element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:18:28 286.385660 21.3906 BFGS: 1 16:18:28 283.191472 21.1086 BFGS: 2 16:18:28 280.042049 20.8304 BFGS: 3 16:18:28 276.946569 20.5565 BFGS: 4 16:18:28 273.905884 20.2878 BFGS: 5 16:18:28 270.917345 20.0259 BFGS: 6 16:18:28 267.978144 19.7688 BFGS: 7 16:18:28 265.087058 19.5175 BFGS: 8 16:18:28 262.236815 19.2697 BFGS: 9 16:18:28 259.425100 19.0265 BFGS: 10 16:18:28 256.651111 18.7952 BFGS: 11 16:18:28 253.914097 18.5662 BFGS: 12 16:18:28 251.213371 18.3393 BFGS: 13 16:18:28 248.548295 18.1145 BFGS: 14 16:18:28 245.918279 17.8918 BFGS: 15 16:18:28 243.322571 17.6741 BFGS: 16 16:18:28 240.758913 17.4606 BFGS: 17 16:18:28 238.226546 17.2490 BFGS: 18 16:18:28 235.725126 17.0412 BFGS: 19 16:18:28 233.254775 16.8362 BFGS: 20 16:18:28 230.814921 16.6357 BFGS: 21 16:18:28 228.403228 16.4373 BFGS: 22 16:18:28 226.019295 16.2405 BFGS: 23 16:18:28 223.662547 16.0452 BFGS: 24 16:18:28 221.332523 15.8514 BFGS: 25 16:18:28 219.028900 15.6603 BFGS: 26 16:18:28 216.751610 15.4722 BFGS: 27 16:18:28 214.500484 15.2872 BFGS: 28 16:18:28 212.274214 15.1046 BFGS: 29 16:18:28 210.071393 14.9243 BFGS: 30 16:18:28 207.891590 14.7453 BFGS: 31 16:18:28 205.734468 14.5686 BFGS: 32 16:18:28 203.599384 14.3936 BFGS: 33 16:18:28 201.484177 14.2199 BFGS: 34 16:18:28 199.388479 14.0472 BFGS: 35 16:18:28 197.312224 13.8756 BFGS: 36 16:18:28 195.259901 13.7054 BFGS: 37 16:18:28 193.236961 13.5382 BFGS: 38 16:18:28 191.241604 13.3757 BFGS: 39 16:18:28 189.271780 13.2158 BFGS: 40 16:18:28 187.326229 13.0576 BFGS: 41 16:18:28 185.404534 12.9010 BFGS: 42 16:18:28 183.506458 12.7623 BFGS: 43 16:18:28 181.631762 12.6272 BFGS: 44 16:18:28 179.780195 12.4933 BFGS: 45 16:18:28 177.951406 12.3606 BFGS: 46 16:18:28 176.145036 12.2291 BFGS: 47 16:18:28 174.360835 12.0989 BFGS: 48 16:18:28 172.598551 11.9698 BFGS: 49 16:18:28 170.857929 11.8419 BFGS: 50 16:18:28 169.138714 11.7152 BFGS: 51 16:18:28 167.440472 11.5896 BFGS: 52 16:18:28 165.761368 11.4651 BFGS: 53 16:18:28 164.101017 11.3417 BFGS: 54 16:18:28 162.459237 11.2192 BFGS: 55 16:18:28 160.835844 11.0978 BFGS: 56 16:18:28 159.230659 10.9774 BFGS: 57 16:18:28 157.643500 10.8580 BFGS: 58 16:18:28 156.074178 10.7396 BFGS: 59 16:18:28 154.522601 10.6224 BFGS: 60 16:18:28 152.988865 10.5063 BFGS: 61 16:18:28 151.472719 10.3914 BFGS: 62 16:18:28 149.974065 10.2776 BFGS: 63 16:18:28 148.492891 10.1649 BFGS: 64 16:18:28 147.028983 10.0533 BFGS: 65 16:18:28 145.582036 9.9439 BFGS: 66 16:18:28 144.151134 9.8377 BFGS: 67 16:18:28 142.735584 9.7323 BFGS: 68 16:18:28 141.335228 9.6279 BFGS: 69 16:18:28 139.949897 9.5247 BFGS: 70 16:18:28 138.579297 9.4251 BFGS: 71 16:18:28 137.223121 9.3274 BFGS: 72 16:18:28 135.881403 9.2305 BFGS: 73 16:18:28 134.554012 9.1344 BFGS: 74 16:18:28 133.240818 9.0390 BFGS: 75 16:18:28 131.941576 8.9464 BFGS: 76 16:18:29 130.655937 8.8550 BFGS: 77 16:18:29 129.383186 8.7643 BFGS: 78 16:18:29 128.123426 8.6743 BFGS: 79 16:18:29 126.876548 8.5860 BFGS: 80 16:18:29 125.642104 8.5000 BFGS: 81 16:18:29 124.419192 8.4160 BFGS: 82 16:18:29 123.207413 8.3352 BFGS: 83 16:18:29 122.006218 8.2554 BFGS: 84 16:18:29 120.815336 8.1761 BFGS: 85 16:18:29 119.634675 8.0973 BFGS: 86 16:18:29 118.464105 8.0189 BFGS: 87 16:18:29 117.303649 7.9421 BFGS: 88 16:18:29 116.152976 7.8662 BFGS: 89 16:18:29 115.011943 7.7907 BFGS: 90 16:18:29 113.880406 7.7164 BFGS: 91 16:18:29 112.758177 7.6429 BFGS: 92 16:18:29 111.645154 7.5698 BFGS: 93 16:18:29 110.541238 7.4972 BFGS: 94 16:18:29 109.446336 7.4249 BFGS: 95 16:18:29 108.360352 7.3531 BFGS: 96 16:18:29 107.283196 7.2816 BFGS: 97 16:18:29 106.214780 7.2106 BFGS: 98 16:18:29 105.155017 7.1399 BFGS: 99 16:18:29 104.103825 7.0696 BFGS: 100 16:18:29 103.061125 6.9996 BFGS: 101 16:18:29 102.026843 6.9300 BFGS: 102 16:18:29 101.000895 6.8607 BFGS: 103 16:18:29 99.983108 6.7919 BFGS: 104 16:18:29 98.972999 6.7239 BFGS: 105 16:18:29 97.970124 6.6562 BFGS: 106 16:18:29 96.974412 6.5889 BFGS: 107 16:18:29 95.985785 6.5220 BFGS: 108 16:18:29 95.004928 6.4555 BFGS: 109 16:18:29 94.031976 6.3894 BFGS: 110 16:18:29 93.066884 6.3236 BFGS: 111 16:18:29 92.109613 6.2582 BFGS: 112 16:18:29 91.160121 6.1931 BFGS: 113 16:18:29 90.218287 6.1283 BFGS: 114 16:18:29 89.284047 6.0637 BFGS: 115 16:18:29 88.357364 5.9995 BFGS: 116 16:18:29 87.438115 5.9361 BFGS: 117 16:18:29 86.525347 5.8733 BFGS: 118 16:18:29 85.617855 5.8105 BFGS: 119 16:18:29 84.715556 5.7479 BFGS: 120 16:18:29 83.818457 5.6854 BFGS: 121 16:18:29 82.926584 5.6231 BFGS: 122 16:18:29 82.039985 5.5608 BFGS: 123 16:18:29 81.159435 5.4987 BFGS: 124 16:18:29 80.285799 5.4369 BFGS: 125 16:18:29 79.419204 5.3753 BFGS: 126 16:18:29 78.559793 5.3139 BFGS: 127 16:18:29 77.707722 5.2528 BFGS: 128 16:18:29 76.863163 5.1919 BFGS: 129 16:18:29 76.026298 5.1313 BFGS: 130 16:18:29 75.197304 5.0719 BFGS: 131 16:18:29 74.376295 5.0139 BFGS: 132 16:18:29 73.563507 4.9562 BFGS: 133 16:18:29 72.759139 4.8989 BFGS: 134 16:18:29 71.963393 4.8479 BFGS: 135 16:18:29 71.176471 4.7990 BFGS: 136 16:18:29 70.398576 4.7502 BFGS: 137 16:18:29 69.629903 4.7015 BFGS: 138 16:18:29 68.870645 4.6530 BFGS: 139 16:18:29 68.120980 4.6045 BFGS: 140 16:18:29 67.381080 4.5562 BFGS: 141 16:18:29 66.651097 4.5079 BFGS: 142 16:18:29 65.931170 4.4599 BFGS: 143 16:18:29 65.221420 4.4119 BFGS: 144 16:18:29 64.521945 4.3641 BFGS: 145 16:18:29 63.832826 4.3165 BFGS: 146 16:18:29 63.154117 4.2690 BFGS: 147 16:18:29 62.485853 4.2217 BFGS: 148 16:18:29 61.828052 4.1748 BFGS: 149 16:18:29 61.180781 4.1281 BFGS: 150 16:18:29 60.543997 4.0816 BFGS: 151 16:18:29 59.917634 4.0353 BFGS: 152 16:18:29 59.301276 3.9915 BFGS: 153 16:18:29 58.693800 3.9491 BFGS: 154 16:18:29 58.094770 3.9070 BFGS: 155 16:18:29 57.504141 3.8652 BFGS: 156 16:18:29 56.921908 3.8237 BFGS: 157 16:18:29 56.347989 3.7824 BFGS: 158 16:18:29 55.782288 3.7413 BFGS: 159 16:18:29 55.224702 3.7005 BFGS: 160 16:18:29 54.675115 3.6599 BFGS: 161 16:18:29 54.133405 3.6195 BFGS: 162 16:18:29 53.599443 3.5795 BFGS: 163 16:18:29 53.073095 3.5397 BFGS: 164 16:18:29 52.554183 3.5016 BFGS: 165 16:18:29 52.042390 3.4657 BFGS: 166 16:18:29 51.537535 3.4313 BFGS: 167 16:18:29 51.039455 3.3982 BFGS: 168 16:18:29 50.547869 3.3676 BFGS: 169 16:18:29 50.062789 3.3372 BFGS: 170 16:18:29 49.584070 3.3070 BFGS: 171 16:18:29 49.111570 3.2769 BFGS: 172 16:18:29 48.645152 3.2470 BFGS: 173 16:18:29 48.184683 3.2172 BFGS: 174 16:18:29 47.730037 3.1875 BFGS: 175 16:18:29 47.281087 3.1581 BFGS: 176 16:18:29 46.837671 3.1295 BFGS: 177 16:18:29 46.399469 3.1032 BFGS: 178 16:18:29 45.966186 3.0786 BFGS: 179 16:18:29 45.537678 3.0548 BFGS: 180 16:18:29 45.113558 3.0312 BFGS: 181 16:18:29 44.693617 3.0078 BFGS: 182 16:18:29 44.277621 2.9845 BFGS: 183 16:18:29 43.865502 2.9612 BFGS: 184 16:18:29 43.457193 2.9382 BFGS: 185 16:18:29 43.052608 2.9155 BFGS: 186 16:18:29 42.651693 2.8929 BFGS: 187 16:18:29 42.254391 2.8704 BFGS: 188 16:18:29 41.860648 2.8480 BFGS: 189 16:18:29 41.470412 2.8257 BFGS: 190 16:18:29 41.083632 2.8035 BFGS: 191 16:18:29 40.700261 2.7814 BFGS: 192 16:18:29 40.320252 2.7594 BFGS: 193 16:18:29 39.943560 2.7375 BFGS: 194 16:18:29 39.570063 2.7159 BFGS: 195 16:18:29 39.199589 2.6943 BFGS: 196 16:18:29 38.832100 2.6729 BFGS: 197 16:18:29 38.467560 2.6515 BFGS: 198 16:18:29 38.105934 2.6303 BFGS: 199 16:18:29 37.747190 2.6091 BFGS: 200 16:18:29 37.391295 2.5880 BFGS: 201 16:18:29 37.038220 2.5669 BFGS: 202 16:18:29 36.687937 2.5460 BFGS: 203 16:18:29 36.340416 2.5251 BFGS: 204 16:18:29 35.995631 2.5043 BFGS: 205 16:18:29 35.653558 2.4836 BFGS: 206 16:18:29 35.314172 2.4630 BFGS: 207 16:18:29 34.977450 2.4425 BFGS: 208 16:18:29 34.643368 2.4220 BFGS: 209 16:18:30 34.311904 2.4019 BFGS: 210 16:18:30 33.983025 2.3824 BFGS: 211 16:18:30 33.656733 2.3630 BFGS: 212 16:18:30 33.333011 2.3437 BFGS: 213 16:18:30 33.011840 2.3245 BFGS: 214 16:18:30 32.693205 2.3053 BFGS: 215 16:18:30 32.377089 2.2862 BFGS: 216 16:18:30 32.063476 2.2672 BFGS: 217 16:18:30 31.752351 2.2482 BFGS: 218 16:18:30 31.443701 2.2294 BFGS: 219 16:18:30 31.137512 2.2106 BFGS: 220 16:18:30 30.833771 2.1919 BFGS: 221 16:18:30 30.532466 2.1733 BFGS: 222 16:18:30 30.233583 2.1547 BFGS: 223 16:18:30 29.937112 2.1363 BFGS: 224 16:18:30 29.643041 2.1179 BFGS: 225 16:18:30 29.351360 2.0995 BFGS: 226 16:18:30 29.062058 2.0813 BFGS: 227 16:18:30 28.775124 2.0631 BFGS: 228 16:18:30 28.490549 2.0451 BFGS: 229 16:18:30 28.208323 2.0271 BFGS: 230 16:18:30 27.928430 2.0095 BFGS: 231 16:18:30 27.650843 1.9925 BFGS: 232 16:18:30 27.375574 1.9756 BFGS: 233 16:18:30 27.102610 1.9588 BFGS: 234 16:18:30 26.831938 1.9420 BFGS: 235 16:18:30 26.563543 1.9253 BFGS: 236 16:18:30 26.297413 1.9088 BFGS: 237 16:18:30 26.033536 1.8923 BFGS: 238 16:18:30 25.771898 1.8758 BFGS: 239 16:18:30 25.512488 1.8595 BFGS: 240 16:18:30 25.255293 1.8433 BFGS: 241 16:18:30 25.000301 1.8271 BFGS: 242 16:18:30 24.747499 1.8110 BFGS: 243 16:18:30 24.496876 1.7950 BFGS: 244 16:18:30 24.248420 1.7791 BFGS: 245 16:18:30 24.002119 1.7633 BFGS: 246 16:18:30 23.757960 1.7475 BFGS: 247 16:18:30 23.515933 1.7319 BFGS: 248 16:18:30 23.276026 1.7163 BFGS: 249 16:18:30 23.038226 1.7008 BFGS: 250 16:18:30 22.802523 1.6855 BFGS: 251 16:18:30 22.568904 1.6701 BFGS: 252 16:18:30 22.337359 1.6549 BFGS: 253 16:18:30 22.107875 1.6398 BFGS: 254 16:18:30 21.880435 1.6249 BFGS: 255 16:18:30 21.655012 1.6103 BFGS: 256 16:18:30 21.431612 1.5957 BFGS: 257 16:18:30 21.210222 1.5812 BFGS: 258 16:18:30 20.990832 1.5668 BFGS: 259 16:18:30 20.773430 1.5525 BFGS: 260 16:18:30 20.558005 1.5383 BFGS: 261 16:18:30 20.344547 1.5241 BFGS: 262 16:18:30 20.133045 1.5101 BFGS: 263 16:18:30 19.923487 1.4961 BFGS: 264 16:18:30 19.715864 1.4822 BFGS: 265 16:18:30 19.510165 1.4684 BFGS: 266 16:18:30 19.306380 1.4546 BFGS: 267 16:18:30 19.104497 1.4409 BFGS: 268 16:18:30 18.904465 1.4276 BFGS: 269 16:18:30 18.706206 1.4144 BFGS: 270 16:18:30 18.509707 1.4012 BFGS: 271 16:18:30 18.314958 1.3881 BFGS: 272 16:18:30 18.121951 1.3751 BFGS: 273 16:18:30 17.930675 1.3622 BFGS: 274 16:18:30 17.741120 1.3493 BFGS: 275 16:18:30 17.553278 1.3365 BFGS: 276 16:18:30 17.367139 1.3237 BFGS: 277 16:18:30 17.182694 1.3111 BFGS: 278 16:18:30 16.999934 1.2985 BFGS: 279 16:18:30 16.818849 1.2859 BFGS: 280 16:18:30 16.639432 1.2735 BFGS: 281 16:18:30 16.461663 1.2616 BFGS: 282 16:18:30 16.285486 1.2506 BFGS: 283 16:18:30 16.110902 1.2397 BFGS: 284 16:18:30 15.937898 1.2289 BFGS: 285 16:18:30 15.766464 1.2182 BFGS: 286 16:18:30 15.596587 1.2075 BFGS: 287 16:18:30 15.428258 1.1969 BFGS: 288 16:18:30 15.261464 1.1863 BFGS: 289 16:18:30 15.096196 1.1759 BFGS: 290 16:18:30 14.932442 1.1655 BFGS: 291 16:18:30 14.770193 1.1551 BFGS: 292 16:18:30 14.609438 1.1449 BFGS: 293 16:18:30 14.450167 1.1347 BFGS: 294 16:18:30 14.292370 1.1246 BFGS: 295 16:18:30 14.136038 1.1145 BFGS: 296 16:18:30 13.981160 1.1045 BFGS: 297 16:18:30 13.827727 1.0946 BFGS: 298 16:18:30 13.675729 1.0847 BFGS: 299 16:18:30 13.525156 1.0749 BFGS: 300 16:18:30 13.376001 1.0652 BFGS: 301 16:18:30 13.228252 1.0555 BFGS: 302 16:18:30 13.081901 1.0459 BFGS: 303 16:18:30 12.936932 1.0364 BFGS: 304 16:18:30 12.793200 1.0269 BFGS: 305 16:18:30 12.650626 1.0174 BFGS: 306 16:18:30 12.509204 1.0080 BFGS: 307 16:18:30 12.368927 0.9987 BFGS: 308 16:18:30 12.229787 0.9895 BFGS: 309 16:18:30 12.091778 0.9802 BFGS: 310 16:18:30 11.954892 0.9711 BFGS: 311 16:18:30 11.819124 0.9620 BFGS: 312 16:18:30 11.684465 0.9529 BFGS: 313 16:18:30 11.550911 0.9439 BFGS: 314 16:18:30 11.418454 0.9350 BFGS: 315 16:18:30 11.287082 0.9261 BFGS: 316 16:18:30 11.156730 0.9173 BFGS: 317 16:18:30 11.027367 0.9085 BFGS: 318 16:18:30 10.898988 0.8998 BFGS: 319 16:18:30 10.771586 0.8917 BFGS: 320 16:18:30 10.645155 0.8849 BFGS: 321 16:18:30 10.519689 0.8781 BFGS: 322 16:18:30 10.395159 0.8714 BFGS: 323 16:18:30 10.271526 0.8646 BFGS: 324 16:18:30 10.148783 0.8579 BFGS: 325 16:18:30 10.026922 0.8513 BFGS: 326 16:18:30 9.905936 0.8446 BFGS: 327 16:18:30 9.785817 0.8380 BFGS: 328 16:18:30 9.666558 0.8314 BFGS: 329 16:18:30 9.548130 0.8248 BFGS: 330 16:18:30 9.430513 0.8182 BFGS: 331 16:18:30 9.313701 0.8117 BFGS: 332 16:18:30 9.197688 0.8052 BFGS: 333 16:18:30 9.082468 0.7987 BFGS: 334 16:18:30 8.968034 0.7923 BFGS: 335 16:18:30 8.854382 0.7858 BFGS: 336 16:18:30 8.741507 0.7794 BFGS: 337 16:18:30 8.629403 0.7730 BFGS: 338 16:18:30 8.518066 0.7667 BFGS: 339 16:18:30 8.407491 0.7603 BFGS: 340 16:18:30 8.297675 0.7540 BFGS: 341 16:18:30 8.188612 0.7477 BFGS: 342 16:18:30 8.080300 0.7414 BFGS: 343 16:18:30 7.972735 0.7352 BFGS: 344 16:18:30 7.865913 0.7289 BFGS: 345 16:18:30 7.759832 0.7227 BFGS: 346 16:18:30 7.654488 0.7165 BFGS: 347 16:18:30 7.549880 0.7103 BFGS: 348 16:18:30 7.446005 0.7042 BFGS: 349 16:18:30 7.342861 0.6980 BFGS: 350 16:18:30 7.240446 0.6919 BFGS: 351 16:18:31 7.138758 0.6858 BFGS: 352 16:18:31 7.037797 0.6797 BFGS: 353 16:18:31 6.937560 0.6736 BFGS: 354 16:18:31 6.838047 0.6676 BFGS: 355 16:18:31 6.739257 0.6616 BFGS: 356 16:18:31 6.641190 0.6555 BFGS: 357 16:18:31 6.543846 0.6496 BFGS: 358 16:18:31 6.447224 0.6436 BFGS: 359 16:18:31 6.351324 0.6376 BFGS: 360 16:18:31 6.256147 0.6317 BFGS: 361 16:18:31 6.161693 0.6257 BFGS: 362 16:18:31 6.067964 0.6198 BFGS: 363 16:18:31 5.974959 0.6139 BFGS: 364 16:18:31 5.882680 0.6080 BFGS: 365 16:18:31 5.791128 0.6022 BFGS: 366 16:18:31 5.700305 0.5963 BFGS: 367 16:18:31 5.610213 0.5905 BFGS: 368 16:18:31 5.520852 0.5847 BFGS: 369 16:18:31 5.432225 0.5789 BFGS: 370 16:18:31 5.344335 0.5731 BFGS: 371 16:18:31 5.257182 0.5673 BFGS: 372 16:18:31 5.170770 0.5616 BFGS: 373 16:18:31 5.085101 0.5559 BFGS: 374 16:18:31 5.000177 0.5501 BFGS: 375 16:18:31 4.916002 0.5444 BFGS: 376 16:18:31 4.832578 0.5387 BFGS: 377 16:18:31 4.749907 0.5331 BFGS: 378 16:18:31 4.667994 0.5274 BFGS: 379 16:18:31 4.586840 0.5218 BFGS: 380 16:18:31 4.506449 0.5161 BFGS: 381 16:18:31 4.426825 0.5105 BFGS: 382 16:18:31 4.347970 0.5049 BFGS: 383 16:18:31 4.269888 0.4993 BFGS: 384 16:18:31 4.192581 0.4938 BFGS: 385 16:18:31 4.116054 0.4882 BFGS: 386 16:18:31 4.040310 0.4827 BFGS: 387 16:18:31 3.965352 0.4772 BFGS: 388 16:18:31 3.891183 0.4717 BFGS: 389 16:18:31 3.817806 0.4662 BFGS: 390 16:18:31 3.745226 0.4616 BFGS: 391 16:18:31 3.673445 0.4576 BFGS: 392 16:18:31 3.602466 0.4536 BFGS: 393 16:18:31 3.532293 0.4496 BFGS: 394 16:18:31 3.462929 0.4456 BFGS: 395 16:18:31 3.394376 0.4416 BFGS: 396 16:18:31 3.326639 0.4376 BFGS: 397 16:18:31 3.259719 0.4336 BFGS: 398 16:18:31 3.193619 0.4296 BFGS: 399 16:18:31 3.128337 0.4258 BFGS: 400 16:18:31 3.063869 0.4220 BFGS: 401 16:18:31 3.000219 0.4182 BFGS: 402 16:18:31 2.937389 0.4144 BFGS: 403 16:18:31 2.875381 0.4107 BFGS: 404 16:18:31 2.814196 0.4069 BFGS: 405 16:18:31 2.753834 0.4031 BFGS: 406 16:18:31 2.694298 0.3993 BFGS: 407 16:18:31 2.635587 0.3955 BFGS: 408 16:18:31 2.577702 0.3918 BFGS: 409 16:18:31 2.520645 0.3880 BFGS: 410 16:18:31 2.464414 0.3842 BFGS: 411 16:18:31 2.409011 0.3804 BFGS: 412 16:18:31 2.354434 0.3767 BFGS: 413 16:18:31 2.300684 0.3729 BFGS: 414 16:18:31 2.247761 0.3691 BFGS: 415 16:18:31 2.195663 0.3653 BFGS: 416 16:18:31 2.144390 0.3615 BFGS: 417 16:18:31 2.093940 0.3578 BFGS: 418 16:18:31 2.044312 0.3540 BFGS: 419 16:18:31 1.995505 0.3502 BFGS: 420 16:18:31 1.947517 0.3465 BFGS: 421 16:18:31 1.900292 0.3429 BFGS: 422 16:18:31 1.853788 0.3394 BFGS: 423 16:18:31 1.808003 0.3359 BFGS: 424 16:18:31 1.762934 0.3323 BFGS: 425 16:18:31 1.718579 0.3288 BFGS: 426 16:18:31 1.674936 0.3253 BFGS: 427 16:18:31 1.632001 0.3217 BFGS: 428 16:18:31 1.589774 0.3182 BFGS: 429 16:18:31 1.548250 0.3147 BFGS: 430 16:18:31 1.507428 0.3111 BFGS: 431 16:18:31 1.467305 0.3076 BFGS: 432 16:18:31 1.427878 0.3041 BFGS: 433 16:18:31 1.389144 0.3005 BFGS: 434 16:18:31 1.351100 0.2970 BFGS: 435 16:18:31 1.313744 0.2935 BFGS: 436 16:18:31 1.277073 0.2899 BFGS: 437 16:18:31 1.241083 0.2864 BFGS: 438 16:18:31 1.205772 0.2829 BFGS: 439 16:18:31 1.171137 0.2793 BFGS: 440 16:18:31 1.137173 0.2758 BFGS: 441 16:18:31 1.103879 0.2723 BFGS: 442 16:18:31 1.071251 0.2688 BFGS: 443 16:18:31 1.039286 0.2652 BFGS: 444 16:18:31 1.007980 0.2617 BFGS: 445 16:18:31 0.977330 0.2582 BFGS: 446 16:18:31 0.947332 0.2547 BFGS: 447 16:18:31 0.917983 0.2512 BFGS: 448 16:18:31 0.889280 0.2477 BFGS: 449 16:18:31 0.861219 0.2441 BFGS: 450 16:18:31 0.833796 0.2406 BFGS: 451 16:18:31 0.807008 0.2371 BFGS: 452 16:18:31 0.780851 0.2336 BFGS: 453 16:18:31 0.755320 0.2301 BFGS: 454 16:18:31 0.730392 0.2266 BFGS: 455 16:18:31 0.706057 0.2231 BFGS: 456 16:18:31 0.682314 0.2196 BFGS: 457 16:18:31 0.659156 0.2161 BFGS: 458 16:18:31 0.636546 0.2126 BFGS: 459 16:18:31 0.614467 0.2091 BFGS: 460 16:18:31 0.592915 0.2056 BFGS: 461 16:18:31 0.571885 0.2021 BFGS: 462 16:18:31 0.551371 0.1986 BFGS: 463 16:18:31 0.531369 0.1951 BFGS: 464 16:18:31 0.511873 0.1916 BFGS: 465 16:18:31 0.492879 0.1881 BFGS: 466 16:18:31 0.474381 0.1847 BFGS: 467 16:18:31 0.456374 0.1812 BFGS: 468 16:18:31 0.438853 0.1777 BFGS: 469 16:18:31 0.421813 0.1742 BFGS: 470 16:18:31 0.405243 0.1707 BFGS: 471 16:18:31 0.389091 0.1673 BFGS: 472 16:18:31 0.373360 0.1638 BFGS: 473 16:18:31 0.358048 0.1604 BFGS: 474 16:18:31 0.343150 0.1569 BFGS: 475 16:18:31 0.328662 0.1535 BFGS: 476 16:18:31 0.314580 0.1501 BFGS: 477 16:18:31 0.300901 0.1466 BFGS: 478 16:18:31 0.287620 0.1432 BFGS: 479 16:18:31 0.274734 0.1398 BFGS: 480 16:18:31 0.262242 0.1364 BFGS: 481 16:18:31 0.250140 0.1330 BFGS: 482 16:18:31 0.238424 0.1297 BFGS: 483 16:18:31 0.227089 0.1263 BFGS: 484 16:18:31 0.216132 0.1229 BFGS: 485 16:18:31 0.205548 0.1196 BFGS: 486 16:18:31 0.195333 0.1163 BFGS: 487 16:18:31 0.185483 0.1129 BFGS: 488 16:18:31 0.175994 0.1096 BFGS: 489 16:18:31 0.166858 0.1063 BFGS: 490 16:18:31 0.158055 0.1030 BFGS: 491 16:18:31 0.149579 0.0997 BFGS: 492 16:18:31 0.141425 0.0964 BFGS: 493 16:18:31 0.133591 0.0931 BFGS: 494 16:18:31 0.126072 0.0899 BFGS: 495 16:18:31 0.118866 0.0866 BFGS: 496 16:18:31 0.111967 0.0843 BFGS: 497 16:18:31 0.105373 0.0838 BFGS: 498 16:18:31 0.099080 0.0833 BFGS: 499 16:18:31 0.093083 0.0827 BFGS: 500 16:18:31 0.087379 0.0820 BFGS: 501 16:18:31 0.081963 0.0813 BFGS: 502 16:18:31 0.076831 0.0805 BFGS: 503 16:18:31 0.071974 0.0796 BFGS: 504 16:18:31 0.067378 0.0786 BFGS: 505 16:18:31 0.063038 0.0776 BFGS: 506 16:18:31 0.058949 0.0758 BFGS: 507 16:18:31 0.055095 0.0725 BFGS: 508 16:18:31 0.051474 0.0694 BFGS: 509 16:18:31 0.048082 0.0663 BFGS: 510 16:18:31 0.044914 0.0634 BFGS: 511 16:18:31 0.041964 0.0627 BFGS: 512 16:18:31 0.039208 0.0638 BFGS: 513 16:18:31 0.036590 0.0648 BFGS: 514 16:18:31 0.034110 0.0657 BFGS: 515 16:18:31 0.031763 0.0661 BFGS: 516 16:18:31 0.029503 0.0633 BFGS: 517 16:18:31 0.027330 0.0606 BFGS: 518 16:18:31 0.025244 0.0578 BFGS: 519 16:18:31 0.023243 0.0551 BFGS: 520 16:18:31 0.021329 0.0524 BFGS: 521 16:18:31 0.019501 0.0498 BFGS: 522 16:18:31 0.017758 0.0479 BFGS: 523 16:18:31 0.016101 0.0466 BFGS: 524 16:18:31 0.014530 0.0452 BFGS: 525 16:18:31 0.013043 0.0432 BFGS: 526 16:18:31 0.011636 0.0408 BFGS: 527 16:18:31 0.010310 0.0383 BFGS: 528 16:18:31 0.009066 0.0358 BFGS: 529 16:18:31 0.007903 0.0334 BFGS: 530 16:18:31 0.006820 0.0309 BFGS: 531 16:18:31 0.005819 0.0284 BFGS: 532 16:18:31 0.004898 0.0260 BFGS: 533 16:18:31 0.004058 0.0237 BFGS: 534 16:18:31 0.003298 0.0217 BFGS: 535 16:18:31 0.002619 0.0196 BFGS: 536 16:18:31 0.002020 0.0176 BFGS: 537 16:18:31 0.001501 0.0156 BFGS: 538 16:18:31 0.001062 0.0135 BFGS: 539 16:18:31 0.000704 0.0114 BFGS: 540 16:18:31 0.000425 0.0093 BFGS: 541 16:18:31 0.000225 0.0072 BFGS: 542 16:18:31 0.000094 0.0051 BFGS: 543 16:18:31 0.000029 0.0029 BFGS: 544 16:18:31 0.000004 0.0011 BFGS: 545 16:18:31 0.000000 0.0000 BFGS: 546 16:18:31 0.000000 0.0000 Minimization converged after 546 steps. Maximum force component: 1.3783115219433235e-09 eV/Angstrom Maximum stress component: 4.511192320781343e-12 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 = [[5.31288381e-02 5.80630408e-32 6.79234316e-01] [9.46871162e-01 2.66122270e-32 3.20765684e-01] [5.53128838e-01 5.00000000e-01 6.79234316e-01] [4.46871162e-01 5.00000000e-01 3.20765684e-01] [3.87537762e-01 4.83858673e-33 6.35885770e-01] [6.12462238e-01 1.20964668e-32 3.64114230e-01] [8.87537762e-01 5.00000000e-01 6.35885770e-01] [1.12462238e-01 5.00000000e-01 3.64114230e-01] [8.45194822e-01 0.00000000e+00 9.85256857e-01] [1.54805178e-01 2.90315204e-32 1.47431427e-02] [3.45194822e-01 5.00000000e-01 9.85256857e-01] [6.54805178e-01 5.00000000e-01 1.47431427e-02] [2.69223038e-01 0.00000000e+00 3.26394625e-01] [7.30776962e-01 2.90315204e-32 6.73605375e-01] [7.69223038e-01 5.00000000e-01 3.26394625e-01] [2.30776962e-01 5.00000000e-01 6.73605375e-01]] cellpar = Cell([[37.41798590249743, 6.329669843472023e-17, 1.4011420434449042], [1.604579382064475e-17, 10.189712266286238, 2.0884703483180854e-16], [2.6810961786792404, 3.4277049476115146e-16, 16.498936284388034]]) forces = [[-3.70513070e-10 2.80883565e-26 1.37831152e-09] [ 3.70513070e-10 -2.80883565e-26 -1.37831152e-09] [-3.70513070e-10 2.80883565e-26 1.37831152e-09] [ 3.70513070e-10 -2.80883565e-26 -1.37831152e-09] [-3.70513070e-10 2.80883565e-26 1.37831152e-09] [ 3.70513070e-10 -2.80883565e-26 -1.37831152e-09] [-3.70513070e-10 2.80883565e-26 1.37831152e-09] [ 3.70513070e-10 -2.80883565e-26 -1.37831152e-09] [ 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]] stress = [-3.25989517e-13 -4.47396037e-12 -4.51119232e-12 -1.48984815e-30 1.21268355e-12 -1.10760423e-31] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0