element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 09:43:41 82.463291 6.834013 BFGS: 1 09:43:41 81.462468 6.727936 BFGS: 2 09:43:42 80.474329 6.623443 BFGS: 3 09:43:42 79.498617 6.519850 BFGS: 4 09:43:42 78.535258 6.417148 BFGS: 5 09:43:43 77.586575 6.315585 BFGS: 6 09:43:43 76.655567 6.215488 BFGS: 7 09:43:43 75.741877 6.124447 BFGS: 8 09:43:43 74.845052 6.047265 BFGS: 9 09:43:43 73.963781 5.970995 BFGS: 10 09:43:43 73.096075 5.895553 BFGS: 11 09:43:43 72.241312 5.820903 BFGS: 12 09:43:44 71.399319 5.747034 BFGS: 13 09:43:44 70.569929 5.673935 BFGS: 14 09:43:44 69.752925 5.602822 BFGS: 15 09:43:44 68.947471 5.534517 BFGS: 16 09:43:44 68.152667 5.471174 BFGS: 17 09:43:44 67.366848 5.410961 BFGS: 18 09:43:44 66.589468 5.351297 BFGS: 19 09:43:44 65.820452 5.292176 BFGS: 20 09:43:45 65.059731 5.233592 BFGS: 21 09:43:45 64.307235 5.175538 BFGS: 22 09:43:45 63.562892 5.118009 BFGS: 23 09:43:45 62.826636 5.060997 BFGS: 24 09:43:45 62.098396 5.004498 BFGS: 25 09:43:45 61.378105 4.948504 BFGS: 26 09:43:45 60.665697 4.893011 BFGS: 27 09:43:45 59.961105 4.838011 BFGS: 28 09:43:45 59.264264 4.783501 BFGS: 29 09:43:45 58.575077 4.729473 BFGS: 30 09:43:46 57.893377 4.675913 BFGS: 31 09:43:46 57.219104 4.622817 BFGS: 32 09:43:46 56.552197 4.570179 BFGS: 33 09:43:46 55.892598 4.517994 BFGS: 34 09:43:46 55.240249 4.466256 BFGS: 35 09:43:46 54.595092 4.414962 BFGS: 36 09:43:46 53.957070 4.364106 BFGS: 37 09:43:46 53.326126 4.313683 BFGS: 38 09:43:46 52.702204 4.263688 BFGS: 39 09:43:46 52.085229 4.216437 BFGS: 40 09:43:46 51.475163 4.174270 BFGS: 41 09:43:46 50.872399 4.132489 BFGS: 42 09:43:47 50.276855 4.091089 BFGS: 43 09:43:47 49.688450 4.050064 BFGS: 44 09:43:47 49.107106 4.009410 BFGS: 45 09:43:47 48.532743 3.969122 BFGS: 46 09:43:47 47.965196 3.929196 BFGS: 47 09:43:47 47.403991 3.889607 BFGS: 48 09:43:47 46.849018 3.850350 BFGS: 49 09:43:47 46.300213 3.811420 BFGS: 50 09:43:48 45.757516 3.772813 BFGS: 51 09:43:48 45.220866 3.734526 BFGS: 52 09:43:48 44.690201 3.696555 BFGS: 53 09:43:48 44.165464 3.658897 BFGS: 54 09:43:48 43.646595 3.621548 BFGS: 55 09:43:49 43.133537 3.584505 BFGS: 56 09:43:49 42.626233 3.547764 BFGS: 57 09:43:49 42.124625 3.511321 BFGS: 58 09:43:49 41.628659 3.475175 BFGS: 59 09:43:50 41.138279 3.439321 BFGS: 60 09:43:50 40.653432 3.403756 BFGS: 61 09:43:50 40.174062 3.368477 BFGS: 62 09:43:50 39.700107 3.333481 BFGS: 63 09:43:50 39.231355 3.298762 BFGS: 64 09:43:51 38.767659 3.264313 BFGS: 65 09:43:51 38.308973 3.230133 BFGS: 66 09:43:51 37.855251 3.196218 BFGS: 67 09:43:51 37.406449 3.162564 BFGS: 68 09:43:51 36.962523 3.129171 BFGS: 69 09:43:51 36.523431 3.096035 BFGS: 70 09:43:52 36.089128 3.063153 BFGS: 71 09:43:52 35.659572 3.030522 BFGS: 72 09:43:52 35.234721 2.998141 BFGS: 73 09:43:52 34.814534 2.966007 BFGS: 74 09:43:52 34.398969 2.934117 BFGS: 75 09:43:52 33.987961 2.902469 BFGS: 76 09:43:52 33.581170 2.871058 BFGS: 77 09:43:52 33.178394 2.839881 BFGS: 78 09:43:52 32.779604 2.808934 BFGS: 79 09:43:52 32.384773 2.778216 BFGS: 80 09:43:52 31.993875 2.747725 BFGS: 81 09:43:53 31.606882 2.717459 BFGS: 82 09:43:53 31.223770 2.687415 BFGS: 83 09:43:53 30.844511 2.657591 BFGS: 84 09:43:53 30.469079 2.627987 BFGS: 85 09:43:53 30.097450 2.598598 BFGS: 86 09:43:53 29.729597 2.569425 BFGS: 87 09:43:53 29.365497 2.540464 BFGS: 88 09:43:54 29.005123 2.511713 BFGS: 89 09:43:54 28.648451 2.483172 BFGS: 90 09:43:54 28.295457 2.454837 BFGS: 91 09:43:54 27.946106 2.426707 BFGS: 92 09:43:54 27.600295 2.398781 BFGS: 93 09:43:54 27.257969 2.371058 BFGS: 94 09:43:54 26.919105 2.343534 BFGS: 95 09:43:55 26.583683 2.316209 BFGS: 96 09:43:55 26.251681 2.289081 BFGS: 97 09:43:55 25.923078 2.262148 BFGS: 98 09:43:55 25.597851 2.235408 BFGS: 99 09:43:55 25.275981 2.208860 BFGS: 100 09:43:55 24.957446 2.182501 BFGS: 101 09:43:55 24.642226 2.156331 BFGS: 102 09:43:55 24.330300 2.130347 BFGS: 103 09:43:55 24.021647 2.104549 BFGS: 104 09:43:55 23.716248 2.080897 BFGS: 105 09:43:55 23.414083 2.058500 BFGS: 106 09:43:55 23.115131 2.036251 BFGS: 107 09:43:56 22.819373 2.014148 BFGS: 108 09:43:56 22.526789 1.992190 BFGS: 109 09:43:56 22.237360 1.970377 BFGS: 110 09:43:56 21.951067 1.948705 BFGS: 111 09:43:56 21.667890 1.927175 BFGS: 112 09:43:56 21.387811 1.905786 BFGS: 113 09:43:56 21.110811 1.884536 BFGS: 114 09:43:56 20.836871 1.863424 BFGS: 115 09:43:56 20.565974 1.842449 BFGS: 116 09:43:56 20.298100 1.821610 BFGS: 117 09:43:56 20.033231 1.800905 BFGS: 118 09:43:57 19.771350 1.780334 BFGS: 119 09:43:57 19.512439 1.759896 BFGS: 120 09:43:57 19.256480 1.739590 BFGS: 121 09:43:57 19.003455 1.719414 BFGS: 122 09:43:57 18.753347 1.699367 BFGS: 123 09:43:57 18.506140 1.679449 BFGS: 124 09:43:57 18.261816 1.659658 BFGS: 125 09:43:57 18.020357 1.639994 BFGS: 126 09:43:58 17.781748 1.620455 BFGS: 127 09:43:58 17.545972 1.601040 BFGS: 128 09:43:58 17.313012 1.581748 BFGS: 129 09:43:58 17.082851 1.562579 BFGS: 130 09:43:58 16.855475 1.543531 BFGS: 131 09:43:58 16.630867 1.524604 BFGS: 132 09:43:58 16.409010 1.505796 BFGS: 133 09:43:58 16.189889 1.487106 BFGS: 134 09:43:58 15.973489 1.468534 BFGS: 135 09:43:58 15.759795 1.450078 BFGS: 136 09:43:58 15.548790 1.431738 BFGS: 137 09:43:58 15.340460 1.413513 BFGS: 138 09:43:58 15.134789 1.395401 BFGS: 139 09:43:58 14.931763 1.377494 BFGS: 140 09:43:58 14.731367 1.359824 BFGS: 141 09:43:58 14.533587 1.342264 BFGS: 142 09:43:58 14.338408 1.324812 BFGS: 143 09:43:59 14.145815 1.307468 BFGS: 144 09:43:59 13.955795 1.290230 BFGS: 145 09:43:59 13.768332 1.273098 BFGS: 146 09:43:59 13.583562 1.256083 BFGS: 147 09:43:59 13.401498 1.239189 BFGS: 148 09:43:59 13.222122 1.222415 BFGS: 149 09:43:59 13.045412 1.205758 BFGS: 150 09:43:59 12.871349 1.189218 BFGS: 151 09:43:59 12.699912 1.172794 BFGS: 152 09:43:59 12.531083 1.156484 BFGS: 153 09:43:59 12.364842 1.140289 BFGS: 154 09:43:59 12.201169 1.124205 BFGS: 155 09:43:59 12.040046 1.108233 BFGS: 156 09:43:59 11.881454 1.092372 BFGS: 157 09:43:59 11.725373 1.076620 BFGS: 158 09:43:59 11.571772 1.061879 BFGS: 159 09:43:59 11.420452 1.049153 BFGS: 160 09:43:59 11.271359 1.036524 BFGS: 161 09:43:59 11.124469 1.023992 BFGS: 162 09:44:00 10.979763 1.011557 BFGS: 163 09:44:00 10.837217 0.999217 BFGS: 164 09:44:00 10.696810 0.986973 BFGS: 165 09:44:00 10.558521 0.974824 BFGS: 166 09:44:00 10.422327 0.962770 BFGS: 167 09:44:00 10.288150 0.950811 BFGS: 168 09:44:00 10.155631 0.938942 BFGS: 169 09:44:00 10.024676 0.927162 BFGS: 170 09:44:00 9.895269 0.915470 BFGS: 171 09:44:00 9.767394 0.903866 BFGS: 172 09:44:00 9.641038 0.892349 BFGS: 173 09:44:00 9.516185 0.880919 BFGS: 174 09:44:00 9.392820 0.869576 BFGS: 175 09:44:00 9.270928 0.858320 BFGS: 176 09:44:00 9.150398 0.849266 BFGS: 177 09:44:00 9.030944 0.841237 BFGS: 178 09:44:00 8.912547 0.833261 BFGS: 179 09:44:00 8.795202 0.825336 BFGS: 180 09:44:00 8.678900 0.817462 BFGS: 181 09:44:00 8.563637 0.809639 BFGS: 182 09:44:00 8.449405 0.801865 BFGS: 183 09:44:00 8.336199 0.794142 BFGS: 184 09:44:00 8.224011 0.786468 BFGS: 185 09:44:00 8.112837 0.778843 BFGS: 186 09:44:00 8.002668 0.771266 BFGS: 187 09:44:00 7.893500 0.763738 BFGS: 188 09:44:00 7.785326 0.756257 BFGS: 189 09:44:00 7.678140 0.748824 BFGS: 190 09:44:00 7.571936 0.741438 BFGS: 191 09:44:00 7.466709 0.734098 BFGS: 192 09:44:00 7.362451 0.726805 BFGS: 193 09:44:00 7.259158 0.719557 BFGS: 194 09:44:00 7.156824 0.712355 BFGS: 195 09:44:00 7.055442 0.705198 BFGS: 196 09:44:00 6.955008 0.698086 BFGS: 197 09:44:01 6.855515 0.691018 BFGS: 198 09:44:01 6.756957 0.683994 BFGS: 199 09:44:01 6.659330 0.677014 BFGS: 200 09:44:01 6.562627 0.670077 BFGS: 201 09:44:01 6.466844 0.663183 BFGS: 202 09:44:01 6.371974 0.656332 BFGS: 203 09:44:01 6.278013 0.649523 BFGS: 204 09:44:01 6.184954 0.642756 BFGS: 205 09:44:01 6.092793 0.636031 BFGS: 206 09:44:01 6.001525 0.629347 BFGS: 207 09:44:01 5.911143 0.622704 BFGS: 208 09:44:01 5.821644 0.616102 BFGS: 209 09:44:01 5.733021 0.609540 BFGS: 210 09:44:01 5.645271 0.603018 BFGS: 211 09:44:01 5.558386 0.596535 BFGS: 212 09:44:01 5.472364 0.590092 BFGS: 213 09:44:01 5.387198 0.583689 BFGS: 214 09:44:02 5.302884 0.577323 BFGS: 215 09:44:02 5.219417 0.570997 BFGS: 216 09:44:02 5.136791 0.564708 BFGS: 217 09:44:02 5.055003 0.558457 BFGS: 218 09:44:02 4.974048 0.552244 BFGS: 219 09:44:02 4.893920 0.546068 BFGS: 220 09:44:02 4.814615 0.539929 BFGS: 221 09:44:02 4.736128 0.533827 BFGS: 222 09:44:02 4.658455 0.527761 BFGS: 223 09:44:02 4.581591 0.521732 BFGS: 224 09:44:02 4.505531 0.515738 BFGS: 225 09:44:02 4.430272 0.509779 BFGS: 226 09:44:02 4.355808 0.503856 BFGS: 227 09:44:02 4.282136 0.497968 BFGS: 228 09:44:02 4.209250 0.492115 BFGS: 229 09:44:02 4.137146 0.486296 BFGS: 230 09:44:02 4.065821 0.480511 BFGS: 231 09:44:02 3.995269 0.474761 BFGS: 232 09:44:02 3.925486 0.469044 BFGS: 233 09:44:02 3.856469 0.463360 BFGS: 234 09:44:02 3.788217 0.457710 BFGS: 235 09:44:03 3.720750 0.452095 BFGS: 236 09:44:03 3.654062 0.446515 BFGS: 237 09:44:03 3.588149 0.440970 BFGS: 238 09:44:03 3.523005 0.435459 BFGS: 239 09:44:03 3.458626 0.429982 BFGS: 240 09:44:03 3.395006 0.424539 BFGS: 241 09:44:03 3.332142 0.419130 BFGS: 242 09:44:03 3.270028 0.414633 BFGS: 243 09:44:03 3.208660 0.410761 BFGS: 244 09:44:03 3.148033 0.406910 BFGS: 245 09:44:03 3.088142 0.403079 BFGS: 246 09:44:03 3.028983 0.399270 BFGS: 247 09:44:03 2.970551 0.395481 BFGS: 248 09:44:03 2.912841 0.391712 BFGS: 249 09:44:03 2.855850 0.387964 BFGS: 250 09:44:03 2.799573 0.384236 BFGS: 251 09:44:03 2.744005 0.380528 BFGS: 252 09:44:03 2.689141 0.376840 BFGS: 253 09:44:03 2.634979 0.373172 BFGS: 254 09:44:03 2.581513 0.369524 BFGS: 255 09:44:03 2.528738 0.365895 BFGS: 256 09:44:03 2.476652 0.362285 BFGS: 257 09:44:04 2.425248 0.358695 BFGS: 258 09:44:04 2.374525 0.355124 BFGS: 259 09:44:04 2.324476 0.351572 BFGS: 260 09:44:04 2.275098 0.348039 BFGS: 261 09:44:04 2.226387 0.344524 BFGS: 262 09:44:04 2.178339 0.341028 BFGS: 263 09:44:04 2.130950 0.337551 BFGS: 264 09:44:04 2.084215 0.334092 BFGS: 265 09:44:04 2.038132 0.330651 BFGS: 266 09:44:04 1.992695 0.327229 BFGS: 267 09:44:04 1.947900 0.323824 BFGS: 268 09:44:04 1.903745 0.320438 BFGS: 269 09:44:04 1.860225 0.317069 BFGS: 270 09:44:04 1.817336 0.313718 BFGS: 271 09:44:04 1.775074 0.310384 BFGS: 272 09:44:05 1.733436 0.307068 BFGS: 273 09:44:05 1.692418 0.303770 BFGS: 274 09:44:05 1.652015 0.300488 BFGS: 275 09:44:05 1.612225 0.297224 BFGS: 276 09:44:05 1.573043 0.293977 BFGS: 277 09:44:05 1.534466 0.290747 BFGS: 278 09:44:05 1.496490 0.287534 BFGS: 279 09:44:05 1.459111 0.284337 BFGS: 280 09:44:05 1.422326 0.281157 BFGS: 281 09:44:05 1.386131 0.277994 BFGS: 282 09:44:05 1.350523 0.274847 BFGS: 283 09:44:05 1.315498 0.271717 BFGS: 284 09:44:06 1.281052 0.268602 BFGS: 285 09:44:06 1.247182 0.265504 BFGS: 286 09:44:06 1.213884 0.262422 BFGS: 287 09:44:06 1.181155 0.259356 BFGS: 288 09:44:06 1.148991 0.256306 BFGS: 289 09:44:06 1.117389 0.253272 BFGS: 290 09:44:06 1.086345 0.250254 BFGS: 291 09:44:06 1.055856 0.247251 BFGS: 292 09:44:07 1.025919 0.244263 BFGS: 293 09:44:07 0.996529 0.241291 BFGS: 294 09:44:07 0.967685 0.238335 BFGS: 295 09:44:07 0.939381 0.235394 BFGS: 296 09:44:07 0.911615 0.232468 BFGS: 297 09:44:07 0.884384 0.229557 BFGS: 298 09:44:08 0.857684 0.226661 BFGS: 299 09:44:08 0.831511 0.223780 BFGS: 300 09:44:08 0.805863 0.220914 BFGS: 301 09:44:08 0.780736 0.218063 BFGS: 302 09:44:08 0.756127 0.215226 BFGS: 303 09:44:08 0.732032 0.212405 BFGS: 304 09:44:08 0.708449 0.209597 BFGS: 305 09:44:08 0.685373 0.206805 BFGS: 306 09:44:08 0.662802 0.204026 BFGS: 307 09:44:08 0.640733 0.201262 BFGS: 308 09:44:09 0.619161 0.198513 BFGS: 309 09:44:09 0.598085 0.195777 BFGS: 310 09:44:09 0.577500 0.193056 BFGS: 311 09:44:09 0.557404 0.190348 BFGS: 312 09:44:09 0.537793 0.187655 BFGS: 313 09:44:09 0.518663 0.184975 BFGS: 314 09:44:09 0.500013 0.182310 BFGS: 315 09:44:09 0.481838 0.179658 BFGS: 316 09:44:09 0.464136 0.177019 BFGS: 317 09:44:09 0.446902 0.174395 BFGS: 318 09:44:09 0.430135 0.171784 BFGS: 319 09:44:09 0.413830 0.169186 BFGS: 320 09:44:09 0.397985 0.166602 BFGS: 321 09:44:09 0.382596 0.164031 BFGS: 322 09:44:09 0.367660 0.161474 BFGS: 323 09:44:10 0.353174 0.158929 BFGS: 324 09:44:10 0.339135 0.156398 BFGS: 325 09:44:10 0.325539 0.153880 BFGS: 326 09:44:10 0.312383 0.151375 BFGS: 327 09:44:10 0.299664 0.148883 BFGS: 328 09:44:10 0.287380 0.146403 BFGS: 329 09:44:10 0.275525 0.143937 BFGS: 330 09:44:10 0.264098 0.141483 BFGS: 331 09:44:10 0.253095 0.139042 BFGS: 332 09:44:10 0.242512 0.136614 BFGS: 333 09:44:10 0.232336 0.134198 BFGS: 334 09:44:10 0.222550 0.131795 BFGS: 335 09:44:11 0.213148 0.129403 BFGS: 336 09:44:11 0.204128 0.127024 BFGS: 337 09:44:11 0.195487 0.124657 BFGS: 338 09:44:11 0.187221 0.122301 BFGS: 339 09:44:11 0.179327 0.119958 BFGS: 340 09:44:11 0.171797 0.117626 BFGS: 341 09:44:11 0.164566 0.115306 BFGS: 342 09:44:11 0.157613 0.112997 BFGS: 343 09:44:11 0.150935 0.110699 BFGS: 344 09:44:11 0.144507 0.108411 BFGS: 345 09:44:11 0.138304 0.106135 BFGS: 346 09:44:11 0.132321 0.103869 BFGS: 347 09:44:11 0.126556 0.101614 BFGS: 348 09:44:11 0.121007 0.099369 BFGS: 349 09:44:11 0.115669 0.097134 BFGS: 350 09:44:11 0.110541 0.094910 BFGS: 351 09:44:11 0.105619 0.092696 BFGS: 352 09:44:11 0.100892 0.090492 BFGS: 353 09:44:11 0.096305 0.088299 BFGS: 354 09:44:12 0.091845 0.086116 BFGS: 355 09:44:12 0.087511 0.083943 BFGS: 356 09:44:12 0.083303 0.081780 BFGS: 357 09:44:12 0.079218 0.079628 BFGS: 358 09:44:12 0.075257 0.077485 BFGS: 359 09:44:12 0.071410 0.075353 BFGS: 360 09:44:12 0.067669 0.073231 BFGS: 361 09:44:12 0.064034 0.071119 BFGS: 362 09:44:12 0.060506 0.069017 BFGS: 363 09:44:12 0.057082 0.066925 BFGS: 364 09:44:12 0.053764 0.064843 BFGS: 365 09:44:12 0.050549 0.062771 BFGS: 366 09:44:12 0.047439 0.060709 BFGS: 367 09:44:12 0.044431 0.058657 BFGS: 368 09:44:12 0.041527 0.056614 BFGS: 369 09:44:12 0.038725 0.054581 BFGS: 370 09:44:12 0.036025 0.052558 BFGS: 371 09:44:12 0.033427 0.050544 BFGS: 372 09:44:12 0.030929 0.048540 BFGS: 373 09:44:12 0.028532 0.046545 BFGS: 374 09:44:12 0.026236 0.044559 BFGS: 375 09:44:12 0.024038 0.042583 BFGS: 376 09:44:12 0.021941 0.040617 BFGS: 377 09:44:12 0.019941 0.038659 BFGS: 378 09:44:12 0.018040 0.036711 BFGS: 379 09:44:12 0.016237 0.034771 BFGS: 380 09:44:12 0.014532 0.032841 BFGS: 381 09:44:12 0.012923 0.030920 BFGS: 382 09:44:13 0.011411 0.029008 BFGS: 383 09:44:13 0.009995 0.027105 BFGS: 384 09:44:13 0.008675 0.025210 BFGS: 385 09:44:13 0.007450 0.023325 BFGS: 386 09:44:13 0.006320 0.021448 BFGS: 387 09:44:13 0.005285 0.019580 BFGS: 388 09:44:13 0.004343 0.017721 BFGS: 389 09:44:13 0.003495 0.015870 BFGS: 390 09:44:13 0.002740 0.014028 BFGS: 391 09:44:13 0.002078 0.012194 BFGS: 392 09:44:13 0.001508 0.010369 BFGS: 393 09:44:13 0.001030 0.008553 BFGS: 394 09:44:13 0.000644 0.006744 BFGS: 395 09:44:13 0.000349 0.004944 BFGS: 396 09:44:13 0.000144 0.003153 BFGS: 397 09:44:13 0.000030 0.001369 BFGS: 398 09:44:13 0.000002 0.000247 BFGS: 399 09:44:14 0.000000 0.000098 BFGS: 400 09:44:14 0.000000 0.000000 BFGS: 401 09:44:14 0.000000 0.000000 Minimization converged after 401 steps. Maximum force component: 7.839680908463805e-13 eV/Angstrom Maximum stress component: 2.0739647325117874e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.43234539e-01 0.00000000e+00] [0.00000000e+00 7.56765461e-01 0.00000000e+00] [0.00000000e+00 7.43234539e-01 5.00000000e-01] [0.00000000e+00 2.56765461e-01 5.00000000e-01] [5.00000000e-01 2.43234539e-01 5.00000000e-01] [5.00000000e-01 7.56765461e-01 5.00000000e-01] [5.00000000e-01 7.43234539e-01 0.00000000e+00] [5.00000000e-01 2.56765461e-01 0.00000000e+00] [2.57251023e-01 1.00000000e+00 1.30479873e-36] [7.42748977e-01 1.00000000e+00 1.67507946e-37] [2.57251023e-01 5.00000000e-01 5.00000000e-01] [7.42748977e-01 5.00000000e-01 5.00000000e-01] [7.57251023e-01 1.00000000e+00 5.00000000e-01] [2.42748977e-01 1.00000000e+00 5.00000000e-01] [7.57251023e-01 5.00000000e-01 0.00000000e+00] [2.42748977e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[11.842911272858354, 1.813252318916381e-52, -2.112266160012937e-37], [5.581792212224638e-53, 20.432973770318252, -1.4694703467241248e-14], [4.762303036148439e-38, -7.80344993773369e-15, 10.994635629190032]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50] [ 7.83968091e-13 1.20032307e-65 -1.39826199e-50] [-7.83968091e-13 -1.20032307e-65 1.39826199e-50]] stress = [-2.02430163e-16 -7.25908826e-43 -2.07396473e-13 -1.54164358e-28 -7.73375086e-52 -5.74321171e-67] energy per atom = 6.938893903907228e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0