element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 15:56:51 -150.453689 14.329541 BFGS: 1 15:56:52 -159.092608 14.123458 BFGS: 2 15:56:52 -166.130512 13.670716 BFGS: 3 15:56:53 -173.082610 13.050331 BFGS: 4 15:56:54 -180.062910 12.236069 BFGS: 5 15:56:54 -186.970799 11.326658 BFGS: 6 15:56:54 -193.763795 10.406830 BFGS: 7 15:56:54 -200.417160 9.492669 BFGS: 8 15:56:55 -206.962723 8.648716 BFGS: 9 15:56:55 -212.806478 7.978222 BFGS: 10 15:56:55 -218.384667 7.788996 BFGS: 11 15:56:55 -223.808369 7.458276 BFGS: 12 15:56:55 -228.732846 6.831383 BFGS: 13 15:56:55 -233.156145 6.016465 BFGS: 14 15:56:56 -237.028326 5.277217 BFGS: 15 15:56:56 -240.483299 4.805737 BFGS: 16 15:56:56 -243.489787 4.240463 BFGS: 17 15:56:56 -246.223447 3.797821 BFGS: 18 15:56:56 -248.625862 3.229071 BFGS: 19 15:56:57 -250.817133 2.763045 BFGS: 20 15:56:57 -252.766718 2.346520 BFGS: 21 15:56:57 -254.465272 1.968651 BFGS: 22 15:56:57 -255.874936 1.497508 BFGS: 23 15:56:57 -257.025327 1.174245 BFGS: 24 15:56:57 -257.889289 0.822376 BFGS: 25 15:56:58 -258.411679 1.038238 BFGS: 26 15:56:58 -258.590861 1.289124 BFGS: 27 15:56:58 -258.773152 1.403661 BFGS: 28 15:56:58 -259.108609 1.426733 BFGS: 29 15:56:58 -259.385669 1.372564 BFGS: 30 15:56:58 -259.634429 1.316562 BFGS: 31 15:56:58 -259.860779 1.247389 BFGS: 32 15:56:58 -260.067163 1.168239 BFGS: 33 15:56:58 -260.255730 1.080521 BFGS: 34 15:56:59 -260.428663 0.988530 BFGS: 35 15:56:59 -260.588219 0.893119 BFGS: 36 15:56:59 -260.736418 0.778802 BFGS: 37 15:56:59 -260.856857 0.603305 BFGS: 38 15:56:59 -260.960397 0.479832 BFGS: 39 15:56:59 -261.050544 0.633593 BFGS: 40 15:57:00 -261.135317 0.748503 BFGS: 41 15:57:00 -261.217411 0.867372 BFGS: 42 15:57:00 -261.302422 0.945990 BFGS: 43 15:57:00 -261.392515 1.012905 BFGS: 44 15:57:00 -261.489798 1.047296 BFGS: 45 15:57:00 -261.594905 1.064205 BFGS: 46 15:57:01 -261.708499 1.052629 BFGS: 47 15:57:01 -261.830949 1.019678 BFGS: 48 15:57:01 -261.962552 0.954064 BFGS: 49 15:57:01 -262.103426 0.854535 BFGS: 50 15:57:01 -262.251231 0.683301 BFGS: 51 15:57:01 -262.338230 0.539370 BFGS: 52 15:57:01 -262.395341 0.419897 BFGS: 53 15:57:01 -262.460014 0.372559 BFGS: 54 15:57:01 -262.546583 0.349109 BFGS: 55 15:57:02 -262.671743 0.445602 BFGS: 56 15:57:02 -262.777380 0.548330 BFGS: 57 15:57:02 -262.859789 0.582668 BFGS: 58 15:57:02 -262.939945 0.600200 BFGS: 59 15:57:02 -263.029340 0.574792 BFGS: 60 15:57:03 -263.120501 0.493281 BFGS: 61 15:57:03 -263.213632 0.368986 BFGS: 62 15:57:03 -263.300196 0.243414 BFGS: 63 15:57:03 -263.366879 0.242996 BFGS: 64 15:57:03 -263.405364 0.309455 BFGS: 65 15:57:04 -263.439695 0.335358 BFGS: 66 15:57:04 -263.470514 0.326672 BFGS: 67 15:57:04 -263.535409 0.345680 BFGS: 68 15:57:04 -263.621405 0.330075 BFGS: 69 15:57:04 -263.699824 0.310680 BFGS: 70 15:57:04 -263.751675 0.322456 BFGS: 71 15:57:04 -263.791573 0.289792 BFGS: 72 15:57:04 -263.804023 0.186810 BFGS: 73 15:57:05 -263.826503 0.200472 BFGS: 74 15:57:05 -263.846749 0.248688 BFGS: 75 15:57:05 -263.879142 0.281467 BFGS: 76 15:57:05 -263.925825 0.337102 BFGS: 77 15:57:05 -263.981715 0.289461 BFGS: 78 15:57:05 -264.023858 0.254632 BFGS: 79 15:57:05 -264.056996 0.250282 BFGS: 80 15:57:05 -264.079659 0.251462 BFGS: 81 15:57:05 -264.092021 0.242248 BFGS: 82 15:57:06 -264.097124 0.234768 BFGS: 83 15:57:06 -264.104516 0.206696 BFGS: 84 15:57:06 -264.115642 0.162869 BFGS: 85 15:57:06 -264.127653 0.117825 BFGS: 86 15:57:06 -264.170624 0.256267 BFGS: 87 15:57:06 -264.388997 0.783420 BFGS: 88 15:57:06 -265.026619 1.733298 BFGS: 89 15:57:07 -265.145101 5.163812 BFGS: 90 15:57:07 -265.198269 3.086858 BFGS: 91 15:57:07 -265.749578 2.508580 BFGS: 92 15:57:07 -266.069003 1.443284 BFGS: 93 15:57:07 -266.459790 1.275412 BFGS: 94 15:57:07 -266.687796 1.288159 BFGS: 95 15:57:07 -266.873068 1.467334 BFGS: 96 15:57:07 -267.072123 0.553682 BFGS: 97 15:57:07 -267.154300 0.534393 BFGS: 98 15:57:08 -267.197740 0.557093 BFGS: 99 15:57:08 -267.291542 0.410514 BFGS: 100 15:57:08 -267.327740 0.233248 BFGS: 101 15:57:08 -267.359842 0.275546 BFGS: 102 15:57:08 -267.399748 0.398843 BFGS: 103 15:57:08 -267.432415 0.383928 BFGS: 104 15:57:08 -267.460353 0.295893 BFGS: 105 15:57:08 -267.480220 0.204156 BFGS: 106 15:57:08 -267.489231 0.225871 BFGS: 107 15:57:09 -267.491764 0.227072 BFGS: 108 15:57:09 -267.499178 0.226699 BFGS: 109 15:57:09 -267.507261 0.225249 BFGS: 110 15:57:09 -267.524361 0.222168 BFGS: 111 15:57:09 -267.538645 0.235008 BFGS: 112 15:57:09 -267.552206 0.237655 BFGS: 113 15:57:09 -267.565009 0.229811 BFGS: 114 15:57:09 -267.577021 0.214901 BFGS: 115 15:57:10 -267.588083 0.196010 BFGS: 116 15:57:10 -267.598148 0.180359 BFGS: 117 15:57:10 -267.607165 0.169564 BFGS: 118 15:57:10 -267.615159 0.158159 BFGS: 119 15:57:10 -267.622174 0.146380 BFGS: 120 15:57:10 -267.628307 0.134366 BFGS: 121 15:57:10 -267.633674 0.123855 BFGS: 122 15:57:10 -267.638423 0.125205 BFGS: 123 15:57:10 -267.642716 0.126849 BFGS: 124 15:57:11 -267.646723 0.128822 BFGS: 125 15:57:11 -267.650606 0.131143 BFGS: 126 15:57:11 -267.654506 0.133817 BFGS: 127 15:57:11 -267.658536 0.136832 BFGS: 128 15:57:11 -267.662773 0.140168 BFGS: 129 15:57:11 -267.667261 0.143790 BFGS: 130 15:57:11 -267.672019 0.147664 BFGS: 131 15:57:11 -267.677042 0.151744 BFGS: 132 15:57:11 -267.682308 0.155981 BFGS: 133 15:57:11 -267.687767 0.160297 BFGS: 134 15:57:11 -267.693270 0.164453 BFGS: 135 15:57:11 -267.698931 0.168822 BFGS: 136 15:57:11 -267.704827 0.173187 BFGS: 137 15:57:11 -267.711032 0.177672 BFGS: 138 15:57:11 -267.717606 0.182179 BFGS: 139 15:57:11 -267.724620 0.189623 BFGS: 140 15:57:11 -267.732139 0.200904 BFGS: 141 15:57:11 -267.740247 0.212874 BFGS: 142 15:57:11 -267.749039 0.225318 BFGS: 143 15:57:11 -267.758645 0.244275 BFGS: 144 15:57:12 -267.769219 0.266181 BFGS: 145 15:57:12 -267.780984 0.290706 BFGS: 146 15:57:12 -267.794214 0.316531 BFGS: 147 15:57:12 -267.809314 0.346093 BFGS: 148 15:57:12 -267.826792 0.376905 BFGS: 149 15:57:12 -267.847403 0.413361 BFGS: 150 15:57:12 -267.872074 0.449926 BFGS: 151 15:57:12 -267.902162 0.495183 BFGS: 152 15:57:12 -267.939070 0.535144 BFGS: 153 15:57:12 -267.984754 0.588581 BFGS: 154 15:57:12 -268.039876 0.616865 BFGS: 155 15:57:12 -268.105957 0.678746 BFGS: 156 15:57:12 -268.160557 0.899548 BFGS: 157 15:57:12 -268.241211 0.791340 BFGS: 158 15:57:12 -268.313177 0.718386 BFGS: 159 15:57:12 -268.379552 0.624163 BFGS: 160 15:57:12 -268.436788 0.541215 BFGS: 161 15:57:12 -268.484978 0.533538 BFGS: 162 15:57:12 -268.525826 0.533400 BFGS: 163 15:57:12 -268.562702 0.523857 BFGS: 164 15:57:12 -268.597115 0.520364 BFGS: 165 15:57:12 -268.628876 0.511386 BFGS: 166 15:57:12 -268.658654 0.506466 BFGS: 167 15:57:12 -268.686259 0.499625 BFGS: 168 15:57:12 -268.712001 0.492933 BFGS: 169 15:57:12 -268.735944 0.487939 BFGS: 170 15:57:13 -268.758158 0.480935 BFGS: 171 15:57:13 -268.778837 0.476584 BFGS: 172 15:57:13 -268.797987 0.473605 BFGS: 173 15:57:13 -268.815825 0.474914 BFGS: 174 15:57:13 -268.832374 0.477013 BFGS: 175 15:57:13 -268.846451 0.478879 BFGS: 176 15:57:13 -268.862274 0.473666 BFGS: 177 15:57:13 -268.875674 0.476423 BFGS: 178 15:57:13 -268.888706 0.479632 BFGS: 179 15:57:13 -268.901396 0.483471 BFGS: 180 15:57:13 -268.914265 0.487029 BFGS: 181 15:57:13 -268.927598 0.490659 BFGS: 182 15:57:13 -268.941883 0.493829 BFGS: 183 15:57:13 -268.957328 0.496880 BFGS: 184 15:57:13 -268.974466 0.499352 BFGS: 185 15:57:13 -268.993533 0.501431 BFGS: 186 15:57:14 -269.015015 0.502885 BFGS: 187 15:57:14 -269.039027 0.503877 BFGS: 188 15:57:14 -269.066054 0.504188 BFGS: 189 15:57:14 -269.096244 0.503850 BFGS: 190 15:57:14 -269.130107 0.502652 BFGS: 191 15:57:14 -269.167891 0.505272 BFGS: 192 15:57:14 -269.210181 0.510893 BFGS: 193 15:57:14 -269.257415 0.515277 BFGS: 194 15:57:14 -269.310302 0.518868 BFGS: 195 15:57:15 -269.369650 0.520836 BFGS: 196 15:57:15 -269.427672 0.520331 BFGS: 197 15:57:15 -269.475794 0.518923 BFGS: 198 15:57:15 -269.516954 0.515721 BFGS: 199 15:57:15 -269.553934 0.512917 BFGS: 200 15:57:16 -269.587414 0.508283 BFGS: 201 15:57:16 -269.619086 0.504745 BFGS: 202 15:57:16 -269.648813 0.499150 BFGS: 203 15:57:16 -269.677997 0.495157 BFGS: 204 15:57:16 -269.706072 0.488950 BFGS: 205 15:57:16 -269.734352 0.484524 BFGS: 206 15:57:16 -269.762085 0.478064 BFGS: 207 15:57:16 -269.790427 0.473097 BFGS: 208 15:57:16 -269.818678 0.466620 BFGS: 209 15:57:17 -269.847712 0.461102 BFGS: 210 15:57:17 -269.876997 0.454622 BFGS: 211 15:57:17 -269.907105 0.448641 BFGS: 212 15:57:17 -269.937663 0.442067 BFGS: 213 15:57:17 -269.969008 0.435696 BFGS: 214 15:57:17 -270.000873 0.428931 BFGS: 215 15:57:17 -270.033431 0.422192 BFGS: 216 15:57:17 -270.066479 0.415150 BFGS: 217 15:57:17 -270.100077 0.408023 BFGS: 218 15:57:17 -270.134051 0.400622 BFGS: 219 15:57:17 -270.168383 0.393058 BFGS: 220 15:57:17 -270.202909 0.385214 BFGS: 221 15:57:17 -270.237555 0.377142 BFGS: 222 15:57:18 -270.272153 0.368766 BFGS: 223 15:57:18 -270.306588 0.360103 BFGS: 224 15:57:18 -270.340685 0.360505 BFGS: 225 15:57:18 -270.374301 0.374813 BFGS: 226 15:57:18 -270.407256 0.388832 BFGS: 227 15:57:18 -270.439394 0.403106 BFGS: 228 15:57:19 -270.470548 0.417163 BFGS: 229 15:57:19 -270.500578 0.431264 BFGS: 230 15:57:19 -270.529360 0.445030 BFGS: 231 15:57:19 -270.556832 0.458485 BFGS: 232 15:57:19 -270.583005 0.471157 BFGS: 233 15:57:19 -270.608043 0.482743 BFGS: 234 15:57:19 -270.632338 0.492352 BFGS: 235 15:57:19 -270.656715 0.498940 BFGS: 236 15:57:19 -270.682704 0.500299 BFGS: 237 15:57:19 -270.708741 0.493520 BFGS: 238 15:57:19 -270.733625 0.479466 BFGS: 239 15:57:19 -270.758829 0.460891 BFGS: 240 15:57:19 -270.784612 0.439454 BFGS: 241 15:57:20 -270.810797 0.416556 BFGS: 242 15:57:20 -270.837132 0.392588 BFGS: 243 15:57:20 -270.863303 0.368216 BFGS: 244 15:57:20 -270.889057 0.343377 BFGS: 245 15:57:20 -270.914084 0.318462 BFGS: 246 15:57:20 -270.938168 0.293343 BFGS: 247 15:57:20 -270.960994 0.268127 BFGS: 248 15:57:20 -270.982380 0.243049 BFGS: 249 15:57:20 -271.001972 0.217412 BFGS: 250 15:57:20 -271.019631 0.192956 BFGS: 251 15:57:20 -271.034917 0.166095 BFGS: 252 15:57:20 -271.047797 0.144467 BFGS: 253 15:57:20 -271.057774 0.126038 BFGS: 254 15:57:20 -271.064737 0.120425 BFGS: 255 15:57:20 -271.071600 0.126541 BFGS: 256 15:57:21 -271.081471 0.127445 BFGS: 257 15:57:21 -271.092358 0.131634 BFGS: 258 15:57:21 -271.103915 0.135803 BFGS: 259 15:57:21 -271.114866 0.136569 BFGS: 260 15:57:21 -271.125809 0.148782 BFGS: 261 15:57:21 -271.136353 0.164222 BFGS: 262 15:57:21 -271.147260 0.177969 BFGS: 263 15:57:21 -271.158665 0.189816 BFGS: 264 15:57:21 -271.171155 0.199266 BFGS: 265 15:57:21 -271.184954 0.207663 BFGS: 266 15:57:21 -271.200432 0.213658 BFGS: 267 15:57:21 -271.217787 0.218688 BFGS: 268 15:57:21 -271.237280 0.221147 BFGS: 269 15:57:21 -271.259125 0.222098 BFGS: 270 15:57:21 -271.281262 0.234601 BFGS: 271 15:57:22 -271.303097 0.248641 BFGS: 272 15:57:22 -271.321960 0.259916 BFGS: 273 15:57:22 -271.338360 0.268843 BFGS: 274 15:57:22 -271.352576 0.275221 BFGS: 275 15:57:22 -271.364672 0.279382 BFGS: 276 15:57:22 -271.374702 0.280706 BFGS: 277 15:57:22 -271.382670 0.279301 BFGS: 278 15:57:22 -271.388820 0.273233 BFGS: 279 15:57:22 -271.393846 0.262303 BFGS: 280 15:57:22 -271.398501 0.238199 BFGS: 281 15:57:22 -271.407091 0.190622 BFGS: 282 15:57:23 -271.418495 0.189851 BFGS: 283 15:57:23 -271.431807 0.181787 BFGS: 284 15:57:23 -271.444715 0.181105 BFGS: 285 15:57:23 -271.457763 0.179082 BFGS: 286 15:57:23 -271.471148 0.177241 BFGS: 287 15:57:23 -271.484678 0.174751 BFGS: 288 15:57:23 -271.498368 0.171958 BFGS: 289 15:57:23 -271.512109 0.168746 BFGS: 290 15:57:23 -271.525880 0.165260 BFGS: 291 15:57:23 -271.539374 0.161569 BFGS: 292 15:57:23 -271.552455 0.157791 BFGS: 293 15:57:24 -271.565158 0.153934 BFGS: 294 15:57:24 -271.577521 0.150031 BFGS: 295 15:57:24 -271.589566 0.146091 BFGS: 296 15:57:24 -271.601312 0.142131 BFGS: 297 15:57:24 -271.612771 0.138158 BFGS: 298 15:57:24 -271.623954 0.139005 BFGS: 299 15:57:24 -271.634866 0.139921 BFGS: 300 15:57:24 -271.645514 0.140416 BFGS: 301 15:57:24 -271.655900 0.140531 BFGS: 302 15:57:24 -271.665948 0.112241 BFGS: 303 15:57:24 -271.675539 0.111212 BFGS: 304 15:57:24 -271.685207 0.110067 BFGS: 305 15:57:24 -271.694172 0.106604 BFGS: 306 15:57:24 -271.702758 0.104975 BFGS: 307 15:57:24 -271.710941 0.101959 BFGS: 308 15:57:24 -271.718726 0.099871 BFGS: 309 15:57:25 -271.726134 0.097139 BFGS: 310 15:57:25 -271.733163 0.095195 BFGS: 311 15:57:25 -271.739827 0.096354 BFGS: 312 15:57:25 -271.746125 0.097513 BFGS: 313 15:57:25 -271.752066 0.098653 BFGS: 314 15:57:25 -271.757652 0.099789 BFGS: 315 15:57:25 -271.762891 0.100912 BFGS: 316 15:57:25 -271.767786 0.102031 BFGS: 317 15:57:25 -271.772342 0.103139 BFGS: 318 15:57:25 -271.776565 0.104241 BFGS: 319 15:57:25 -271.780461 0.105334 BFGS: 320 15:57:25 -271.784035 0.106421 BFGS: 321 15:57:25 -271.787294 0.107498 BFGS: 322 15:57:25 -271.790247 0.108568 BFGS: 323 15:57:25 -271.792902 0.109626 BFGS: 324 15:57:25 -271.795268 0.110675 BFGS: 325 15:57:25 -271.797360 0.111709 BFGS: 326 15:57:25 -271.799191 0.112729 BFGS: 327 15:57:25 -271.800781 0.113729 BFGS: 328 15:57:26 -271.802157 0.114704 BFGS: 329 15:57:26 -271.803355 0.115645 BFGS: 330 15:57:26 -271.804424 0.116536 BFGS: 331 15:57:26 -271.805437 0.117353 BFGS: 332 15:57:26 -271.806493 0.118057 BFGS: 333 15:57:26 -271.807712 0.118588 BFGS: 334 15:57:26 -271.809146 0.118869 BFGS: 335 15:57:26 -271.810839 0.118869 BFGS: 336 15:57:26 -271.812821 0.118589 BFGS: 337 15:57:26 -271.815094 0.118041 BFGS: 338 15:57:26 -271.817648 0.117241 BFGS: 339 15:57:26 -271.820464 0.116209 BFGS: 340 15:57:26 -271.823522 0.114959 BFGS: 341 15:57:26 -271.826802 0.113508 BFGS: 342 15:57:26 -271.830283 0.111868 BFGS: 343 15:57:26 -271.833948 0.110049 BFGS: 344 15:57:26 -271.837776 0.108060 BFGS: 345 15:57:26 -271.841751 0.105910 BFGS: 346 15:57:26 -271.845854 0.103605 BFGS: 347 15:57:26 -271.850068 0.101150 BFGS: 348 15:57:26 -271.854375 0.098550 BFGS: 349 15:57:26 -271.858757 0.095812 BFGS: 350 15:57:26 -271.863195 0.092937 BFGS: 351 15:57:26 -271.867671 0.089933 BFGS: 352 15:57:26 -271.872166 0.086797 BFGS: 353 15:57:26 -271.876661 0.083540 BFGS: 354 15:57:27 -271.881137 0.080157 BFGS: 355 15:57:27 -271.885574 0.076660 BFGS: 356 15:57:27 -271.889952 0.073040 BFGS: 357 15:57:27 -271.894252 0.069432 BFGS: 358 15:57:27 -271.898454 0.065872 BFGS: 359 15:57:27 -271.902538 0.062129 BFGS: 360 15:57:27 -271.906483 0.058295 BFGS: 361 15:57:27 -271.910269 0.054254 BFGS: 362 15:57:27 -271.913876 0.050167 BFGS: 363 15:57:27 -271.917284 0.045820 BFGS: 364 15:57:27 -271.920470 0.041514 BFGS: 365 15:57:27 -271.923414 0.036826 BFGS: 366 15:57:27 -271.926088 0.032377 BFGS: 367 15:57:27 -271.928383 0.027470 BFGS: 368 15:57:27 -271.930353 0.023313 BFGS: 369 15:57:27 -271.931946 0.018168 BFGS: 370 15:57:27 -271.933235 0.015924 BFGS: 371 15:57:27 -271.934153 0.014400 BFGS: 372 15:57:27 -271.934777 0.008906 BFGS: 373 15:57:27 -271.935062 0.012673 BFGS: 374 15:57:27 -271.935102 0.006653 BFGS: 375 15:57:27 -271.935109 0.001637 BFGS: 376 15:57:27 -271.935117 0.004750 BFGS: 377 15:57:28 -271.935122 0.003982 BFGS: 378 15:57:28 -271.935123 0.001137 BFGS: 379 15:57:28 -271.935123 0.000238 BFGS: 380 15:57:28 -271.935123 0.000329 BFGS: 381 15:57:28 -271.935123 0.000094 BFGS: 382 15:57:28 -271.935123 0.000140 BFGS: 383 15:57:28 -271.935123 0.000051 BFGS: 384 15:57:28 -271.935123 0.000021 BFGS: 385 15:57:28 -271.935123 0.000013 BFGS: 386 15:57:28 -271.935123 0.000007 BFGS: 387 15:57:28 -271.935123 0.000005 BFGS: 388 15:57:29 -271.935123 0.000002 BFGS: 389 15:57:29 -271.935123 0.000001 BFGS: 390 15:57:29 -271.935123 0.000000 BFGS: 391 15:57:29 -271.935123 0.000000 BFGS: 392 15:57:29 -271.935123 0.000000 BFGS: 393 15:57:29 -271.935123 0.000000 BFGS: 394 15:57:29 -271.935123 0.000000 BFGS: 395 15:57:29 -271.935123 0.000000 BFGS: 396 15:57:29 -271.935123 0.000000 BFGS: 397 15:57:29 -271.935123 0.000000 BFGS: 398 15:57:29 -271.935123 0.000000 Minimization converged after 398 steps. Maximum force component: 8.835548430050079e-09 eV/Angstrom Maximum stress component: 9.584260603587108e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.32261218e-01 2.50000000e-01] [0.00000000e+00 8.67738782e-01 7.50000000e-01] [5.00000000e-01 6.32261218e-01 2.50000000e-01] [5.00000000e-01 3.67738782e-01 7.50000000e-01] [3.88732102e-01 1.38122874e-16 1.55965294e-33] [6.11267898e-01 1.38122874e-16 5.00000000e-01] [8.88732102e-01 5.00000000e-01 1.53167247e-33] [1.11267898e-01 5.00000000e-01 5.00000000e-01] [6.11267898e-01 1.38122874e-16 0.00000000e+00] [3.88732102e-01 1.38122874e-16 5.00000000e-01] [1.11267898e-01 5.00000000e-01 0.00000000e+00] [8.88732102e-01 5.00000000e-01 5.00000000e-01] [6.57603182e-37 7.57688624e-01 5.92628834e-01] [3.22746648e-36 2.42311376e-01 9.26288337e-02] [0.00000000e+00 7.57688624e-01 9.07371166e-01] [0.00000000e+00 2.42311376e-01 4.07371166e-01] [5.00000000e-01 2.57688624e-01 5.92628834e-01] [5.00000000e-01 7.42311376e-01 9.26288337e-02] [5.00000000e-01 2.57688624e-01 9.07371166e-01] [5.00000000e-01 7.42311376e-01 4.07371166e-01] [0.00000000e+00 5.89224009e-01 5.47374855e-01] [3.34281545e-37 4.10775991e-01 4.73748546e-02] [0.00000000e+00 5.89224009e-01 9.52625145e-01] [3.35668630e-36 4.10775991e-01 4.52625145e-01] [5.00000000e-01 8.92240095e-02 5.47374855e-01] [5.00000000e-01 9.10775991e-01 4.73748546e-02] [5.00000000e-01 8.92240095e-02 9.52625145e-01] [5.00000000e-01 9.10775991e-01 4.52625145e-01] [1.20382381e-01 5.38503269e-02 2.50000000e-01] [8.79617619e-01 9.46149673e-01 7.50000000e-01] [8.79617619e-01 5.38503269e-02 2.50000000e-01] [1.20382381e-01 9.46149673e-01 7.50000000e-01] [6.20382381e-01 5.53850327e-01 2.50000000e-01] [3.79617619e-01 4.46149673e-01 7.50000000e-01] [3.79617619e-01 5.53850327e-01 2.50000000e-01] [6.20382381e-01 4.46149673e-01 7.50000000e-01] [3.79557552e-01 3.79096320e-01 2.50000000e-01] [6.20442448e-01 6.20903680e-01 7.50000000e-01] [6.20442448e-01 3.79096320e-01 2.50000000e-01] [3.79557552e-01 6.20903680e-01 7.50000000e-01] [8.79557552e-01 8.79096320e-01 2.50000000e-01] [1.20442448e-01 1.20903680e-01 7.50000000e-01] [1.20442448e-01 8.79096320e-01 2.50000000e-01] [8.79557552e-01 1.20903680e-01 7.50000000e-01] [6.44529555e-01 2.95622745e-01 4.24071353e-01] [3.55470445e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 5.75928647e-01] [3.55470445e-01 7.04377255e-01 5.75928647e-01] [6.44529555e-01 2.95622745e-01 7.59286472e-02] [6.44529555e-01 7.04377255e-01 9.24071353e-01] [3.55470445e-01 2.95622745e-01 4.24071353e-01] [8.55470445e-01 2.04377255e-01 5.75928647e-01] [1.44529555e-01 7.95622745e-01 7.59286472e-02] [1.44529555e-01 2.04377255e-01 9.24071353e-01] [8.55470445e-01 7.95622745e-01 4.24071353e-01] [6.84594765e-01 1.30013339e-01 4.26618262e-01] [3.15405235e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 7.33817379e-02] [6.84594765e-01 8.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 7.33817379e-02] [1.84594765e-01 3.69986661e-01 5.73381738e-01] [3.15405235e-01 8.69986661e-01 5.73381738e-01] [6.84594765e-01 1.30013339e-01 7.33817379e-02] [6.84594765e-01 8.69986661e-01 9.26618262e-01] [3.15405235e-01 1.30013339e-01 4.26618262e-01] [8.15405235e-01 3.69986661e-01 5.73381738e-01] [1.84594765e-01 6.30013339e-01 7.33817379e-02] [1.84594765e-01 3.69986661e-01 9.26618262e-01] [8.15405235e-01 6.30013339e-01 4.26618262e-01] [8.14665531e-01 1.17081662e-01 4.11581229e-01] [1.85334469e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 8.84187711e-02] [8.14665531e-01 8.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 8.84187711e-02] [3.14665531e-01 3.82918338e-01 5.88418771e-01] [1.85334469e-01 8.82918338e-01 5.88418771e-01] [8.14665531e-01 1.17081662e-01 8.84187711e-02] [8.14665531e-01 8.82918338e-01 9.11581229e-01] [1.85334469e-01 1.17081662e-01 4.11581229e-01] [6.85334469e-01 3.82918338e-01 5.88418771e-01] [3.14665531e-01 6.17081662e-01 8.84187711e-02] [3.14665531e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 4.11581229e-01]] cellpar = Cell([[16.984575062320385, -3.7397276135062105e-37, 0.0], [1.259557114335671e-35, 12.750717207824968, 0.0], [0.0, 0.0, 10.905114458223332]]) forces = [[ 8.37404204e-31 -4.79461455e-09 0.00000000e+00] [-8.37404204e-31 4.79461455e-09 0.00000000e+00] [-4.73627544e-45 -4.79461455e-09 0.00000000e+00] [ 4.73627544e-45 4.79461455e-09 0.00000000e+00] [ 1.13158605e-09 5.02927116e-30 -5.37663654e-31] [-1.13158605e-09 -1.00585423e-29 2.15065462e-30] [ 1.13158605e-09 5.02927116e-30 0.00000000e+00] [-1.13158605e-09 -1.00585423e-29 2.15065462e-30] [-1.13158605e-09 -5.02927116e-30 -1.61299096e-30] [ 1.13158605e-09 -2.49156872e-47 0.00000000e+00] [-1.13158605e-09 -2.51463558e-30 -2.15065462e-30] [ 1.13158605e-09 -2.49156872e-47 0.00000000e+00] [-5.04862894e-45 -5.11081547e-09 -1.07425483e-09] [ 5.04862894e-45 5.11081547e-09 -1.07425483e-09] [-5.04862894e-45 -5.11081547e-09 1.07425483e-09] [ 5.04862894e-45 5.11081547e-09 1.07425483e-09] [-5.04862894e-45 -5.11081547e-09 -1.07425483e-09] [ 5.04862894e-45 5.11081547e-09 -1.07425483e-09] [-5.04862894e-45 -5.11081547e-09 1.07425483e-09] [ 5.04862894e-45 5.11081547e-09 1.07425483e-09] [ 1.50760906e-45 1.52617905e-09 -9.62388416e-10] [-1.50760906e-45 -1.52617905e-09 -9.62388416e-10] [ 1.50760906e-45 1.52617905e-09 9.62388416e-10] [-1.50760906e-45 -1.52617905e-09 9.62388416e-10] [ 1.50760906e-45 1.52617905e-09 -9.62388416e-10] [-1.50760906e-45 -1.52617905e-09 -9.62388416e-10] [ 1.50760906e-45 1.52617905e-09 9.62388416e-10] [-1.50760906e-45 -1.52617905e-09 9.62388416e-10] [ 3.27446029e-09 -9.84986678e-10 0.00000000e+00] [-3.27446029e-09 9.84986678e-10 0.00000000e+00] [-3.27446029e-09 -9.84986678e-10 0.00000000e+00] [ 3.27446029e-09 9.84986678e-10 0.00000000e+00] [ 3.27446029e-09 -9.84986678e-10 0.00000000e+00] [-3.27446029e-09 9.84986678e-10 0.00000000e+00] [-3.27446029e-09 -9.84986678e-10 0.00000000e+00] [ 3.27446029e-09 9.84986678e-10 4.30130923e-30] [ 3.84321503e-10 8.83554843e-09 0.00000000e+00] [-3.84321503e-10 -8.83554843e-09 0.00000000e+00] [-3.84321503e-10 8.83554843e-09 0.00000000e+00] [ 3.84321503e-10 -8.83554843e-09 0.00000000e+00] [ 3.84321503e-10 8.83554843e-09 0.00000000e+00] [-3.84321503e-10 -8.83554843e-09 -4.30130923e-30] [-3.84321503e-10 8.83554843e-09 0.00000000e+00] [ 3.84321503e-10 -8.83554843e-09 4.30130923e-30] [ 2.95011521e-09 -1.96684315e-09 3.36404977e-09] [-2.95011521e-09 1.96684315e-09 3.36404977e-09] [-2.95011521e-09 -1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 -1.96684315e-09 3.36404977e-09] [-2.95011521e-09 1.96684315e-09 3.36404977e-09] [-2.95011521e-09 -1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 1.96684315e-09 -3.36404977e-09] [-2.95011521e-09 1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 -1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 1.96684315e-09 3.36404977e-09] [-2.95011521e-09 -1.96684315e-09 3.36404977e-09] [-2.95011521e-09 1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 -1.96684315e-09 -3.36404977e-09] [ 2.95011521e-09 1.96684315e-09 3.36404977e-09] [-2.95011521e-09 -1.96684315e-09 3.36404977e-09] [-2.84844464e-09 -1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 -1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 -1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 -1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 1.31454386e-09 -4.76646828e-10] [ 2.84844464e-09 1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 -1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 -1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 -1.31454386e-09 -4.76646828e-10] [-2.84844464e-09 1.31454386e-09 4.76646828e-10] [ 2.84844464e-09 -1.31454386e-09 4.76646828e-10] [ 3.35204030e-09 -5.81565421e-10 3.88195999e-10] [-3.35204030e-09 5.81565421e-10 3.88195999e-10] [-3.35204030e-09 -5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 -5.81565421e-10 3.88195999e-10] [-3.35204030e-09 5.81565421e-10 3.88195999e-10] [-3.35204030e-09 -5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 5.81565421e-10 -3.88195999e-10] [-3.35204030e-09 5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 -5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 5.81565421e-10 3.88195999e-10] [-3.35204030e-09 -5.81565421e-10 3.88195999e-10] [-3.35204030e-09 5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 -5.81565421e-10 -3.88195999e-10] [ 3.35204030e-09 5.81565421e-10 3.88195999e-10] [-3.35204030e-09 -5.81565421e-10 3.88195999e-10]] stress = [ 6.37548218e-11 9.58426060e-11 2.87278432e-11 0.00000000e+00 0.00000000e+00 -9.62080873e-48] energy per atom = -2.95581655168018 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0