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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 09:43:32 412.207501 34.161046 BFGS: 1 09:43:32 407.204708 33.630797 BFGS: 2 09:43:32 402.259744 33.109548 BFGS: 3 09:43:32 397.478795 32.605195 BFGS: 4 09:43:32 392.849802 32.116468 BFGS: 5 09:43:32 388.362097 31.642240 BFGS: 6 09:43:32 384.006188 31.181506 BFGS: 7 09:43:32 379.773595 30.733366 BFGS: 8 09:43:32 375.656675 30.321859 BFGS: 9 09:43:32 371.644900 29.965979 BFGS: 10 09:43:32 367.719660 29.615574 BFGS: 11 09:43:32 363.851667 29.269010 BFGS: 12 09:43:32 360.039895 28.926198 BFGS: 13 09:43:32 356.283344 28.587051 BFGS: 14 09:43:32 352.581044 28.251485 BFGS: 15 09:43:32 348.932006 27.921884 BFGS: 16 09:43:32 345.332273 27.607695 BFGS: 17 09:43:32 341.773835 27.299324 BFGS: 18 09:43:32 338.251783 27.016837 BFGS: 19 09:43:32 334.750692 26.739336 BFGS: 20 09:43:32 331.269493 26.463596 BFGS: 21 09:43:32 327.808820 26.189616 BFGS: 22 09:43:32 324.369259 25.917394 BFGS: 23 09:43:32 320.951353 25.646927 BFGS: 24 09:43:33 317.555604 25.382893 BFGS: 25 09:43:33 314.182475 25.130035 BFGS: 26 09:43:33 310.832395 24.878318 BFGS: 27 09:43:33 307.505755 24.627770 BFGS: 28 09:43:33 304.202918 24.378415 BFGS: 29 09:43:33 300.924214 24.130278 BFGS: 30 09:43:33 297.669948 23.883383 BFGS: 31 09:43:33 294.440397 23.637748 BFGS: 32 09:43:33 291.235815 23.393394 BFGS: 33 09:43:33 288.056431 23.150338 BFGS: 34 09:43:33 284.902455 22.908594 BFGS: 35 09:43:33 281.774075 22.668178 BFGS: 36 09:43:33 278.671461 22.429102 BFGS: 37 09:43:33 275.594767 22.191375 BFGS: 38 09:43:33 272.544127 21.955008 BFGS: 39 09:43:33 269.519548 21.720008 BFGS: 40 09:43:33 266.527042 21.487077 BFGS: 41 09:43:33 263.578467 21.257400 BFGS: 42 09:43:33 260.672705 21.030878 BFGS: 43 09:43:33 257.808686 20.807418 BFGS: 44 09:43:33 254.985394 20.586931 BFGS: 45 09:43:33 252.201855 20.369331 BFGS: 46 09:43:33 249.457142 20.165694 BFGS: 47 09:43:33 246.750368 19.973345 BFGS: 48 09:43:33 244.080683 19.782820 BFGS: 49 09:43:33 241.447256 19.594080 BFGS: 50 09:43:33 238.848751 19.407041 BFGS: 51 09:43:33 236.284270 19.221658 BFGS: 52 09:43:33 233.753102 19.037902 BFGS: 53 09:43:33 231.254570 18.855745 BFGS: 54 09:43:33 228.788024 18.675161 BFGS: 55 09:43:33 226.352841 18.496125 BFGS: 56 09:43:33 223.948423 18.318612 BFGS: 57 09:43:33 221.574196 18.142598 BFGS: 58 09:43:33 219.229606 17.968061 BFGS: 59 09:43:33 216.914123 17.794979 BFGS: 60 09:43:33 214.627234 17.623330 BFGS: 61 09:43:33 212.368447 17.453095 BFGS: 62 09:43:33 210.137283 17.284253 BFGS: 63 09:43:33 207.933285 17.116785 BFGS: 64 09:43:34 205.755704 16.950673 BFGS: 65 09:43:34 203.599873 16.785685 BFGS: 66 09:43:34 201.465377 16.621805 BFGS: 67 09:43:34 199.351841 16.459022 BFGS: 68 09:43:34 197.258902 16.297322 BFGS: 69 09:43:34 195.186208 16.136694 BFGS: 70 09:43:34 193.133419 15.977124 BFGS: 71 09:43:34 191.100091 15.818601 BFGS: 72 09:43:34 189.083944 15.661040 BFGS: 73 09:43:34 187.083932 15.504395 BFGS: 74 09:43:34 185.099854 15.348658 BFGS: 75 09:43:34 183.131514 15.193820 BFGS: 76 09:43:34 181.178273 15.039873 BFGS: 77 09:43:34 179.235235 14.886639 BFGS: 78 09:43:34 177.302450 14.734120 BFGS: 79 09:43:34 175.380011 14.582320 BFGS: 80 09:43:34 173.468015 14.431241 BFGS: 81 09:43:35 171.566561 14.280886 BFGS: 82 09:43:35 169.675750 14.146212 BFGS: 83 09:43:35 167.795681 14.021005 BFGS: 84 09:43:35 165.926447 13.896073 BFGS: 85 09:43:35 164.067704 13.771412 BFGS: 86 09:43:35 162.218749 13.646994 BFGS: 87 09:43:35 160.379727 13.522827 BFGS: 88 09:43:35 158.550780 13.398920 BFGS: 89 09:43:35 156.732046 13.275279 BFGS: 90 09:43:35 154.923656 13.151912 BFGS: 91 09:43:35 153.125741 13.028826 BFGS: 92 09:43:35 151.338425 12.906028 BFGS: 93 09:43:35 149.561829 12.783525 BFGS: 94 09:43:35 147.796072 12.661323 BFGS: 95 09:43:35 146.041267 12.539430 BFGS: 96 09:43:35 144.297525 12.417852 BFGS: 97 09:43:35 142.564952 12.296595 BFGS: 98 09:43:35 140.843654 12.175665 BFGS: 99 09:43:35 139.133730 12.055069 BFGS: 100 09:43:35 137.435279 11.934811 BFGS: 101 09:43:35 135.748394 11.814897 BFGS: 102 09:43:35 134.073166 11.695333 BFGS: 103 09:43:35 132.409686 11.576124 BFGS: 104 09:43:35 130.758037 11.457275 BFGS: 105 09:43:35 129.118303 11.338790 BFGS: 106 09:43:35 127.490565 11.220676 BFGS: 107 09:43:35 125.874899 11.102935 BFGS: 108 09:43:35 124.271380 10.985573 BFGS: 109 09:43:35 122.680081 10.868593 BFGS: 110 09:43:35 121.101071 10.752000 BFGS: 111 09:43:35 119.534418 10.635797 BFGS: 112 09:43:35 117.983640 10.520246 BFGS: 113 09:43:35 116.453089 10.405676 BFGS: 114 09:43:35 114.942507 10.292074 BFGS: 115 09:43:35 113.451640 10.179427 BFGS: 116 09:43:36 111.980238 10.067724 BFGS: 117 09:43:36 110.528059 9.956951 BFGS: 118 09:43:36 109.094864 9.847097 BFGS: 119 09:43:36 107.680419 9.738152 BFGS: 120 09:43:36 106.284496 9.630102 BFGS: 121 09:43:37 104.906871 9.522938 BFGS: 122 09:43:37 103.547324 9.416647 BFGS: 123 09:43:37 102.205640 9.311221 BFGS: 124 09:43:37 100.881608 9.206647 BFGS: 125 09:43:38 99.575022 9.102915 BFGS: 126 09:43:38 98.285677 9.000016 BFGS: 127 09:43:39 97.013375 8.897940 BFGS: 128 09:43:39 95.757921 8.796676 BFGS: 129 09:43:39 94.519124 8.696215 BFGS: 130 09:43:39 93.296795 8.596547 BFGS: 131 09:43:39 92.090749 8.497663 BFGS: 132 09:43:39 90.900805 8.399555 BFGS: 133 09:43:40 89.726786 8.302212 BFGS: 134 09:43:40 88.568516 8.205626 BFGS: 135 09:43:40 87.425824 8.109789 BFGS: 136 09:43:40 86.298541 8.014691 BFGS: 137 09:43:40 85.186501 7.920325 BFGS: 138 09:43:40 84.089541 7.826681 BFGS: 139 09:43:41 83.007501 7.733753 BFGS: 140 09:43:41 81.940223 7.641531 BFGS: 141 09:43:41 80.887552 7.550007 BFGS: 142 09:43:41 79.849336 7.459175 BFGS: 143 09:43:41 78.825424 7.369026 BFGS: 144 09:43:41 77.815670 7.279552 BFGS: 145 09:43:41 76.819927 7.190747 BFGS: 146 09:43:42 75.838053 7.102602 BFGS: 147 09:43:42 74.869907 7.015111 BFGS: 148 09:43:42 73.915350 6.928267 BFGS: 149 09:43:42 72.974246 6.842062 BFGS: 150 09:43:42 72.046460 6.756489 BFGS: 151 09:43:42 71.131860 6.671542 BFGS: 152 09:43:42 70.230315 6.587215 BFGS: 153 09:43:42 69.341696 6.503499 BFGS: 154 09:43:43 68.465877 6.420389 BFGS: 155 09:43:43 67.602732 6.337879 BFGS: 156 09:43:43 66.752139 6.255962 BFGS: 157 09:43:43 65.913976 6.174632 BFGS: 158 09:43:43 65.088122 6.093883 BFGS: 159 09:43:43 64.274460 6.013708 BFGS: 160 09:43:43 63.472873 5.934102 BFGS: 161 09:43:43 62.683246 5.855059 BFGS: 162 09:43:44 61.905466 5.776573 BFGS: 163 09:43:44 61.139420 5.698638 BFGS: 164 09:43:44 60.384998 5.621250 BFGS: 165 09:43:44 59.642091 5.544401 BFGS: 166 09:43:44 58.910591 5.468087 BFGS: 167 09:43:45 58.190391 5.392303 BFGS: 168 09:43:45 57.481388 5.317043 BFGS: 169 09:43:45 56.783477 5.242302 BFGS: 170 09:43:45 56.096556 5.168074 BFGS: 171 09:43:45 55.420524 5.094356 BFGS: 172 09:43:45 54.755280 5.021141 BFGS: 173 09:43:45 54.100728 4.948424 BFGS: 174 09:43:45 53.456769 4.876202 BFGS: 175 09:43:46 52.823306 4.804469 BFGS: 176 09:43:46 52.200246 4.733221 BFGS: 177 09:43:46 51.587101 4.665780 BFGS: 178 09:43:46 50.982309 4.619981 BFGS: 179 09:43:46 50.381998 4.577537 BFGS: 180 09:43:46 49.786087 4.535368 BFGS: 181 09:43:46 49.194564 4.493473 BFGS: 182 09:43:46 48.607413 4.451849 BFGS: 183 09:43:46 48.024620 4.410493 BFGS: 184 09:43:47 47.446170 4.369404 BFGS: 185 09:43:47 46.872048 4.328580 BFGS: 186 09:43:47 46.302240 4.288018 BFGS: 187 09:43:48 45.736732 4.247716 BFGS: 188 09:43:48 45.175508 4.207672 BFGS: 189 09:43:48 44.618554 4.167884 BFGS: 190 09:43:48 44.065856 4.128349 BFGS: 191 09:43:48 43.517398 4.089067 BFGS: 192 09:43:48 42.973165 4.050034 BFGS: 193 09:43:48 42.433145 4.011249 BFGS: 194 09:43:49 41.897320 3.972710 BFGS: 195 09:43:49 41.365677 3.934415 BFGS: 196 09:43:49 40.838202 3.896362 BFGS: 197 09:43:49 40.314879 3.858548 BFGS: 198 09:43:49 39.795693 3.820973 BFGS: 199 09:43:49 39.280630 3.783633 BFGS: 200 09:43:50 38.769676 3.746528 BFGS: 201 09:43:50 38.262815 3.709656 BFGS: 202 09:43:50 37.760033 3.673013 BFGS: 203 09:43:50 37.261315 3.636600 BFGS: 204 09:43:50 36.766647 3.600414 BFGS: 205 09:43:50 36.276013 3.564452 BFGS: 206 09:43:50 35.789400 3.528714 BFGS: 207 09:43:50 35.306792 3.493198 BFGS: 208 09:43:51 34.828176 3.457901 BFGS: 209 09:43:51 34.353536 3.422823 BFGS: 210 09:43:51 33.882858 3.387960 BFGS: 211 09:43:51 33.416127 3.353313 BFGS: 212 09:43:51 32.953330 3.318879 BFGS: 213 09:43:51 32.494451 3.284656 BFGS: 214 09:43:51 32.039476 3.250643 BFGS: 215 09:43:52 31.588390 3.216837 BFGS: 216 09:43:52 31.141180 3.183239 BFGS: 217 09:43:52 30.697831 3.149845 BFGS: 218 09:43:52 30.258329 3.116654 BFGS: 219 09:43:52 29.822659 3.083665 BFGS: 220 09:43:52 29.390807 3.050876 BFGS: 221 09:43:52 28.962759 3.018286 BFGS: 222 09:43:53 28.538500 2.985892 BFGS: 223 09:43:53 28.118017 2.953695 BFGS: 224 09:43:53 27.701295 2.921691 BFGS: 225 09:43:53 27.288320 2.889879 BFGS: 226 09:43:53 26.879078 2.858258 BFGS: 227 09:43:53 26.473555 2.826827 BFGS: 228 09:43:53 26.071737 2.795584 BFGS: 229 09:43:54 25.673609 2.764527 BFGS: 230 09:43:54 25.279158 2.733656 BFGS: 231 09:43:54 24.888370 2.702968 BFGS: 232 09:43:54 24.501231 2.672462 BFGS: 233 09:43:54 24.117726 2.642137 BFGS: 234 09:43:54 23.737842 2.611992 BFGS: 235 09:43:54 23.361565 2.582024 BFGS: 236 09:43:55 22.988881 2.561267 BFGS: 237 09:43:55 22.619775 2.540701 BFGS: 238 09:43:55 22.254235 2.520191 BFGS: 239 09:43:55 21.892245 2.499735 BFGS: 240 09:43:55 21.533793 2.479335 BFGS: 241 09:43:55 21.178863 2.458992 BFGS: 242 09:43:55 20.827443 2.438705 BFGS: 243 09:43:56 20.479518 2.418475 BFGS: 244 09:43:56 20.135075 2.398302 BFGS: 245 09:43:56 19.794099 2.378187 BFGS: 246 09:43:56 19.456576 2.358130 BFGS: 247 09:43:56 19.122493 2.338131 BFGS: 248 09:43:56 18.791836 2.318191 BFGS: 249 09:43:56 18.464591 2.298310 BFGS: 250 09:43:56 18.140744 2.278488 BFGS: 251 09:43:56 17.820280 2.258726 BFGS: 252 09:43:56 17.503187 2.239023 BFGS: 253 09:43:56 17.189450 2.219380 BFGS: 254 09:43:56 16.879056 2.199798 BFGS: 255 09:43:56 16.571990 2.180275 BFGS: 256 09:43:57 16.268238 2.160814 BFGS: 257 09:43:57 15.967788 2.141413 BFGS: 258 09:43:57 15.670624 2.122073 BFGS: 259 09:43:57 15.376734 2.102794 BFGS: 260 09:43:57 15.086103 2.083576 BFGS: 261 09:43:57 14.798718 2.064420 BFGS: 262 09:43:57 14.514565 2.045324 BFGS: 263 09:43:57 14.233630 2.026290 BFGS: 264 09:43:57 13.955900 2.007317 BFGS: 265 09:43:57 13.681361 1.988406 BFGS: 266 09:43:57 13.409999 1.969556 BFGS: 267 09:43:57 13.141802 1.950767 BFGS: 268 09:43:58 12.876755 1.932040 BFGS: 269 09:43:58 12.614845 1.913373 BFGS: 270 09:43:58 12.356473 1.894798 BFGS: 271 09:43:58 12.101854 1.876330 BFGS: 272 09:43:58 11.850949 1.857970 BFGS: 273 09:43:58 11.603720 1.839717 BFGS: 274 09:43:58 11.360130 1.821569 BFGS: 275 09:43:58 11.120143 1.803526 BFGS: 276 09:43:59 10.883720 1.785587 BFGS: 277 09:43:59 10.650826 1.767752 BFGS: 278 09:43:59 10.421427 1.750019 BFGS: 279 09:43:59 10.195485 1.732388 BFGS: 280 09:43:59 9.972968 1.714858 BFGS: 281 09:43:59 9.753840 1.697428 BFGS: 282 09:43:59 9.538067 1.680097 BFGS: 283 09:43:59 9.325617 1.662864 BFGS: 284 09:44:00 9.116457 1.645729 BFGS: 285 09:44:00 8.910554 1.628690 BFGS: 286 09:44:00 8.707875 1.611748 BFGS: 287 09:44:00 8.508389 1.594900 BFGS: 288 09:44:00 8.312066 1.578147 BFGS: 289 09:44:00 8.118873 1.561487 BFGS: 290 09:44:00 7.928781 1.544919 BFGS: 291 09:44:00 7.741759 1.528444 BFGS: 292 09:44:00 7.557777 1.512059 BFGS: 293 09:44:01 7.376807 1.495765 BFGS: 294 09:44:01 7.198818 1.479560 BFGS: 295 09:44:01 7.023783 1.463443 BFGS: 296 09:44:01 6.851673 1.447415 BFGS: 297 09:44:01 6.682460 1.431473 BFGS: 298 09:44:01 6.516116 1.415618 BFGS: 299 09:44:02 6.352614 1.399848 BFGS: 300 09:44:02 6.191926 1.384163 BFGS: 301 09:44:02 6.034027 1.368563 BFGS: 302 09:44:02 5.878889 1.353045 BFGS: 303 09:44:02 5.726486 1.337610 BFGS: 304 09:44:02 5.576792 1.322257 BFGS: 305 09:44:02 5.429782 1.306985 BFGS: 306 09:44:02 5.285429 1.291794 BFGS: 307 09:44:02 5.143710 1.276683 BFGS: 308 09:44:02 5.004599 1.261651 BFGS: 309 09:44:02 4.868071 1.246698 BFGS: 310 09:44:02 4.734101 1.231822 BFGS: 311 09:44:02 4.602666 1.217024 BFGS: 312 09:44:02 4.473742 1.202303 BFGS: 313 09:44:02 4.347304 1.187658 BFGS: 314 09:44:02 4.223329 1.173088 BFGS: 315 09:44:02 4.101793 1.158593 BFGS: 316 09:44:02 3.982673 1.144173 BFGS: 317 09:44:02 3.865947 1.129827 BFGS: 318 09:44:02 3.751590 1.115554 BFGS: 319 09:44:02 3.639581 1.101354 BFGS: 320 09:44:02 3.529896 1.087226 BFGS: 321 09:44:02 3.422513 1.073170 BFGS: 322 09:44:03 3.317410 1.059186 BFGS: 323 09:44:03 3.214564 1.045272 BFGS: 324 09:44:03 3.113953 1.031428 BFGS: 325 09:44:03 3.015556 1.017655 BFGS: 326 09:44:03 2.919350 1.003951 BFGS: 327 09:44:03 2.825314 0.990315 BFGS: 328 09:44:03 2.733425 0.976749 BFGS: 329 09:44:03 2.643663 0.963250 BFGS: 330 09:44:03 2.556006 0.949819 BFGS: 331 09:44:03 2.470432 0.936456 BFGS: 332 09:44:03 2.386920 0.923159 BFGS: 333 09:44:03 2.305449 0.909929 BFGS: 334 09:44:03 2.225998 0.896765 BFGS: 335 09:44:03 2.148545 0.883666 BFGS: 336 09:44:03 2.073070 0.870633 BFGS: 337 09:44:03 1.999550 0.857665 BFGS: 338 09:44:03 1.927966 0.844761 BFGS: 339 09:44:03 1.858297 0.831921 BFGS: 340 09:44:03 1.790521 0.819145 BFGS: 341 09:44:03 1.724617 0.806433 BFGS: 342 09:44:03 1.660565 0.793784 BFGS: 343 09:44:03 1.598344 0.781197 BFGS: 344 09:44:04 1.537933 0.768673 BFGS: 345 09:44:04 1.479310 0.756211 BFGS: 346 09:44:04 1.422456 0.743811 BFGS: 347 09:44:04 1.367349 0.731472 BFGS: 348 09:44:04 1.313968 0.719194 BFGS: 349 09:44:04 1.262292 0.706977 BFGS: 350 09:44:04 1.212300 0.694820 BFGS: 351 09:44:04 1.163972 0.682723 BFGS: 352 09:44:04 1.117285 0.670686 BFGS: 353 09:44:04 1.072218 0.658709 BFGS: 354 09:44:04 1.028751 0.646790 BFGS: 355 09:44:04 0.986862 0.634930 BFGS: 356 09:44:04 0.946529 0.623129 BFGS: 357 09:44:04 0.907730 0.611385 BFGS: 358 09:44:04 0.870443 0.599700 BFGS: 359 09:44:04 0.834647 0.588072 BFGS: 360 09:44:04 0.800319 0.576501 BFGS: 361 09:44:04 0.767435 0.564987 BFGS: 362 09:44:04 0.735975 0.553529 BFGS: 363 09:44:04 0.705913 0.542128 BFGS: 364 09:44:04 0.677227 0.530782 BFGS: 365 09:44:04 0.649892 0.519493 BFGS: 366 09:44:04 0.623839 0.508258 BFGS: 367 09:44:04 0.598666 0.497078 BFGS: 368 09:44:04 0.574088 0.485953 BFGS: 369 09:44:04 0.550064 0.474882 BFGS: 370 09:44:04 0.526592 0.463864 BFGS: 371 09:44:04 0.503669 0.452900 BFGS: 372 09:44:04 0.481292 0.441989 BFGS: 373 09:44:04 0.459459 0.431131 BFGS: 374 09:44:05 0.438168 0.420326 BFGS: 375 09:44:05 0.417415 0.409572 BFGS: 376 09:44:05 0.397198 0.398871 BFGS: 377 09:44:05 0.377514 0.388221 BFGS: 378 09:44:05 0.358361 0.377622 BFGS: 379 09:44:05 0.339737 0.367074 BFGS: 380 09:44:05 0.321638 0.356577 BFGS: 381 09:44:05 0.304063 0.346130 BFGS: 382 09:44:05 0.287009 0.335733 BFGS: 383 09:44:05 0.270472 0.325386 BFGS: 384 09:44:05 0.254452 0.315088 BFGS: 385 09:44:05 0.238946 0.304839 BFGS: 386 09:44:06 0.223950 0.294639 BFGS: 387 09:44:06 0.209463 0.284488 BFGS: 388 09:44:06 0.195482 0.274385 BFGS: 389 09:44:06 0.182005 0.264329 BFGS: 390 09:44:06 0.169029 0.254322 BFGS: 391 09:44:06 0.156553 0.244361 BFGS: 392 09:44:06 0.144574 0.234448 BFGS: 393 09:44:06 0.133089 0.224582 BFGS: 394 09:44:06 0.122096 0.214762 BFGS: 395 09:44:06 0.111593 0.204988 BFGS: 396 09:44:06 0.101577 0.195261 BFGS: 397 09:44:06 0.092047 0.185579 BFGS: 398 09:44:06 0.083000 0.175942 BFGS: 399 09:44:06 0.074434 0.166351 BFGS: 400 09:44:07 0.066347 0.156804 BFGS: 401 09:44:07 0.058736 0.147303 BFGS: 402 09:44:07 0.051599 0.137845 BFGS: 403 09:44:07 0.044935 0.128432 BFGS: 404 09:44:07 0.038740 0.119063 BFGS: 405 09:44:07 0.033013 0.109737 BFGS: 406 09:44:07 0.027752 0.100455 BFGS: 407 09:44:07 0.022954 0.091215 BFGS: 408 09:44:07 0.018617 0.082019 BFGS: 409 09:44:07 0.014739 0.072866 BFGS: 410 09:44:07 0.011319 0.063754 BFGS: 411 09:44:07 0.008354 0.054685 BFGS: 412 09:44:08 0.005842 0.045658 BFGS: 413 09:44:08 0.003781 0.036672 BFGS: 414 09:44:08 0.002168 0.027728 BFGS: 415 09:44:08 0.001003 0.018825 BFGS: 416 09:44:08 0.000282 0.009963 BFGS: 417 09:44:08 0.000004 0.001142 BFGS: 418 09:44:08 0.000000 0.000109 BFGS: 419 09:44:08 0.000000 0.000049 BFGS: 420 09:44:08 -0.000000 0.000000 Minimization converged after 420 steps. Maximum force component: 3.157026905180974e-11 eV/Angstrom Maximum stress component: 3.89122410492828e-11 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 2.51862336e-01 1.79290934e-32] [4.66780599e-36 7.48137664e-01 0.00000000e+00] [0.00000000e+00 7.51862336e-01 5.00000000e-01] [5.18393009e-36 2.48137664e-01 5.00000000e-01] [5.00000000e-01 2.51862336e-01 5.00000000e-01] [5.00000000e-01 7.48137664e-01 5.00000000e-01] [5.00000000e-01 7.51862336e-01 0.00000000e+00] [5.00000000e-01 2.48137664e-01 0.00000000e+00] [2.48343149e-01 1.00000000e+00 0.00000000e+00] [7.51656851e-01 1.00000000e+00 2.47209676e-37] [2.48343149e-01 5.00000000e-01 5.00000000e-01] [7.51656851e-01 5.00000000e-01 5.00000000e-01] [7.48343149e-01 1.00000000e+00 5.00000000e-01] [2.51656851e-01 1.00000000e+00 5.00000000e-01] [7.48343149e-01 5.00000000e-01 3.58581867e-32] [2.51656851e-01 5.00000000e-01 3.58581867e-32]] cellpar = Cell([[11.580476252916325, -1.9092325292209123e-52, 5.777100258059792e-37], [-2.749931312735156e-52, 20.082039371786447, 2.0269202205584443e-15], [-5.924329380055402e-37, 8.635158874558418e-16, 10.99973224468835]]) 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] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48]] stress = [-1.89435679e-15 -9.36094402e-43 -3.89122410e-11 -8.24967932e-28 1.89073768e-48 4.00590794e-65] energy per atom = -2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0