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 10:38:19 286.385660 21.390584 BFGS: 1 10:38:19 283.191472 21.108551 BFGS: 2 10:38:19 280.042049 20.830426 BFGS: 3 10:38:20 276.946569 20.556494 BFGS: 4 10:38:20 273.905884 20.287816 BFGS: 5 10:38:20 270.917345 20.025858 BFGS: 6 10:38:20 267.978144 19.768771 BFGS: 7 10:38:20 265.087058 19.517518 BFGS: 8 10:38:20 262.236815 19.269692 BFGS: 9 10:38:20 259.425100 19.026486 BFGS: 10 10:38:20 256.651111 18.795239 BFGS: 11 10:38:21 253.914097 18.566187 BFGS: 12 10:38:21 251.213371 18.339295 BFGS: 13 10:38:21 248.548295 18.114526 BFGS: 14 10:38:21 245.918279 17.891844 BFGS: 15 10:38:21 243.322571 17.674137 BFGS: 16 10:38:21 240.758913 17.460575 BFGS: 17 10:38:21 238.226546 17.249028 BFGS: 18 10:38:22 235.725126 17.041223 BFGS: 19 10:38:22 233.254775 16.836216 BFGS: 20 10:38:22 230.814921 16.635672 BFGS: 21 10:38:22 228.403228 16.437300 BFGS: 22 10:38:22 226.019295 16.240488 BFGS: 23 10:38:22 223.662547 16.045199 BFGS: 24 10:38:22 221.332523 15.851387 BFGS: 25 10:38:22 219.028900 15.660259 BFGS: 26 10:38:22 216.751610 15.472188 BFGS: 27 10:38:23 214.500484 15.287200 BFGS: 28 10:38:23 212.274214 15.104612 BFGS: 29 10:38:23 210.071393 14.924300 BFGS: 30 10:38:23 207.891590 14.745303 BFGS: 31 10:38:23 205.734468 14.568612 BFGS: 32 10:38:23 203.599384 14.393614 BFGS: 33 10:38:23 201.484177 14.219897 BFGS: 34 10:38:23 199.388479 14.047222 BFGS: 35 10:38:24 197.312224 13.875584 BFGS: 36 10:38:24 195.259901 13.705355 BFGS: 37 10:38:24 193.236961 13.538207 BFGS: 38 10:38:24 191.241604 13.375692 BFGS: 39 10:38:24 189.271780 13.215757 BFGS: 40 10:38:24 187.326229 13.057599 BFGS: 41 10:38:24 185.404534 12.901006 BFGS: 42 10:38:24 183.506458 12.762339 BFGS: 43 10:38:24 181.631762 12.627167 BFGS: 44 10:38:25 179.780195 12.493257 BFGS: 45 10:38:25 177.951406 12.360588 BFGS: 46 10:38:25 176.145036 12.229131 BFGS: 47 10:38:25 174.360835 12.098876 BFGS: 48 10:38:25 172.598551 11.969810 BFGS: 49 10:38:25 170.857929 11.841921 BFGS: 50 10:38:25 169.138714 11.715197 BFGS: 51 10:38:25 167.440472 11.589624 BFGS: 52 10:38:25 165.761368 11.465117 BFGS: 53 10:38:26 164.101017 11.341652 BFGS: 54 10:38:26 162.459237 11.219218 BFGS: 55 10:38:26 160.835844 11.097802 BFGS: 56 10:38:26 159.230659 10.977391 BFGS: 57 10:38:26 157.643500 10.857971 BFGS: 58 10:38:26 156.074178 10.739627 BFGS: 59 10:38:26 154.522601 10.622444 BFGS: 60 10:38:26 152.988865 10.506298 BFGS: 61 10:38:26 151.472719 10.391370 BFGS: 62 10:38:27 149.974065 10.277628 BFGS: 63 10:38:27 148.492891 10.164928 BFGS: 64 10:38:27 147.028983 10.053254 BFGS: 65 10:38:27 145.582036 9.943947 BFGS: 66 10:38:27 144.151134 9.837674 BFGS: 67 10:38:27 142.735584 9.732322 BFGS: 68 10:38:27 141.335228 9.627874 BFGS: 69 10:38:27 139.949897 9.524726 BFGS: 70 10:38:27 138.579297 9.425142 BFGS: 71 10:38:28 137.223121 9.327434 BFGS: 72 10:38:28 135.881403 9.230520 BFGS: 73 10:38:28 134.554012 9.134387 BFGS: 74 10:38:28 133.240818 9.039023 BFGS: 75 10:38:28 131.941576 8.946357 BFGS: 76 10:38:28 130.655937 8.855021 BFGS: 77 10:38:28 129.383186 8.764344 BFGS: 78 10:38:28 128.123426 8.674320 BFGS: 79 10:38:29 126.876548 8.586024 BFGS: 80 10:38:29 125.642104 8.500023 BFGS: 81 10:38:29 124.419192 8.415959 BFGS: 82 10:38:29 123.207413 8.335236 BFGS: 83 10:38:29 122.006218 8.255408 BFGS: 84 10:38:29 120.815336 8.176109 BFGS: 85 10:38:29 119.634675 8.097278 BFGS: 86 10:38:29 118.464105 8.018910 BFGS: 87 10:38:29 117.303649 7.942112 BFGS: 88 10:38:30 116.152976 7.866218 BFGS: 89 10:38:30 115.011943 7.790714 BFGS: 90 10:38:30 113.880406 7.716429 BFGS: 91 10:38:30 112.758177 7.642906 BFGS: 92 10:38:30 111.645154 7.569821 BFGS: 93 10:38:30 110.541238 7.497164 BFGS: 94 10:38:30 109.446336 7.424922 BFGS: 95 10:38:30 108.360352 7.353086 BFGS: 96 10:38:30 107.283196 7.281645 BFGS: 97 10:38:31 106.214780 7.210588 BFGS: 98 10:38:31 105.155017 7.139903 BFGS: 99 10:38:31 104.103825 7.069580 BFGS: 100 10:38:31 103.061125 6.999609 BFGS: 101 10:38:31 102.026843 6.929978 BFGS: 102 10:38:31 101.000895 6.860678 BFGS: 103 10:38:31 99.983108 6.791908 BFGS: 104 10:38:31 98.972999 6.723874 BFGS: 105 10:38:31 97.970124 6.656198 BFGS: 106 10:38:32 96.974412 6.588864 BFGS: 107 10:38:32 95.985785 6.521990 BFGS: 108 10:38:32 95.004928 6.455513 BFGS: 109 10:38:32 94.031976 6.389398 BFGS: 110 10:38:32 93.066884 6.323629 BFGS: 111 10:38:32 92.109613 6.258192 BFGS: 112 10:38:32 91.160121 6.193073 BFGS: 113 10:38:32 90.218287 6.128263 BFGS: 114 10:38:32 89.284047 6.063749 BFGS: 115 10:38:32 88.357364 5.999526 BFGS: 116 10:38:32 87.438115 5.936149 BFGS: 117 10:38:33 86.525347 5.873278 BFGS: 118 10:38:33 85.617855 5.810542 BFGS: 119 10:38:33 84.715556 5.747933 BFGS: 120 10:38:33 83.818457 5.685446 BFGS: 121 10:38:33 82.926584 5.623078 BFGS: 122 10:38:33 82.039985 5.560828 BFGS: 123 10:38:33 81.159435 5.498747 BFGS: 124 10:38:33 80.285799 5.436892 BFGS: 125 10:38:33 79.419204 5.375269 BFGS: 126 10:38:33 78.559793 5.313888 BFGS: 127 10:38:34 77.707722 5.252757 BFGS: 128 10:38:34 76.863163 5.191888 BFGS: 129 10:38:34 76.026298 5.131293 BFGS: 130 10:38:34 75.197304 5.071881 BFGS: 131 10:38:34 74.376295 5.013875 BFGS: 132 10:38:34 73.563507 4.956207 BFGS: 133 10:38:34 72.759139 4.898890 BFGS: 134 10:38:34 71.963393 4.847938 BFGS: 135 10:38:34 71.176471 4.799025 BFGS: 136 10:38:35 70.398576 4.750223 BFGS: 137 10:38:35 69.629903 4.701532 BFGS: 138 10:38:35 68.870645 4.652955 BFGS: 139 10:38:35 68.120980 4.604493 BFGS: 140 10:38:35 67.381080 4.556152 BFGS: 141 10:38:35 66.651097 4.507936 BFGS: 142 10:38:35 65.931170 4.459853 BFGS: 143 10:38:35 65.221420 4.411909 BFGS: 144 10:38:35 64.521945 4.364113 BFGS: 145 10:38:35 63.832826 4.316473 BFGS: 146 10:38:36 63.154117 4.268999 BFGS: 147 10:38:36 62.485853 4.221735 BFGS: 148 10:38:36 61.828052 4.174802 BFGS: 149 10:38:36 61.180781 4.128079 BFGS: 150 10:38:36 60.543997 4.081575 BFGS: 151 10:38:36 59.917634 4.035303 BFGS: 152 10:38:36 59.301276 3.991467 BFGS: 153 10:38:36 58.693800 3.949069 BFGS: 154 10:38:36 58.094770 3.907004 BFGS: 155 10:38:37 57.504141 3.865224 BFGS: 156 10:38:37 56.921908 3.823674 BFGS: 157 10:38:37 56.347989 3.782358 BFGS: 158 10:38:37 55.782288 3.741283 BFGS: 159 10:38:37 55.224702 3.700453 BFGS: 160 10:38:37 54.675115 3.659874 BFGS: 161 10:38:37 54.133405 3.619549 BFGS: 162 10:38:37 53.599443 3.579482 BFGS: 163 10:38:37 53.073095 3.539678 BFGS: 164 10:38:37 52.554183 3.501588 BFGS: 165 10:38:38 52.042390 3.465682 BFGS: 166 10:38:38 51.537535 3.431326 BFGS: 167 10:38:38 51.039455 3.398157 BFGS: 168 10:38:38 50.547869 3.367624 BFGS: 169 10:38:38 50.062789 3.337240 BFGS: 170 10:38:38 49.584070 3.307005 BFGS: 171 10:38:38 49.111570 3.276918 BFGS: 172 10:38:38 48.645152 3.246978 BFGS: 173 10:38:38 48.184683 3.217185 BFGS: 174 10:38:38 47.730037 3.187539 BFGS: 175 10:38:39 47.281087 3.158142 BFGS: 176 10:38:39 46.837671 3.129545 BFGS: 177 10:38:39 46.399469 3.103203 BFGS: 178 10:38:39 45.966186 3.078593 BFGS: 179 10:38:39 45.537678 3.054770 BFGS: 180 10:38:39 45.113558 3.031229 BFGS: 181 10:38:39 44.693617 3.007792 BFGS: 182 10:38:39 44.277621 2.984453 BFGS: 183 10:38:39 43.865502 2.961213 BFGS: 184 10:38:40 43.457193 2.938192 BFGS: 185 10:38:40 43.052608 2.915499 BFGS: 186 10:38:40 42.651693 2.892905 BFGS: 187 10:38:40 42.254391 2.870410 BFGS: 188 10:38:40 41.860648 2.848013 BFGS: 189 10:38:40 41.470412 2.825713 BFGS: 190 10:38:40 41.083632 2.803509 BFGS: 191 10:38:40 40.700261 2.781402 BFGS: 192 10:38:40 40.320252 2.759390 BFGS: 193 10:38:40 39.943560 2.737473 BFGS: 194 10:38:41 39.570063 2.715870 BFGS: 195 10:38:41 39.199589 2.694348 BFGS: 196 10:38:41 38.832100 2.672906 BFGS: 197 10:38:41 38.467560 2.651546 BFGS: 198 10:38:41 38.105934 2.630267 BFGS: 199 10:38:41 37.747190 2.609070 BFGS: 200 10:38:41 37.391295 2.587955 BFGS: 201 10:38:41 37.038220 2.566923 BFGS: 202 10:38:41 36.687937 2.545974 BFGS: 203 10:38:41 36.340416 2.525108 BFGS: 204 10:38:42 35.995631 2.504325 BFGS: 205 10:38:42 35.653558 2.483626 BFGS: 206 10:38:42 35.314172 2.463009 BFGS: 207 10:38:42 34.977450 2.442476 BFGS: 208 10:38:42 34.643368 2.422026 BFGS: 209 10:38:42 34.311904 2.401928 BFGS: 210 10:38:42 33.983025 2.382441 BFGS: 211 10:38:42 33.656733 2.363034 BFGS: 212 10:38:42 33.333011 2.343705 BFGS: 213 10:38:42 33.011840 2.324455 BFGS: 214 10:38:43 32.693205 2.305283 BFGS: 215 10:38:43 32.377089 2.286190 BFGS: 216 10:38:43 32.063476 2.267175 BFGS: 217 10:38:43 31.752351 2.248238 BFGS: 218 10:38:43 31.443701 2.229380 BFGS: 219 10:38:43 31.137512 2.210599 BFGS: 220 10:38:43 30.833771 2.191896 BFGS: 221 10:38:43 30.532466 2.173271 BFGS: 222 10:38:44 30.233583 2.154723 BFGS: 223 10:38:44 29.937112 2.136253 BFGS: 224 10:38:44 29.643041 2.117861 BFGS: 225 10:38:44 29.351360 2.099545 BFGS: 226 10:38:44 29.062058 2.081307 BFGS: 227 10:38:44 28.775124 2.063146 BFGS: 228 10:38:44 28.490549 2.045062 BFGS: 229 10:38:44 28.208323 2.027055 BFGS: 230 10:38:44 27.928430 2.009530 BFGS: 231 10:38:44 27.650843 1.992526 BFGS: 232 10:38:45 27.375574 1.975606 BFGS: 233 10:38:45 27.102610 1.958769 BFGS: 234 10:38:45 26.831938 1.942016 BFGS: 235 10:38:45 26.563543 1.925347 BFGS: 236 10:38:45 26.297413 1.908761 BFGS: 237 10:38:45 26.033536 1.892259 BFGS: 238 10:38:45 25.771898 1.875842 BFGS: 239 10:38:45 25.512488 1.859509 BFGS: 240 10:38:45 25.255293 1.843260 BFGS: 241 10:38:45 25.000301 1.827096 BFGS: 242 10:38:46 24.747499 1.811016 BFGS: 243 10:38:46 24.496876 1.795021 BFGS: 244 10:38:46 24.248420 1.779112 BFGS: 245 10:38:46 24.002119 1.763288 BFGS: 246 10:38:46 23.757960 1.747549 BFGS: 247 10:38:46 23.515933 1.731896 BFGS: 248 10:38:46 23.276026 1.716329 BFGS: 249 10:38:46 23.038226 1.700847 BFGS: 250 10:38:46 22.802523 1.685452 BFGS: 251 10:38:47 22.568904 1.670143 BFGS: 252 10:38:47 22.337359 1.654921 BFGS: 253 10:38:47 22.107875 1.639786 BFGS: 254 10:38:47 21.880435 1.624907 BFGS: 255 10:38:47 21.655012 1.610267 BFGS: 256 10:38:47 21.431612 1.595709 BFGS: 257 10:38:47 21.210222 1.581234 BFGS: 258 10:38:47 20.990832 1.566839 BFGS: 259 10:38:47 20.773430 1.552527 BFGS: 260 10:38:47 20.558005 1.538295 BFGS: 261 10:38:48 20.344547 1.524145 BFGS: 262 10:38:48 20.133045 1.510076 BFGS: 263 10:38:48 19.923487 1.496088 BFGS: 264 10:38:48 19.715864 1.482180 BFGS: 265 10:38:48 19.510165 1.468353 BFGS: 266 10:38:48 19.306380 1.454606 BFGS: 267 10:38:48 19.104497 1.440940 BFGS: 268 10:38:48 18.904465 1.427607 BFGS: 269 10:38:48 18.706206 1.414379 BFGS: 270 10:38:48 18.509707 1.401220 BFGS: 271 10:38:49 18.314958 1.388130 BFGS: 272 10:38:49 18.121951 1.375111 BFGS: 273 10:38:49 17.930675 1.362161 BFGS: 274 10:38:49 17.741120 1.349280 BFGS: 275 10:38:49 17.553278 1.336470 BFGS: 276 10:38:49 17.367139 1.323728 BFGS: 277 10:38:49 17.182694 1.311056 BFGS: 278 10:38:49 16.999934 1.298453 BFGS: 279 10:38:49 16.818849 1.285919 BFGS: 280 10:38:49 16.639432 1.273454 BFGS: 281 10:38:50 16.461663 1.261621 BFGS: 282 10:38:50 16.285486 1.250641 BFGS: 283 10:38:50 16.110902 1.239736 BFGS: 284 10:38:50 15.937898 1.228907 BFGS: 285 10:38:50 15.766464 1.218152 BFGS: 286 10:38:50 15.596587 1.207470 BFGS: 287 10:38:50 15.428258 1.196861 BFGS: 288 10:38:50 15.261464 1.186324 BFGS: 289 10:38:50 15.096196 1.175858 BFGS: 290 10:38:50 14.932442 1.165462 BFGS: 291 10:38:51 14.770193 1.155135 BFGS: 292 10:38:51 14.609438 1.144877 BFGS: 293 10:38:51 14.450167 1.134687 BFGS: 294 10:38:51 14.292370 1.124563 BFGS: 295 10:38:51 14.136038 1.114506 BFGS: 296 10:38:51 13.981160 1.104515 BFGS: 297 10:38:51 13.827727 1.094589 BFGS: 298 10:38:51 13.675729 1.084726 BFGS: 299 10:38:51 13.525156 1.074928 BFGS: 300 10:38:51 13.376001 1.065192 BFGS: 301 10:38:52 13.228252 1.055518 BFGS: 302 10:38:52 13.081901 1.045906 BFGS: 303 10:38:52 12.936932 1.036355 BFGS: 304 10:38:52 12.793200 1.026863 BFGS: 305 10:38:52 12.650626 1.017428 BFGS: 306 10:38:52 12.509204 1.008049 BFGS: 307 10:38:52 12.368927 0.998725 BFGS: 308 10:38:52 12.229787 0.989457 BFGS: 309 10:38:52 12.091778 0.980242 BFGS: 310 10:38:52 11.954892 0.971082 BFGS: 311 10:38:53 11.819124 0.961975 BFGS: 312 10:38:53 11.684465 0.952921 BFGS: 313 10:38:53 11.550911 0.943919 BFGS: 314 10:38:53 11.418454 0.934970 BFGS: 315 10:38:53 11.287082 0.926084 BFGS: 316 10:38:53 11.156730 0.917262 BFGS: 317 10:38:53 11.027367 0.908492 BFGS: 318 10:38:53 10.898988 0.899775 BFGS: 319 10:38:53 10.771586 0.891665 BFGS: 320 10:38:53 10.645155 0.884879 BFGS: 321 10:38:54 10.519689 0.878113 BFGS: 322 10:38:54 10.395159 0.871365 BFGS: 323 10:38:54 10.271526 0.864641 BFGS: 324 10:38:54 10.148783 0.857942 BFGS: 325 10:38:54 10.026922 0.851267 BFGS: 326 10:38:54 9.905936 0.844615 BFGS: 327 10:38:54 9.785817 0.837988 BFGS: 328 10:38:54 9.666558 0.831383 BFGS: 329 10:38:54 9.548130 0.824801 BFGS: 330 10:38:54 9.430513 0.818245 BFGS: 331 10:38:54 9.313701 0.811713 BFGS: 332 10:38:55 9.197688 0.805206 BFGS: 333 10:38:55 9.082468 0.798724 BFGS: 334 10:38:55 8.968034 0.792265 BFGS: 335 10:38:55 8.854382 0.785830 BFGS: 336 10:38:55 8.741507 0.779418 BFGS: 337 10:38:55 8.629403 0.773029 BFGS: 338 10:38:55 8.518066 0.766662 BFGS: 339 10:38:55 8.407491 0.760318 BFGS: 340 10:38:55 8.297675 0.753995 BFGS: 341 10:38:55 8.188612 0.747694 BFGS: 342 10:38:56 8.080300 0.741414 BFGS: 343 10:38:56 7.972735 0.735154 BFGS: 344 10:38:56 7.865913 0.728915 BFGS: 345 10:38:56 7.759832 0.722697 BFGS: 346 10:38:56 7.654488 0.716498 BFGS: 347 10:38:56 7.549880 0.710319 BFGS: 348 10:38:56 7.446005 0.704159 BFGS: 349 10:38:56 7.342861 0.698018 BFGS: 350 10:38:56 7.240446 0.691896 BFGS: 351 10:38:56 7.138758 0.685793 BFGS: 352 10:38:56 7.037797 0.679708 BFGS: 353 10:38:57 6.937560 0.673641 BFGS: 354 10:38:57 6.838047 0.667593 BFGS: 355 10:38:57 6.739257 0.661562 BFGS: 356 10:38:57 6.641190 0.655548 BFGS: 357 10:38:57 6.543846 0.649552 BFGS: 358 10:38:57 6.447224 0.643572 BFGS: 359 10:38:57 6.351324 0.637610 BFGS: 360 10:38:57 6.256147 0.631665 BFGS: 361 10:38:57 6.161693 0.625736 BFGS: 362 10:38:57 6.067964 0.619824 BFGS: 363 10:38:58 5.974959 0.613928 BFGS: 364 10:38:58 5.882680 0.608049 BFGS: 365 10:38:58 5.791128 0.602185 BFGS: 366 10:38:58 5.700305 0.596338 BFGS: 367 10:38:58 5.610213 0.590507 BFGS: 368 10:38:58 5.520852 0.584691 BFGS: 369 10:38:58 5.432225 0.578892 BFGS: 370 10:38:58 5.344335 0.573108 BFGS: 371 10:38:58 5.257182 0.567340 BFGS: 372 10:38:58 5.170770 0.561587 BFGS: 373 10:38:58 5.085101 0.555851 BFGS: 374 10:38:59 5.000177 0.550130 BFGS: 375 10:38:59 4.916002 0.544424 BFGS: 376 10:38:59 4.832578 0.538734 BFGS: 377 10:38:59 4.749907 0.533060 BFGS: 378 10:38:59 4.667994 0.527401 BFGS: 379 10:38:59 4.586840 0.521758 BFGS: 380 10:38:59 4.506449 0.516131 BFGS: 381 10:38:59 4.426825 0.510519 BFGS: 382 10:38:59 4.347970 0.504924 BFGS: 383 10:38:59 4.269888 0.499344 BFGS: 384 10:39:00 4.192581 0.493779 BFGS: 385 10:39:00 4.116054 0.488231 BFGS: 386 10:39:00 4.040310 0.482699 BFGS: 387 10:39:00 3.965352 0.477183 BFGS: 388 10:39:00 3.891183 0.471683 BFGS: 389 10:39:00 3.817806 0.466200 BFGS: 390 10:39:00 3.745226 0.461625 BFGS: 391 10:39:00 3.673445 0.457614 BFGS: 392 10:39:01 3.602466 0.453606 BFGS: 393 10:39:01 3.532293 0.449602 BFGS: 394 10:39:01 3.462929 0.445602 BFGS: 395 10:39:01 3.394376 0.441604 BFGS: 396 10:39:01 3.326639 0.437609 BFGS: 397 10:39:01 3.259719 0.433617 BFGS: 398 10:39:01 3.193619 0.429626 BFGS: 399 10:39:01 3.128337 0.425787 BFGS: 400 10:39:02 3.063869 0.422003 BFGS: 401 10:39:02 3.000219 0.418220 BFGS: 402 10:39:02 2.937389 0.414439 BFGS: 403 10:39:02 2.875381 0.410659 BFGS: 404 10:39:02 2.814196 0.406880 BFGS: 405 10:39:02 2.753834 0.403101 BFGS: 406 10:39:02 2.694298 0.399323 BFGS: 407 10:39:02 2.635587 0.395545 BFGS: 408 10:39:02 2.577702 0.391768 BFGS: 409 10:39:03 2.520645 0.387991 BFGS: 410 10:39:03 2.464414 0.384214 BFGS: 411 10:39:03 2.409011 0.380436 BFGS: 412 10:39:03 2.354434 0.376659 BFGS: 413 10:39:03 2.300684 0.372882 BFGS: 414 10:39:03 2.247761 0.369104 BFGS: 415 10:39:03 2.195663 0.365326 BFGS: 416 10:39:03 2.144390 0.361548 BFGS: 417 10:39:04 2.093940 0.357769 BFGS: 418 10:39:04 2.044312 0.353990 BFGS: 419 10:39:04 1.995505 0.350211 BFGS: 420 10:39:04 1.947517 0.346453 BFGS: 421 10:39:04 1.900292 0.342919 BFGS: 422 10:39:04 1.853788 0.339385 BFGS: 423 10:39:04 1.808003 0.335852 BFGS: 424 10:39:04 1.762934 0.332318 BFGS: 425 10:39:04 1.718579 0.328784 BFGS: 426 10:39:05 1.674936 0.325251 BFGS: 427 10:39:05 1.632001 0.321718 BFGS: 428 10:39:05 1.589774 0.318185 BFGS: 429 10:39:05 1.548250 0.314652 BFGS: 430 10:39:05 1.507428 0.311120 BFGS: 431 10:39:05 1.467305 0.307588 BFGS: 432 10:39:05 1.427878 0.304056 BFGS: 433 10:39:05 1.389144 0.300525 BFGS: 434 10:39:05 1.351100 0.296994 BFGS: 435 10:39:05 1.313744 0.293464 BFGS: 436 10:39:06 1.277073 0.289934 BFGS: 437 10:39:06 1.241083 0.286405 BFGS: 438 10:39:06 1.205772 0.282877 BFGS: 439 10:39:06 1.171137 0.279350 BFGS: 440 10:39:06 1.137173 0.275823 BFGS: 441 10:39:06 1.103879 0.272298 BFGS: 442 10:39:06 1.071251 0.268773 BFGS: 443 10:39:06 1.039286 0.265250 BFGS: 444 10:39:06 1.007980 0.261727 BFGS: 445 10:39:06 0.977330 0.258206 BFGS: 446 10:39:07 0.947332 0.254686 BFGS: 447 10:39:07 0.917983 0.251168 BFGS: 448 10:39:07 0.889280 0.247650 BFGS: 449 10:39:07 0.861219 0.244134 BFGS: 450 10:39:07 0.833796 0.240620 BFGS: 451 10:39:07 0.807008 0.237107 BFGS: 452 10:39:07 0.780851 0.233595 BFGS: 453 10:39:07 0.755320 0.230085 BFGS: 454 10:39:07 0.730392 0.226580 BFGS: 455 10:39:07 0.706057 0.223077 BFGS: 456 10:39:08 0.682314 0.219575 BFGS: 457 10:39:08 0.659156 0.216075 BFGS: 458 10:39:08 0.636546 0.212579 BFGS: 459 10:39:08 0.614467 0.209084 BFGS: 460 10:39:08 0.592915 0.205590 BFGS: 461 10:39:08 0.571885 0.202099 BFGS: 462 10:39:08 0.551371 0.198608 BFGS: 463 10:39:08 0.531369 0.195120 BFGS: 464 10:39:08 0.511873 0.191632 BFGS: 465 10:39:08 0.492879 0.188147 BFGS: 466 10:39:09 0.474381 0.184663 BFGS: 467 10:39:09 0.456374 0.181180 BFGS: 468 10:39:09 0.438853 0.177698 BFGS: 469 10:39:09 0.421813 0.174218 BFGS: 470 10:39:09 0.405243 0.170742 BFGS: 471 10:39:09 0.389091 0.167273 BFGS: 472 10:39:09 0.373360 0.163812 BFGS: 473 10:39:09 0.358048 0.160360 BFGS: 474 10:39:09 0.343150 0.156915 BFGS: 475 10:39:10 0.328662 0.153479 BFGS: 476 10:39:10 0.314580 0.150051 BFGS: 477 10:39:10 0.300901 0.146631 BFGS: 478 10:39:10 0.287620 0.143219 BFGS: 479 10:39:10 0.274734 0.139816 BFGS: 480 10:39:10 0.262242 0.136421 BFGS: 481 10:39:10 0.250140 0.133036 BFGS: 482 10:39:10 0.238424 0.129661 BFGS: 483 10:39:10 0.227089 0.126294 BFGS: 484 10:39:10 0.216132 0.122937 BFGS: 485 10:39:10 0.205548 0.119589 BFGS: 486 10:39:11 0.195333 0.116250 BFGS: 487 10:39:11 0.185483 0.112921 BFGS: 488 10:39:11 0.175994 0.109601 BFGS: 489 10:39:11 0.166858 0.106290 BFGS: 490 10:39:11 0.158055 0.102988 BFGS: 491 10:39:11 0.149579 0.099694 BFGS: 492 10:39:11 0.141425 0.096409 BFGS: 493 10:39:11 0.133591 0.093131 BFGS: 494 10:39:11 0.126072 0.089863 BFGS: 495 10:39:11 0.118866 0.086602 BFGS: 496 10:39:11 0.111967 0.084269 BFGS: 497 10:39:12 0.105373 0.083816 BFGS: 498 10:39:12 0.099080 0.083295 BFGS: 499 10:39:12 0.093083 0.082702 BFGS: 500 10:39:12 0.087379 0.082038 BFGS: 501 10:39:12 0.081963 0.081299 BFGS: 502 10:39:12 0.076831 0.080484 BFGS: 503 10:39:12 0.071974 0.079589 BFGS: 504 10:39:12 0.067378 0.078616 BFGS: 505 10:39:12 0.063038 0.077562 BFGS: 506 10:39:12 0.058949 0.075774 BFGS: 507 10:39:13 0.055095 0.072540 BFGS: 508 10:39:13 0.051474 0.069391 BFGS: 509 10:39:13 0.048082 0.066336 BFGS: 510 10:39:13 0.044914 0.063389 BFGS: 511 10:39:13 0.041964 0.062738 BFGS: 512 10:39:13 0.039208 0.063844 BFGS: 513 10:39:13 0.036590 0.064833 BFGS: 514 10:39:13 0.034110 0.065709 BFGS: 515 10:39:13 0.031763 0.066078 BFGS: 516 10:39:13 0.029503 0.063310 BFGS: 517 10:39:13 0.027330 0.060562 BFGS: 518 10:39:14 0.025244 0.057833 BFGS: 519 10:39:14 0.023243 0.055125 BFGS: 520 10:39:14 0.021329 0.052438 BFGS: 521 10:39:14 0.019501 0.049774 BFGS: 522 10:39:14 0.017758 0.047870 BFGS: 523 10:39:14 0.016101 0.046577 BFGS: 524 10:39:14 0.014530 0.045248 BFGS: 525 10:39:14 0.013043 0.043239 BFGS: 526 10:39:14 0.011636 0.040771 BFGS: 527 10:39:14 0.010310 0.038304 BFGS: 528 10:39:15 0.009066 0.035838 BFGS: 529 10:39:15 0.007903 0.033372 BFGS: 530 10:39:15 0.006820 0.030908 BFGS: 531 10:39:15 0.005819 0.028444 BFGS: 532 10:39:15 0.004898 0.025980 BFGS: 533 10:39:15 0.004058 0.023704 BFGS: 534 10:39:15 0.003298 0.021679 BFGS: 535 10:39:15 0.002619 0.019647 BFGS: 536 10:39:15 0.002020 0.017606 BFGS: 537 10:39:15 0.001501 0.015556 BFGS: 538 10:39:15 0.001062 0.013494 BFGS: 539 10:39:15 0.000704 0.011418 BFGS: 540 10:39:15 0.000425 0.009324 BFGS: 541 10:39:16 0.000225 0.007204 BFGS: 542 10:39:16 0.000094 0.005063 BFGS: 543 10:39:16 0.000029 0.002898 BFGS: 544 10:39:16 0.000004 0.001105 BFGS: 545 10:39:16 0.000000 0.000003 BFGS: 546 10:39:16 0.000000 0.000000 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