.434004110 0.606874770
0.628594290 0.626516070 0.540327720
0.623265430 0.646295080 0.639884140
0.628254280 0.722007610 0.572946070
0.810629690 0.893732760 0.852230900
0.831769190 0.844858670 0.938173040
0.741127750 0.891336150 0.925340090
0.735967810 0.156255880 0.191902800
0.725996270 0.201170920 0.101435040
0.807695010 0.142900950 0.120663750
0.253251710 0.922925040 0.027919750
0.198719480 0.873332410 0.960218280
0.292497790 0.905369460 0.935733200
0.187506430 0.384235020 0.697411150
0.271709270 0.407320410 0.748178600
0.184373530 0.390074590 0.797472990
0.422138290 0.113315040 0.299396410
0.450543250 0.043339790 0.366096850
0.420455050 0.015186040 0.274905250
0.144528150 0.024835220 0.419538200
0.190159780 0.091698860 0.480445800
0.132891230 0.124217860 0.403515280
0.211974240 0.776477570 0.423092870
0.175317030 0.728117440 0.341260430
0.227418740 0.677255280 0.411712470
0.104300870 0.604766420 0.492168140
0.022317320 0.580996830 0.435128210
0.096837680 0.637735500 0.395659570
0.233824140 0.848305140 0.712600550
0.272429190 0.941089360 0.714231790
0.280645800 0.881593290 0.796160720
0.602768280 0.899862350 0.553558260
0.570285720 0.929540570 0.463563430
0.587827440 0.996322230 0.538380660
0.650237350 0.790825950 0.812937540
0.706357890 0.722906400 0.762463890
0.626782470 0.766933640 0.717050640
0.540001350 0.101905860 0.609169920
0.447589550 0.107882070 0.652159830
0.530274870 0.138665780 0.702231660
0.901822770 0.495165530 0.096112440
0.895830160 0.596569240 0.093293050
0.982498110 0.548965200 0.067739560
0.906166050 0.869132850 0.543176140
0.957667070 0.932908450 0.487191640
0.857035140 0.934555010 0.481698280
0.960207910 0.262047570 0.411808660
0.908378320 0.240040850 0.496328540
0.932522570 0.337301070 0.474252700
0.115025580 0.257339920 0.824403340
0.113781430 0.212967330 0.734189280
0.153318850 0.163314100 0.812827000
0.719823850 0.895657200 0.494250980
0.686380930 0.825875760 0.559830520
0.783076460 0.855334260 0.561360940
0.834947170 0.029510730 0.699598580
0.777763900 0.010805970 0.782134790
0.786401670 0.940873270 0.708653500
0.289424580 0.058855240 0.790956770
0.360712410 0.023565380 0.728778320
0.374908440 0.112705360 0.775740280
0.562323550 0.192539230 0.996017270
0.564238080 0.294508140 0.996493670
0.475448150 0.245046240 0.991579510
0.812716930 0.198424350 0.978993310
0.901995090 0.224874630 0.942019400
0.895711810 0.192308310 0.037940070
0.765782400 0.522919680 0.153045920
0.824178870 0.446257900 0.185945660
0.728956470 0.451917970 0.216315400
0.965025740 0.031219260 0.062669600
0.853844810 0.991726640 0.153799720
0.778031770 0.957818920 0.095113420
0.882345230 0.174106330 0.745531530
0.980314670 0.198934390 0.743433500
0.938123870 0.165828760 0.829592980
0.681138470 0.060405720 0.358623750
0.648629090 0.109557950 0.440470230
0.589271980 0.038941210 0.396269020
0.470641230 0.159996540 0.529976150
0.508268010 0.076451310 0.487415450
0.450128950 0.138600960 0.433840450
0.848090090 0.832106030 0.078983840
0.923065080 0.867223000 0.137842110
0.830828990 0.852599950 0.177150590
0.931165130 0.820522190 0.802355590
0.939821250 0.718744640 0.802811640
0.851645900 0.762047470 0.830438140
0.651054030 0.880994200 0.090145070
0.716443360 0.837149290 0.026690790
0.617922890 0.841579460 0.001536490
0.094722420 0.832842320 0.376794500
0.073627480 0.905725240 0.442057130
0.142220120 0.922316160 0.368416300
0.829120480 0.026823840 0.370274270
0.820820980 0.125618790 0.391823220
0.830838520 0.095300230 0.294708540
0.563732970 0.230987760 0.593578940
0.589159510 0.288105740 0.673844450
0.620704670 0.313649680 0.580888570
0.485138480 0.236143390 0.214521200
0.505382360 0.464800930 0.015455530
0.518439560 0.234326970 0.119366320
0.236281400 0.733829070 0.666031070
0.327788130 0.722738990 0.624779220
0.245047280 0.686652180 0.577454590
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
----------------------------------------------------------------------------------------
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)
0.057142857 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.057142857 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.057142857 0.000000000 0.000000000 1.000000000
Length of vectors
0.057142857 0.057142857 0.057142857
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= 976
number of dos NEDOS = 301 number of ions NIONS = 477
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4747
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 70 116 67 224
NGX,Y,Z is equivalent to a cutoff of 8.55, 8.55, 8.55 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.10, 17.10, 17.10 a.u.
SYSTEM = Relax positiion only, LKD ssNMR * Si70C6
POSCAR = Relax positiion only, LKD ssNMR * Si70C6
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.54 28.54 28.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 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 = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.700E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1468.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.26E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.24 75.82
Fermi-wavevector in a.u.,A,eV,Ry = 1.063193 2.009144 15.379747 1.130379
Thomas-Fermi vector in A = 2.198670
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 242
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5359.38
direct lattice vectors reciprocal lattice vectors
17.500000000 0.000000000 0.000000000 0.057142857 0.000000000 0.000000000
0.000000000 17.500000000 0.000000000 0.000000000 0.057142857 0.000000000
0.000000000 0.000000000 17.500000000 0.000000000 0.000000000 0.057142857
length of vectors
17.500000000 17.500000000 17.500000000 0.057142857 0.057142857 0.057142857
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.09565933 0.05717699 0.07723546
0.30962484 0.04795684 0.35398899
0.11943621 0.21567276 0.15191083
0.27807205 0.19357731 0.26265963
0.05274386 0.08736909 0.50958766
0.19684147 0.01122488 0.93525058
0.04334998 0.26635853 0.52316158
0.23872467 0.26779261 0.76212715
0.10571444 0.29006553 0.99601552
0.31914226 0.30656566 0.39273048
0.11943800 0.61798561 0.16682048
0.28908875 0.60174397 0.22500630
0.17567226 0.37193523 0.45911374
0.27757376 0.31013854 0.92492622
0.10982918 0.58355857 0.72524400
0.28516586 0.60131018 0.68467043
0.08457401 0.77085677 0.05572139
0.31438746 0.74773632 0.32950655
0.11270011 0.90893254 0.16898593
0.27624744 0.90764555 0.24996032
0.01468195 0.71193006 0.48916288
0.12318539 0.78105332 0.87522946
0.08337406 0.94472705 0.62078718
0.14986487 0.93455288 0.78519929
0.36076397 0.07664339 0.98588179
0.59299468 0.16227190 0.32284248
0.40498810 0.15185606 0.13623013
0.70422306 0.30026784 0.31712991
0.37127918 0.06032752 0.52039380
0.50251025 0.06994276 0.86598488
0.28471605 0.12851533 0.66951092
0.54377520 0.24240766 0.86748250
0.39921974 0.43260864 0.95739077
0.57550518 0.43473154 0.34005292
0.29496770 0.53011677 0.06669455
0.63957984 0.58783844 0.28487615
0.45235145 0.39924624 0.46677619
0.45880032 0.39385078 0.79767473
0.40962018 0.53876489 0.58207930
0.54335182 0.51848181 0.70830379
0.46443710 0.78376371 0.87056379
0.60287097 0.74092387 0.36329003
0.39685656 0.97221734 0.12312766
0.55039614 0.05609149 0.18019426
0.45205623 0.80653338 0.43204187
0.58439236 0.66898766 0.80973690
0.46947882 0.91735401 0.56545048
0.52942266 0.00164683 0.70422198
0.84426421 0.98676161 0.95093482
0.95414585 0.08825642 0.36273511
0.81745314 0.26883909 0.18615795
0.97953737 0.23430949 0.25970824
0.70084518 0.20816463 0.62648827
0.82465328 0.33418079 0.64779326
0.89900194 0.30072467 0.79970722
0.84720999 0.32502338 0.02609544
0.96940335 0.40469936 0.30411447
0.80703183 0.55164761 0.28234753
0.96422071 0.55382544 0.20769155
0.80656701 0.50595391 0.66571033
0.97960191 0.39581515 0.93009939
0.75576053 0.65851140 0.58998310
0.00525861 0.56579559 0.86501671
0.62302976 0.60859786 0.97793526
0.90983667 0.82706780 0.40668815
0.64572265 0.73977324 0.09482664
0.01171573 0.92469541 0.31479956
0.75864636 0.76396673 0.45619953
0.95187614 0.70181987 0.96953127
0.69819762 0.04394084 0.66969100
0.12792569 0.99494023 0.13826184
0.26081687 0.12151378 0.32035346
0.13717352 0.13751720 0.10346535
0.32872425 0.25869100 0.31067825
0.33008915 0.15749000 0.19086237
0.97673824 0.08264969 0.45354495
0.04783266 0.02462684 0.57909717
0.05642737 0.17537174 0.54389416
0.29497920 0.27073633 0.84558361
0.28856912 0.22207306 0.69701542
0.12495699 0.03369947 0.99178214
0.00403375 0.06933490 0.07896301
0.12021308 0.28556359 0.08756669
0.31714016 0.52610256 0.27314560
0.11346998 0.54909607 0.10304636
0.32644761 0.67914891 0.26419014
0.32327358 0.58811429 0.13640772
0.19541347 0.60483371 0.22381508
0.23574664 0.34936337 0.38979864
0.99268795 0.43523307 0.38838756
0.11447608 0.30211029 0.46910390
0.13578112 0.45138367 0.42454084
0.32397191 0.54058396 0.62067204
0.20278260 0.56712790 0.71537423
0.19602637 0.30476348 0.96057195
0.05977764 0.36592635 0.96976154
0.31542238 0.82881723 0.27973297
0.08810650 0.85525944 0.09709779
0.26872413 0.96927218 0.32052986
0.33388834 0.94932411 0.18664544
0.19481419 0.88562639 0.21046848
0.97016900 0.75671882 0.41727199
0.94631311 0.67738839 0.54615439
0.11032100 0.86656037 0.83754939
0.07183994 0.76659539 0.53490245
0.16590159 0.00685874 0.84605065
0.09646425 0.96499177 0.71497980
0.11872868 0.78278946 0.96960733
0.99737873 0.73687640 0.04392501
0.35748333 0.00433120 0.04610012
0.66533949 0.21653610 0.30004517
0.38424716 0.14815409 0.04485286
0.63676301 0.36523588 0.32561747
0.75565098 0.31490184 0.23992913
0.31123047 0.04779940 0.44801694
0.39623688 0.97455247 0.54961397
0.50680068 0.15913716 0.83632529
0.33045928 0.11001571 0.58872469
0.49481815 0.31523465 0.83295446
0.42688375 0.06099927 0.92186309
0.48312634 0.41760293 0.99520003
0.62562737 0.51425133 0.34182187
0.36108622 0.50468643 0.00204872
0.58970863 0.65946247 0.31929305
0.73064448 0.61376932 0.27768054
0.23372402 0.57827274 0.01202603
0.53029887 0.42689228 0.42287668
0.38723445 0.37171471 0.40347590
0.52258444 0.45950458 0.77942039
0.41829568 0.46562154 0.52395111
0.57016432 0.59851357 0.74948445
0.46885824 0.53535368 0.65418656
0.40185666 0.43421484 0.86436037
0.34108078 0.35520625 0.97113157
0.42706815 0.75692459 0.95239423
0.60491244 0.80781590 0.29689873
0.52972908 0.85003017 0.88654787
0.55984107 0.12467656 0.24100515
0.69980923 0.73939632 0.17181377
0.44867585 0.05851796 0.15266856
0.53243124 0.75919808 0.42170168
0.38260216 0.75287230 0.39574549
0.42599876 0.61288043 0.52748501
0.44414575 0.83278450 0.52497962
0.50060643 0.00524729 0.79664727
0.62249147 0.99335103 0.70273381
0.48517420 0.92688181 0.66114142
0.50141788 0.70843099 0.82941522
0.39465213 0.81892191 0.81877333
0.55453310 0.72307543 0.11931328
0.98941080 0.16891454 0.32592982
0.00818336 0.31983460 0.28611015
0.03384408 0.20986360 0.18771473
0.88970663 0.23585284 0.23611581
0.72939040 0.17615290 0.54650665
0.68907251 0.13657322 0.69073040
0.76109594 0.27019047 0.67149087
0.96332534 0.34585768 0.85242036
0.81940900 0.30707707 0.84930388
0.88742699 0.34514151 0.71791086
0.88160957 0.98040755 0.04000351
0.85197948 0.32696289 0.12058354
0.98938876 0.46718035 0.23764211
0.04051184 0.61047649 0.21723043
0.89215892 0.58828851 0.25921151
0.87644220 0.39487613 0.30409031
0.78766492 0.41942553 0.63369247
0.99535012 0.48384793 0.90831921
0.77818807 0.56721557 0.60079011
0.00169375 0.63167287 0.93093171
0.08596121 0.56731493 0.81733321
0.93204463 0.58201328 0.80853650
0.91048130 0.38660938 0.99191883
0.75979042 0.35022275 0.00184509
0.53349463 0.59941889 0.00979924
0.93290526 0.87508818 0.32818387
0.66638147 0.67259486 0.03202049
0.99379576 0.01686601 0.31612208
0.04240672 0.90481093 0.22823395
0.82361154 0.78931222 0.39411688
0.68197394 0.73726015 0.41008195
0.78811754 0.68786666 0.50484696
0.94004313 0.77315886 0.90986946
0.02794023 0.87266058 0.61361164
0.70338437 0.03661613 0.57701000
0.62133139 0.63517091 0.88890073
0.19111312 0.24263335 0.22671488
0.14416490 0.70977805 0.11881178
0.26602314 0.09522254 0.94405826
0.32055553 0.24200640 0.47541181
0.08370269 0.68135666 0.69520574
0.21817224 0.73733316 0.85538592
0.17815519 0.92275243 0.57432705
0.60290223 0.56230742 0.18822748
0.60300107 0.07332982 0.09033943
0.45120697 0.89287387 0.37210974
0.76238067 0.05732776 0.95078637
0.80981963 0.52803813 0.38593377
0.76406655 0.52036033 0.76244950
0.80908029 0.71443778 0.66350687
0.06294804 0.20377737 0.95423145
0.06125786 0.51033829 0.66569634
0.51880429 0.22956148 0.35876019
0.25342407 0.44308936 0.10988998
0.46104156 0.89268272 0.10029090
0.57630241 0.96359050 0.22308194
0.22361802 0.39712582 0.54996043
0.04671648 0.31715060 0.61594555
0.41003310 0.36842120 0.70767357
0.34908553 0.60710996 0.76935353
0.18433535 0.10805428 0.64983715
0.64557172 0.25067063 0.84031829
0.50074107 0.43188788 0.26510479
0.92887933 0.01612574 0.89314132
0.67526557 0.51658756 0.98265975
0.41724747 0.30564720 0.13693898
0.76102018 0.29743873 0.40609884
0.61364601 0.47104672 0.64579714
0.64937043 0.66441282 0.58601222
0.80274746 0.89513621 0.91459783
0.76754644 0.18422764 0.14540824
0.23984989 0.91980259 0.96686678
0.22047084 0.37154401 0.74905435
0.40986926 0.05588304 0.32065446
0.13802428 0.08010277 0.44798967
0.22400392 0.73178139 0.38065248
0.06438832 0.62588883 0.44793590
0.24282030 0.89848655 0.74916184
0.56397662 0.93995031 0.52484997
0.64808086 0.74365195 0.77137034
0.50785614 0.09571968 0.66243410
0.93347493 0.54819135 0.10663176
0.90675107 0.89644879 0.48670093
0.95196106 0.27780415 0.47166393
0.14781696 0.21988577 0.78637346
0.73486136 0.84225723 0.52355595
0.78194443 0.00257607 0.72004898
0.33221700 0.07578220 0.74838864
0.53519492 0.24415359 0.97288079
0.86686593 0.22615343 0.99364437
0.77942935 0.48638308 0.20248918
0.84012976 0.95300705 0.10596371
0.92847516 0.20111777 0.77873408
0.62989295 0.08535871 0.38534024
0.45782905 0.11345125 0.49013842
0.86173665 0.87156450 0.12585812
0.91431779 0.76789601 0.83222619
0.65806096 0.83390468 0.04928279
0.08750774 0.89489101 0.38195709
0.84883328 0.08418234 0.35380878
0.60987094 0.26492991 0.61915719
0.46679893 0.23520152 0.15483429
0.27236917 0.69416228 0.63352889
0.21215707 0.29947282 0.20873290
0.16682080 0.74799962 0.16344446
0.23729689 0.13525350 0.98341314
0.15792035 0.25534049 0.27900133
0.19486277 0.69299953 0.08500128
0.27272408 0.12391195 0.88870010
0.28384765 0.50684207 0.31317023
0.14187410 0.55833197 0.05560987
0.04779654 0.44266330 0.39970655
0.13334597 0.49816242 0.45470547
0.89728239 0.67003711 0.52034908
0.04839401 0.82017544 0.57630040
0.25062791 0.59406828 0.96153203
0.44171918 0.70586345 0.96889193
0.64452288 0.79773546 0.25844577
0.52524031 0.89700976 0.85676259
0.71828381 0.69403668 0.19968454
0.41439196 0.66345562 0.54711819
0.40828755 0.84442338 0.77127974
0.54377002 0.72306295 0.17393847
0.71744593 0.09215032 0.55601875
0.77325574 0.28653771 0.82592906
0.85436371 0.36954040 0.34833735
0.92670989 0.55289455 0.76123828
0.74712128 0.40424384 0.00019742
0.52473383 0.63051137 0.05584897
0.27731477 0.19701498 0.47001644
0.37661313 0.21592198 0.48269456
0.30909017 0.27368808 0.52820784
0.11354324 0.72668126 0.72647910
0.09462678 0.69137745 0.63396524
0.02207244 0.69087838 0.70301350
0.21105634 0.67587932 0.86742836
0.23689619 0.74264350 0.79589440
0.26380806 0.76002323 0.89202888
0.17624516 0.93619709 0.51307215
0.22853087 0.95155034 0.59797813
0.18737069 0.86069664 0.57855593
0.61598884 0.50228494 0.17573553
0.54086582 0.57042108 0.18352572
0.63113544 0.59617726 0.14392628
0.57884341 0.04216141 0.04151750
0.60647489 0.13411908 0.07577167
0.66198487 0.05320084 0.09859867
0.45025690 0.87515878 0.31204940
0.39825373 0.92395436 0.38412437
0.49990241 0.93075640 0.38141141
0.76488850 0.09723241 0.99907741
0.76228747 0.09113227 0.89774687
0.70735762 0.02701345 0.95347219
0.80048405 0.58141679 0.41778605
0.76353928 0.48876756 0.40198821
0.86489061 0.50406360 0.40366541
0.78674487 0.57240350 0.78933780
0.70153811 0.52382464 0.76206706
0.78055151 0.47176661 0.79897871
0.86890511 0.71787966 0.64416643
0.78732122 0.77287856 0.67027663
0.80868767 0.68656027 0.71971469
0.03193212 0.21786099 0.90175920
0.10431230 0.15886364 0.94104200
0.02192567 0.17934165 0.99497458
0.08500092 0.51122316 0.60744771
0.06927515 0.45301437 0.68976357
0.99961091 0.52054273 0.65965992
0.52379156 0.28180882 0.32453172
0.45948293 0.21057529 0.35444554
0.53069693 0.24521852 0.41839197
0.22365441 0.40780875 0.06758664
0.29925380 0.40921077 0.13621194
0.21177083 0.45806594 0.15422547
0.50998294 0.90951565 0.06488078
0.48110370 0.86052238 0.14999017
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position of ions in cartesian coordinates (Angst):
1.67403827 1.00059733 1.35162055
5.41843470 0.83924470 6.19480732
2.09013368 3.77427330 2.65843952
4.86626087 3.38760293 4.59654353
0.92301755 1.52895908 8.91778405
3.44472573 0.19643540 16.36688515
0.75862465 4.66127427 9.15532765
4.17768173 4.68637068 13.33722512
1.85000270 5.07614677 17.43027160
5.58498955 5.36489905 6.87278340
2.09016500 10.81474817 2.91935840
5.05905312 10.53051948 3.93761025
3.07426455 6.50886652 8.03449045
4.85754080 5.42742445 16.18620885
1.92201065 10.21227498 12.69177000
4.99040255 10.52292815 11.98173252
1.48004517 13.48999348 0.97512433
5.50178055 13.08538560 5.76636462
1.97225192 15.90631945 2.95725377
4.83433020 15.88379712 4.37430560
0.25693413 12.45877605 8.56035040
2.15574433 13.66843310 15.31651555
1.45904605 16.53272337 10.86377565
2.62263523 16.35467540 13.74098758
6.31336948 1.34125933 17.25293133
10.37740690 2.83975825 5.64974340
7.08729175 2.65748105 2.38402728
12.32390355 5.25468720 5.54977342
6.49738565 1.05573160 9.10689150
8.79392938 1.22399830 15.15473540
4.98253088 2.24901827 11.71644110
9.51606600 4.24213405 15.18094375
6.98634545 7.57065120 16.75433848
10.07134065 7.60780195 5.95092610
5.16193475 9.27704347 1.16715463
11.19264720 10.28717270 4.98533263
7.91615038 6.98680920 8.16858332
8.02900560 6.89238865 13.95930777
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2.23869957 17.41145402 2.41958220
4.56429522 2.12649115 5.60618555
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5.75267438 4.52709250 5.43686938
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17.09291920 1.44636957 7.93703663
0.83707155 0.43096970 10.13420047
0.98747898 3.06900545 9.51814780
5.16213600 4.73788577 14.79771317
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1.98572465 9.60918122 1.80331130
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3.41973572 10.58458993 3.91676390
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2.00333140 5.28693008 8.20931825
2.37616960 7.89921422 7.42946470
5.66950842 9.46021930 10.86176070
3.54869550 9.92473825 12.51904903
3.43046147 5.33336090 16.81000913
1.04610870 6.40371113 16.97082695
5.51989165 14.50430152 4.89532697
1.54186375 14.96704020 1.69921132
4.70267228 16.96226315 5.60927255
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3.40924833 15.49846182 3.68319840
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1.25719895 13.41541932 9.36079287
2.90327782 0.12002795 14.80588638
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3.27898708 15.06219120 10.12472878
10.77980470 8.78998645 3.07537177
9.46515185 9.98236890 3.21170010
11.04487020 10.43310205 2.51870990
10.12975967 0.73782467 0.72655625
10.61331058 2.34708390 1.32600423
11.58473522 0.93101470 1.72547673
7.87949575 15.31527865 5.46086450
6.96944028 16.16920130 6.72217648
8.74829217 16.28823700 6.67469967
13.38554875 1.70156717 17.48385467
13.34003072 1.59481473 15.71057022
12.37875835 0.47273537 16.68576332
14.00847088 10.17479382 7.31125587
13.36193740 8.55343230 7.03479367
15.13558568 8.82111300 7.06414468
13.76803522 10.01706125 13.81341150
12.27691693 9.16693120 13.33617355
13.65965143 8.25591568 13.98212743
15.20583943 12.56289405 11.27291252
13.77812135 13.52537480 11.72984103
14.15203422 12.01480473 12.59500708
0.55881210 3.81256732 15.78078600
1.82546525 2.78011370 16.46823500
0.38369923 3.13847887 17.41205515
1.48751610 8.94640530 10.63033493
1.21231513 7.92775147 12.07086247
17.49319093 9.10949778 11.54404860
9.16635230 4.93165435 5.67930510
8.04095128 3.68506758 6.20279695
9.28719627 4.29132410 7.32185948
3.91395218 7.13665313 1.18276620
5.23694150 7.16118848 2.38370895
3.70598952 8.01615395 2.69894573
8.92470145 15.91652388 1.13541365
8.41931475 15.05914165 2.62482798
7.46357675 14.93611753 1.13650128
11.04079672 17.04999100 4.42060920
10.26971260 16.08790103 3.15546070
9.40229308 16.45818790 4.65370500
4.15575160 6.06665098 10.22696622
4.83936653 7.51314060 9.45364350
3.25836595 7.59409753 10.22760165
1.80428797 5.45214757 11.24950645
0.60243890 6.61681108 10.64759483
0.06368758 5.15208540 11.46750955
6.51123095 7.23213365 12.00473802
7.97050415 6.29963722 11.63520610
6.63175398 5.49930972 12.44208682
1.09165963 12.81457818 14.78616212
9.98311405 0.91261713 15.98159308
15.14012395 5.45210750 10.12083432
15.60143550 8.99333855 11.77888932
15.34665177 11.76844200 17.41801372
8.26014385 5.83332207 9.02723622
7.09449650 11.03910622 13.21838070
5.66549848 11.27251597 14.23126687
6.25965305 9.62725872 13.90252920
3.19612160 1.04815568 10.67741868
2.62107370 1.61572845 12.24070715
2.74513942 2.73659610 10.86406545
11.85107858 3.51779890 15.09376435
11.47037395 4.44031665 13.62555862
11.68689095 5.29211235 15.19726915
9.18438658 7.44741427 3.63419000
8.09903850 6.70525362 4.83174738
8.12364700 8.45203783 4.66443408
15.97725657 0.46057988 14.58170315
16.72858005 1.18967432 16.03049140
17.00965315 16.98072845 15.64257747
11.86928120 8.67564583 0.73263278
11.31544348 8.28906872 16.56895572
12.83807735 9.18674925 16.81214623
7.93170280 6.23292372 2.25328810
6.71090927 5.22761417 1.48134542
6.61143228 5.55608935 3.22379593
13.47484040 6.20802910 7.53458283
12.83842210 4.58592173 7.88999978
14.29591625 4.73101825 6.93617540
11.31183673 8.93554183 10.67407512
11.43923375 7.59892245 11.84206625
10.16729017 7.59507192 10.62030847
11.00040008 10.96403123 9.45573510
10.90714503 11.31016390 11.19797245
10.99444990 12.63513317 10.02655623
14.18601957 15.64032330 14.91404075
14.55596083 14.78502673 16.41802820
12.96973562 15.59838263 16.19345157
12.87943667 2.73447790 3.35829900
12.70493473 3.52049110 1.77511320
14.13466268 2.50076662 2.11161562
4.43190493 16.15118820 0.48859563
3.47759090 15.28331718 16.80381990
5.11871132 15.84396555 16.37533100
3.28136252 6.72411285 12.20469513
4.75491223 7.12810717 13.09312550
3.22653678 6.82630532 13.95577733
7.38742007 1.98301320 5.23943717
7.88450688 0.75844632 6.40669487
7.35796338 0.26575570 4.81084188
2.52924262 0.43461635 7.34191850
3.32779615 1.60473005 8.40780150
2.32559652 2.17381255 7.06151740
3.70954920 13.58835747 7.40412522
3.06804803 12.74205520 5.97205752
3.97982795 11.85196740 7.20496822
1.82526523 10.58341235 8.61294245
0.39055310 10.16744452 7.61474368
1.69465940 11.16037125 6.92404247
4.09192245 14.84533995 12.47050962
4.76751082 16.46906380 12.49905632
4.91130150 15.42788257 13.93281260
10.54844490 15.74759112 9.68726955
9.98000010 16.26695998 8.11236003
10.28698020 17.43563902 9.42166155
11.37915362 13.83945412 14.22640695
12.36126307 12.65086200 13.34311807
10.96869323 13.42133870 12.54838620
9.45002362 1.78335255 10.66047360
7.83281713 1.88793623 11.41279703
9.27981022 2.42665115 12.28905405
15.78189848 8.66539678 1.68196770
15.67702780 10.43996170 1.63262837
17.19371693 9.60689100 1.18544230
15.85790588 15.20982487 9.50558245
16.75917372 16.32589787 8.52585370
14.99811495 16.35471267 8.42971990
16.80363843 4.58583248 7.20665155
15.89662060 4.20071487 8.68574945
16.31914498 5.90276873 8.29942225
2.01294765 4.50344860 14.42705845
1.99117503 3.72692827 12.84831240
2.68307987 2.85799675 14.22447250
12.59691737 15.67400100 8.64939215
12.01166627 14.45282580 9.79703410
13.70383805 14.96834955 9.82381645
14.61157547 0.51643777 12.24297515
13.61086825 0.18910447 13.68735883
13.76202923 16.46528222 12.40143625
5.06493015 1.02996670 13.84174348
6.31246717 0.41239415 12.75362060
6.56089770 1.97234380 13.57545490
9.84066213 3.36943653 17.43030223
9.87416640 5.15389245 17.43863922
8.32034262 4.28830920 17.35264143
14.22254628 3.47242613 17.13238292
15.78491407 3.93530603 16.48533950
15.67495668 3.36539543 0.66395122
13.40119200 9.15109440 2.67830360
14.42313022 7.80951325 3.25404905
12.75673822 7.90856447 3.78551950
16.88795045 0.54633705 1.09671800
14.94228417 17.35521620 2.69149510
13.61555597 16.76183110 1.66448485
15.44104152 3.04686078 13.04680178
17.15550672 3.48135182 13.01008625
16.41716772 2.90200330 14.51787715
11.91992323 1.05710010 6.27591562
11.35100908 1.91726413 7.70822903
10.31225965 0.68147117 6.93470785
8.23622152 2.79993945 9.27458263
8.89469018 1.33789793 8.52977038
7.87725662 2.42551680 7.59220787
14.84157657 14.56185552 1.38221720
16.15363890 15.17640250 2.41223693
14.53950733 14.92049912 3.10013532
16.29538977 14.35913832 14.04122282
16.44687188 12.57803120 14.04920370
14.90380325 13.33583072 14.53266745
11.39344552 15.41739850 1.57753872
12.53775880 14.65011257 0.46708883
10.81365058 14.72764055 0.02688857
1.65764235 14.57474060 6.59390375
1.28848090 15.85019170 7.73599978
2.48885210 16.14053280 6.44728525
14.50960840 0.46941720 6.47979973
14.36436715 2.19832882 6.85690635
14.53967410 1.66775402 5.15739945
9.86532697 4.04228580 10.38763145
10.31029143 5.04185045 11.79227787
10.86233173 5.48886940 10.16554997
8.48992340 4.13250933 3.75412100
8.84419130 8.13401628 0.27047177
9.07269230 4.10072197 2.08891060
4.13492450 12.84200872 11.65554373
5.73629228 12.64793233 10.93363635
4.28832740 12.01641315 10.10545533
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 48761
maximum and minimum number of plane-waves per node : 48761 48761
maximum number of plane-waves: 48761
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= 0 IYMIN= -28 IZMIN= -28
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 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 799496. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 384650. kBytes
fftplans : 52431. kBytes
grid : 135172. kBytes
one-center: 732. kBytes
wavefun : 196511. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =180 NGY =180 NGZ =180)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1468.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1132 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1027234E+05 (-0.6899788E+05)
number of electron 1468.0000000 magnetization
augmentation part 1468.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -35902.74708652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4021.23386303
PAW double counting = 54117.40454546 -53134.65942777
entropy T*S EENTRO = -0.07023482
eigenvalues EBANDS = -1850.86009168
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10272.34143145 eV
energy without entropy = 10272.41166626 energy(sigma->0) = 10272.36484305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1229692E+05 (-0.1188537E+05)
number of electron 1468.0000000 magnetization
augmentation part 1468.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -35902.74708652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4021.23386303
PAW double counting = 54117.40454546 -53134.65942777
entropy T*S EENTRO = 0.04427589
eigenvalues EBANDS = -14147.89693622
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2024.58090239 eV
energy without entropy = -2024.62517828 energy(sigma->0) = -2024.59566102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1148053E+04 (-0.1141316E+04)
number of electron 1468.0000000 magnetization
augmentation part 1468.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -35902.74708652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4021.23386303
PAW double counting = 54117.40454546 -53134.65942777
entropy T*S EENTRO = 0.03176395
eigenvalues EBANDS = -15295.93722149
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3172.63369959 eV
energy without entropy = -3172.66546355 energy(sigma->0) = -3172.64428758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.2743006E+02 (-0.2733333E+02)
number of electron 1468.0000000 magnetization
augmentation part 1468.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -35902.74708652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4021.23386303
PAW double counting = 54117.40454546 -53134.65942777
entropy T*S EENTRO = 0.03321013
eigenvalues EBANDS = -15323.36872423
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3200.06375616 eV
energy without entropy = -3200.09696629 energy(sigma->0) = -3200.07482620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.7714704E+00 (-0.7705252E+00)
number of electron 1468.0000088 magnetization
augmentation part 95.0670912 magnetization
Broyden mixing:
rms(total) = 0.12307E+02 rms(broyden)= 0.12300E+02
rms(prec ) = 0.13464E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -35902.74708652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4021.23386303
PAW double counting = 54117.40454546 -53134.65942777
entropy T*S EENTRO = 0.03321917
eigenvalues EBANDS = -15324.14020367
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3200.83522656 eV
energy without entropy = -3200.86844573 energy(sigma->0) = -3200.84629961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.3387042E+03 (-0.1152598E+03)
number of electron 1468.0000061 magnetization
augmentation part 76.2165211 magnetization
Broyden mixing:
rms(total) = 0.57980E+01 rms(broyden)= 0.57952E+01
rms(prec ) = 0.60165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
1.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -38935.88761302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4225.86909753
PAW double counting = 93751.63707091 -92815.52417635
entropy T*S EENTRO = 0.03970029
eigenvalues EBANDS = -12110.30495470
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2862.13101161 eV
energy without entropy = -2862.17071189 energy(sigma->0) = -2862.14424503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) : 0.1639265E+02 (-0.7103887E+01)
number of electron 1468.0000057 magnetization
augmentation part 74.7799120 magnetization
Broyden mixing:
rms(total) = 0.26826E+01 rms(broyden)= 0.26822E+01
rms(prec ) = 0.28101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
1.2343 1.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -39548.72060353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4273.54443373
PAW double counting = 134880.97399432 -133945.34403520
entropy T*S EENTRO = 0.02001287
eigenvalues EBANDS = -11528.25202939
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2845.73836346 eV
energy without entropy = -2845.75837634 energy(sigma->0) = -2845.74503442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.4242929E+01 (-0.9858499E+00)
number of electron 1468.0000062 magnetization
augmentation part 75.3978151 magnetization
Broyden mixing:
rms(total) = 0.10325E+01 rms(broyden)= 0.10324E+01
rms(prec ) = 0.11021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
2.3163 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -39836.48357233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4298.53497832
PAW double counting = 156495.18386523 -155559.49077726
entropy T*S EENTRO = 0.04498531
eigenvalues EBANDS = -11261.32477742
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2841.49543441 eV
energy without entropy = -2841.54041972 energy(sigma->0) = -2841.51042951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.7049417E+00 (-0.2327080E+00)
number of electron 1468.0000062 magnetization
augmentation part 74.9682471 magnetization
Broyden mixing:
rms(total) = 0.20959E+00 rms(broyden)= 0.20936E+00
rms(prec ) = 0.24008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
2.3279 1.3167 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.58278628
Ewald energy TEWEN = -28411.41361500
-Hartree energ DENC = -40129.79599116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4321.74646104
PAW double counting = 170547.69388209 -169613.63498002
entropy T*S EENTRO = 0.03445768
eigenvalues EBANDS = -10988.87418603
atomic energy EATOM = 70009.87069246
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2840.79049266 eV
energy without entropy = -2840.82495034 energy(sigma->0) = -2840.80197856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------