element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 16:38:52 -1106.929156 28.517067 BFGS: 1 16:38:52 -1106.648821 28.379320 BFGS: 2 16:38:52 -1106.189472 28.243056 BFGS: 3 16:38:52 -1105.613354 28.108368 BFGS: 4 16:38:52 -1104.921760 27.976375 BFGS: 5 16:38:52 -1104.201777 27.844150 BFGS: 6 16:38:52 -1103.416917 27.713663 BFGS: 7 16:38:52 -1102.609375 27.583465 BFGS: 8 16:38:52 -1101.753653 27.454866 BFGS: 9 16:38:52 -1100.888097 27.326453 BFGS: 10 16:38:52 -1099.933559 27.201608 BFGS: 11 16:38:52 -1099.010204 27.075506 BFGS: 12 16:38:52 -1098.087983 26.949491 BFGS: 13 16:38:52 -1097.152206 26.824232 BFGS: 14 16:38:52 -1096.205080 26.699702 BFGS: 15 16:38:52 -1095.248250 26.575888 BFGS: 16 16:38:52 -1094.282763 26.452777 BFGS: 17 16:38:52 -1093.293614 26.331026 BFGS: 18 16:38:52 -1092.314767 26.209273 BFGS: 19 16:38:52 -1091.330912 26.088175 BFGS: 20 16:38:52 -1090.342337 25.967732 BFGS: 21 16:38:52 -1089.350072 25.847928 BFGS: 22 16:38:52 -1088.354316 25.728763 BFGS: 23 16:38:52 -1087.355944 25.610220 BFGS: 24 16:38:52 -1086.338576 25.492968 BFGS: 25 16:38:52 -1085.335689 25.375657 BFGS: 26 16:38:52 -1084.331237 25.258950 BFGS: 27 16:38:53 -1083.308858 25.143510 BFGS: 28 16:38:53 -1082.302052 25.027997 BFGS: 29 16:38:53 -1081.294564 24.913069 BFGS: 30 16:38:53 -1080.286509 24.798724 BFGS: 31 16:38:53 -1079.278083 24.684959 BFGS: 32 16:38:53 -1078.269437 24.571770 BFGS: 33 16:38:53 -1077.260618 24.459153 BFGS: 34 16:38:53 -1076.251856 24.347103 BFGS: 35 16:38:53 -1075.242795 24.235622 BFGS: 36 16:38:53 -1074.234069 24.124701 BFGS: 37 16:38:53 -1073.225930 24.014330 BFGS: 38 16:38:53 -1072.217968 23.904517 BFGS: 39 16:38:53 -1071.185650 23.796238 BFGS: 40 16:38:53 -1070.179081 23.687513 BFGS: 41 16:38:53 -1069.172750 23.579336 BFGS: 42 16:38:53 -1068.167218 23.471697 BFGS: 43 16:38:53 -1067.162091 23.364600 BFGS: 44 16:38:53 -1066.149385 23.258362 BFGS: 45 16:38:53 -1065.095664 23.154289 BFGS: 46 16:38:53 -1064.092446 23.048785 BFGS: 47 16:38:53 -1063.090190 22.943804 BFGS: 48 16:38:53 -1062.088727 22.839347 BFGS: 49 16:38:53 -1061.087866 22.735416 BFGS: 50 16:38:53 -1060.088243 22.631998 BFGS: 51 16:38:53 -1059.072430 22.529750 BFGS: 52 16:38:53 -1058.057622 22.428008 BFGS: 53 16:38:53 -1057.060467 22.326131 BFGS: 54 16:38:53 -1056.064037 22.224763 BFGS: 55 16:38:53 -1055.068707 22.123899 BFGS: 56 16:38:54 -1054.074101 22.023544 BFGS: 57 16:38:54 -1053.080358 21.923690 BFGS: 58 16:38:54 -1052.087689 21.824333 BFGS: 59 16:38:54 -1051.095693 21.725478 BFGS: 60 16:38:54 -1050.104700 21.627115 BFGS: 61 16:38:54 -1049.114465 21.529248 BFGS: 62 16:38:54 -1048.125122 21.431872 BFGS: 63 16:38:54 -1047.136898 21.334980 BFGS: 64 16:38:54 -1046.116233 21.239849 BFGS: 65 16:38:54 -1045.113318 21.144556 BFGS: 66 16:38:54 -1044.127826 21.049106 BFGS: 67 16:38:54 -1043.143155 20.954140 BFGS: 68 16:38:55 -1042.126140 20.860915 BFGS: 69 16:38:55 -1041.126831 20.767525 BFGS: 70 16:38:55 -1040.097334 20.675786 BFGS: 71 16:38:55 -1039.116811 20.582689 BFGS: 72 16:38:55 -1038.132957 20.490220 BFGS: 73 16:38:55 -1037.154411 20.398055 BFGS: 74 16:38:55 -1036.176932 20.306351 BFGS: 75 16:38:55 -1035.200527 20.215104 BFGS: 76 16:38:55 -1034.225184 20.124315 BFGS: 77 16:38:56 -1033.250484 20.033986 BFGS: 78 16:38:56 -1032.276969 19.944107 BFGS: 79 16:38:56 -1031.304335 19.854682 BFGS: 80 16:38:56 -1030.332839 19.765703 BFGS: 81 16:38:56 -1029.362172 19.677173 BFGS: 82 16:38:56 -1028.392594 19.589085 BFGS: 83 16:38:56 -1027.424113 19.501437 BFGS: 84 16:38:56 -1026.456405 19.414235 BFGS: 85 16:38:56 -1025.489615 19.327471 BFGS: 86 16:38:56 -1024.523614 19.241147 BFGS: 87 16:38:57 -1023.558643 19.155256 BFGS: 88 16:38:57 -1022.594767 19.069793 BFGS: 89 16:38:57 -1021.631945 18.984759 BFGS: 90 16:38:57 -1020.670039 18.900153 BFGS: 91 16:38:57 -1019.692424 18.816590 BFGS: 92 16:38:57 -1018.732537 18.732830 BFGS: 93 16:38:57 -1017.773710 18.649488 BFGS: 94 16:38:57 -1016.815693 18.566569 BFGS: 95 16:38:57 -1015.825610 18.485288 BFGS: 96 16:38:57 -1014.869974 18.403189 BFGS: 97 16:38:57 -1013.915452 18.321503 BFGS: 98 16:38:57 -1012.953506 18.240532 BFGS: 99 16:38:57 -1012.000902 18.159665 BFGS: 100 16:38:57 -1011.048988 18.079208 BFGS: 101 16:38:58 -1010.098253 17.999151 BFGS: 102 16:38:58 -1009.148560 17.919497 BFGS: 103 16:38:58 -1008.199866 17.840243 BFGS: 104 16:38:58 -1007.252069 17.761389 BFGS: 105 16:38:58 -1006.305306 17.682930 BFGS: 106 16:38:58 -1005.359656 17.604862 BFGS: 107 16:38:58 -1004.414912 17.527188 BFGS: 108 16:38:58 -1003.437796 17.451110 BFGS: 109 16:38:58 -1002.495165 17.374211 BFGS: 110 16:38:58 -1001.536980 17.298295 BFGS: 111 16:38:58 -1000.580080 17.222756 BFGS: 112 16:38:58 -999.640530 17.147001 BFGS: 113 16:38:58 -998.702113 17.071627 BFGS: 114 16:38:58 -997.748025 16.997228 BFGS: 115 16:38:58 -996.811699 16.922604 BFGS: 116 16:38:58 -995.876191 16.848357 BFGS: 117 16:38:58 -994.925298 16.775074 BFGS: 118 16:38:58 -993.992101 16.701564 BFGS: 119 16:38:59 -993.059839 16.628424 BFGS: 120 16:38:59 -992.128531 16.555651 BFGS: 121 16:38:59 -991.181637 16.483835 BFGS: 122 16:38:59 -990.252341 16.411787 BFGS: 123 16:38:59 -989.323978 16.340101 BFGS: 124 16:38:59 -988.396791 16.268774 BFGS: 125 16:38:59 -987.470472 16.197804 BFGS: 126 16:38:59 -986.545341 16.127188 BFGS: 127 16:38:59 -985.620911 16.056931 BFGS: 128 16:38:59 -984.697792 15.987020 BFGS: 129 16:38:59 -983.775663 15.917460 BFGS: 130 16:38:59 -982.854761 15.848245 BFGS: 131 16:38:59 -981.934572 15.779381 BFGS: 132 16:38:59 -981.015518 15.710859 BFGS: 133 16:38:59 -980.097509 15.642681 BFGS: 134 16:39:00 -979.180561 15.574841 BFGS: 135 16:39:00 -978.264585 15.507344 BFGS: 136 16:39:00 -977.349685 15.440180 BFGS: 137 16:39:00 -976.435867 15.373352 BFGS: 138 16:39:00 -975.506398 15.307437 BFGS: 139 16:39:00 -974.594549 15.241275 BFGS: 140 16:39:00 -973.683895 15.175439 BFGS: 141 16:39:00 -972.774244 15.109933 BFGS: 142 16:39:00 -971.865565 15.044754 BFGS: 143 16:39:00 -970.957825 14.979902 BFGS: 144 16:39:00 -970.051369 14.915370 BFGS: 145 16:39:00 -969.145771 14.851161 BFGS: 146 16:39:00 -968.224885 14.787840 BFGS: 147 16:39:01 -967.304814 14.724839 BFGS: 148 16:39:01 -966.402156 14.661583 BFGS: 149 16:39:01 -965.500600 14.598641 BFGS: 150 16:39:01 -964.600193 14.536010 BFGS: 151 16:39:01 -963.700972 14.473689 BFGS: 152 16:39:01 -962.802369 14.411682 BFGS: 153 16:39:01 -961.905117 14.349982 BFGS: 154 16:39:01 -961.009157 14.288583 BFGS: 155 16:39:01 -960.113992 14.227494 BFGS: 156 16:39:01 -959.220103 14.166705 BFGS: 157 16:39:01 -958.327161 14.106218 BFGS: 158 16:39:01 -957.435391 14.046031 BFGS: 159 16:39:01 -956.544672 13.986140 BFGS: 160 16:39:01 -955.655037 13.926548 BFGS: 161 16:39:01 -954.766535 13.867249 BFGS: 162 16:39:01 -953.878882 13.808247 BFGS: 163 16:39:01 -952.975862 13.750093 BFGS: 164 16:39:01 -952.090531 13.691668 BFGS: 165 16:39:01 -951.189889 13.634087 BFGS: 166 16:39:02 -950.306934 13.576234 BFGS: 167 16:39:02 -949.425059 13.518667 BFGS: 168 16:39:02 -948.544061 13.461388 BFGS: 169 16:39:02 -947.664264 13.404389 BFGS: 170 16:39:02 -946.785479 13.347671 BFGS: 171 16:39:02 -945.907793 13.291232 BFGS: 172 16:39:02 -945.031126 13.235074 BFGS: 173 16:39:02 -944.139136 13.179741 BFGS: 174 16:39:02 -943.256419 13.124407 BFGS: 175 16:39:02 -942.383066 13.069068 BFGS: 176 16:39:02 -941.510834 13.014003 BFGS: 177 16:39:02 -940.623224 12.959755 BFGS: 178 16:39:02 -939.753301 12.905225 BFGS: 179 16:39:02 -938.884356 12.850965 BFGS: 180 16:39:02 -938.016310 12.796974 BFGS: 181 16:39:02 -937.149405 12.743248 BFGS: 182 16:39:02 -936.283716 12.689781 BFGS: 183 16:39:02 -935.419020 12.636579 BFGS: 184 16:39:02 -934.547241 12.583908 BFGS: 185 16:39:02 -933.684802 12.531224 BFGS: 186 16:39:02 -932.823367 12.478801 BFGS: 187 16:39:02 -931.963051 12.426632 BFGS: 188 16:39:02 -931.103842 12.374718 BFGS: 189 16:39:02 -930.245743 12.323058 BFGS: 190 16:39:02 -929.372264 12.272188 BFGS: 191 16:39:02 -928.516096 12.221031 BFGS: 192 16:39:02 -927.660899 12.170126 BFGS: 193 16:39:02 -926.806905 12.119468 BFGS: 194 16:39:02 -925.954046 12.069057 BFGS: 195 16:39:03 -925.102309 12.018891 BFGS: 196 16:39:03 -924.251678 11.968968 BFGS: 197 16:39:03 -923.402095 11.919290 BFGS: 198 16:39:03 -922.520738 11.870917 BFGS: 199 16:39:03 -921.657291 11.822245 BFGS: 200 16:39:03 -920.794906 11.773811 BFGS: 201 16:39:03 -919.933776 11.725609 BFGS: 202 16:39:03 -919.048929 11.678438 BFGS: 203 16:39:03 -918.206402 11.630173 BFGS: 204 16:39:03 -917.323931 11.583460 BFGS: 205 16:39:03 -916.467152 11.536185 BFGS: 206 16:39:03 -915.628024 11.488610 BFGS: 207 16:39:03 -914.790027 11.441265 BFGS: 208 16:39:03 -913.944681 11.394415 BFGS: 209 16:39:03 -913.108926 11.347527 BFGS: 210 16:39:03 -912.274267 11.300864 BFGS: 211 16:39:03 -911.440763 11.254426 BFGS: 212 16:39:03 -910.608240 11.208214 BFGS: 213 16:39:03 -909.776605 11.162228 BFGS: 214 16:39:03 -908.946296 11.116460 BFGS: 215 16:39:03 -908.117055 11.070913 BFGS: 216 16:39:03 -907.288918 11.025586 BFGS: 217 16:39:03 -906.445650 10.980992 BFGS: 218 16:39:03 -905.620016 10.936097 BFGS: 219 16:39:03 -904.795363 10.891418 BFGS: 220 16:39:03 -903.971886 10.846951 BFGS: 221 16:39:03 -903.149292 10.802701 BFGS: 222 16:39:03 -902.327873 10.758663 BFGS: 223 16:39:03 -901.485704 10.715520 BFGS: 224 16:39:03 -900.666654 10.671899 BFGS: 225 16:39:03 -899.848633 10.628487 BFGS: 226 16:39:03 -899.031581 10.585284 BFGS: 227 16:39:03 -898.215749 10.542287 BFGS: 228 16:39:03 -897.400985 10.499496 BFGS: 229 16:39:03 -896.587321 10.456910 BFGS: 230 16:39:03 -895.774736 10.414525 BFGS: 231 16:39:03 -894.946766 10.372852 BFGS: 232 16:39:03 -894.136264 10.330870 BFGS: 233 16:39:03 -893.326835 10.289091 BFGS: 234 16:39:03 -892.518689 10.247507 BFGS: 235 16:39:03 -891.711561 10.206122 BFGS: 236 16:39:03 -890.905403 10.164936 BFGS: 237 16:39:03 -890.100392 10.123944 BFGS: 238 16:39:03 -889.296438 10.083148 BFGS: 239 16:39:04 -888.489573 10.042669 BFGS: 240 16:39:04 -887.671506 10.002760 BFGS: 241 16:39:04 -886.870973 9.962538 BFGS: 242 16:39:04 -886.071696 9.922505 BFGS: 243 16:39:04 -885.273331 9.882664 BFGS: 244 16:39:04 -884.475933 9.843013 BFGS: 245 16:39:04 -883.679636 9.803548 BFGS: 246 16:39:04 -882.880406 9.407257 BFGS: 247 16:39:04 -882.104663 9.725118 BFGS: 248 16:39:04 -881.331689 9.686128 BFGS: 249 16:39:04 -880.552591 9.292558 BFGS: 250 16:39:04 -879.793657 9.608690 BFGS: 251 16:39:04 -879.033283 9.570220 BFGS: 252 16:39:04 -878.269647 9.531952 BFGS: 253 16:39:04 -877.499586 9.142057 BFGS: 254 16:39:04 -876.743277 9.104872 BFGS: 255 16:39:04 -875.983784 9.067881 BFGS: 256 16:39:04 -875.225607 9.380696 BFGS: 257 16:39:04 -874.462534 8.994457 BFGS: 258 16:39:04 -873.714647 9.306139 BFGS: 259 16:39:04 -872.942900 8.922214 BFGS: 260 16:39:04 -872.197419 8.886094 BFGS: 261 16:39:04 -871.448326 8.850161 BFGS: 262 16:39:04 -870.695972 8.814414 BFGS: 263 16:39:04 -869.924795 8.779353 BFGS: 264 16:39:04 -869.159873 8.744216 BFGS: 265 16:39:04 -868.401776 8.709001 BFGS: 266 16:39:04 -867.642467 8.673960 BFGS: 267 16:39:04 -866.882343 8.639091 BFGS: 268 16:39:04 -866.121622 8.604391 BFGS: 269 16:39:04 -865.364516 8.909971 BFGS: 270 16:39:04 -864.602115 8.535493 BFGS: 271 16:39:04 -863.850055 8.501284 BFGS: 272 16:39:04 -863.096424 8.467243 BFGS: 273 16:39:04 -862.342060 8.433368 BFGS: 274 16:39:04 -861.587146 8.399653 BFGS: 275 16:39:04 -860.831515 8.366103 BFGS: 276 16:39:04 -860.075922 8.332709 BFGS: 277 16:39:04 -859.320330 8.299474 BFGS: 278 16:39:04 -858.564519 8.266400 BFGS: 279 16:39:04 -857.809080 8.233480 BFGS: 280 16:39:04 -857.053940 8.200715 BFGS: 281 16:39:05 -856.299090 8.168106 BFGS: 282 16:39:05 -855.544824 8.135648 BFGS: 283 16:39:05 -854.791022 8.103343 BFGS: 284 16:39:05 -854.037815 8.071189 BFGS: 285 16:39:05 -853.268838 8.039676 BFGS: 286 16:39:05 -852.516921 8.007822 BFGS: 287 16:39:05 -851.765932 7.976113 BFGS: 288 16:39:05 -851.015700 7.944552 BFGS: 289 16:39:05 -850.270279 8.239067 BFGS: 290 16:39:05 -849.520105 7.881877 BFGS: 291 16:39:05 -848.754543 7.851492 BFGS: 292 16:39:05 -848.013691 7.820520 BFGS: 293 16:39:05 -847.272826 7.789693 BFGS: 294 16:39:05 -846.532299 7.759007 BFGS: 295 16:39:05 -845.792263 7.728461 BFGS: 296 16:39:05 -845.052443 7.698060 BFGS: 297 16:39:05 -844.313349 7.667795 BFGS: 298 16:39:05 -843.574932 7.637670 BFGS: 299 16:39:05 -842.837194 7.607682 BFGS: 300 16:39:05 -842.099825 7.577836 BFGS: 301 16:39:05 -841.368059 7.962112 BFGS: 302 16:39:05 -840.614477 7.519035 BFGS: 303 16:39:05 -839.886801 7.489613 BFGS: 304 16:39:05 -839.159097 7.460325 BFGS: 305 16:39:05 -838.431557 7.431169 BFGS: 306 16:39:05 -837.704060 7.402147 BFGS: 307 16:39:05 -836.981823 7.776374 BFGS: 308 16:39:05 -836.252648 7.344502 BFGS: 309 16:39:05 -835.531973 7.315895 BFGS: 310 16:39:05 -834.811378 7.287415 BFGS: 311 16:39:05 -834.095238 7.655176 BFGS: 312 16:39:05 -833.355273 7.231319 BFGS: 313 16:39:05 -832.644368 7.595883 BFGS: 314 16:39:05 -831.924441 7.175296 BFGS: 315 16:39:05 -831.212163 7.147491 BFGS: 316 16:39:05 -830.499433 7.119806 BFGS: 317 16:39:05 -829.786406 7.092244 BFGS: 318 16:39:05 -829.073261 7.064805 BFGS: 319 16:39:05 -828.360392 7.037484 BFGS: 320 16:39:05 -827.647462 7.010285 BFGS: 321 16:39:05 -826.935086 6.983204 BFGS: 322 16:39:05 -826.222848 6.956246 BFGS: 323 16:39:05 -825.511354 6.929403 BFGS: 324 16:39:05 -824.800250 6.902680 BFGS: 325 16:39:05 -824.094322 7.248950 BFGS: 326 16:39:05 -823.380781 6.849597 BFGS: 327 16:39:06 -822.674185 6.823251 BFGS: 328 16:39:06 -821.972616 7.165177 BFGS: 329 16:39:06 -821.263005 6.770911 BFGS: 330 16:39:06 -820.559831 6.744932 BFGS: 331 16:39:06 -819.845719 7.083019 BFGS: 332 16:39:06 -819.139132 6.693772 BFGS: 333 16:39:06 -818.443927 7.028604 BFGS: 334 16:39:06 -817.739805 6.642634 BFGS: 335 16:39:06 -817.042036 6.617248 BFGS: 336 16:39:06 -816.344611 6.591969 BFGS: 337 16:39:06 -815.652251 6.921290 BFGS: 338 16:39:06 -814.951169 6.541734 BFGS: 339 16:39:06 -814.260897 6.868363 BFGS: 340 16:39:06 -813.562030 6.491963 BFGS: 341 16:39:06 -812.869055 6.467250 BFGS: 342 16:39:06 -812.176644 6.442640 BFGS: 343 16:39:06 -811.489141 6.763960 BFGS: 344 16:39:06 -810.797919 6.738147 BFGS: 345 16:39:06 -810.103286 6.712551 BFGS: 346 16:39:06 -809.408630 6.345360 BFGS: 347 16:39:06 -808.720039 6.321282 BFGS: 348 16:39:06 -808.032112 6.297305 BFGS: 349 16:39:06 -807.349579 6.610895 BFGS: 350 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-477.158971 0.000000 BFGS: 9858 16:42:07 -477.158971 0.000000 BFGS: 9859 16:42:07 -477.158969 0.000000 BFGS: 9860 16:42:07 -477.158971 0.000000 BFGS: 9861 16:42:07 -477.158971 0.000000 BFGS: 9862 16:42:07 -477.158971 0.000000 BFGS: 9863 16:42:07 -477.158969 0.000000 BFGS: 9864 16:42:07 -477.158971 0.000000 BFGS: 9865 16:42:07 -477.158971 0.000000 BFGS: 9866 16:42:07 -477.158969 0.000000 BFGS: 9867 16:42:07 -477.158971 0.000000 BFGS: 9868 16:42:07 -477.158971 0.000000 BFGS: 9869 16:42:07 -477.158971 0.000000 BFGS: 9870 16:42:07 -477.158969 0.000000 BFGS: 9871 16:42:07 -477.158971 0.000000 BFGS: 9872 16:42:07 -477.158971 0.000000 BFGS: 9873 16:42:08 -477.158972 0.000000 BFGS: 9874 16:42:08 -477.158971 0.000000 BFGS: 9875 16:42:08 -477.158969 0.000000 BFGS: 9876 16:42:08 -477.158971 0.000000 BFGS: 9877 16:42:08 -477.158971 0.000000 BFGS: 9878 16:42:08 -477.158971 0.000000 BFGS: 9879 16:42:08 -477.158969 0.000000 BFGS: 9880 16:42:08 -477.158971 0.000000 BFGS: 9881 16:42:08 -477.158971 0.000000 BFGS: 9882 16:42:08 -477.158969 0.000000 BFGS: 9883 16:42:08 -477.158971 0.000000 BFGS: 9884 16:42:08 -477.158971 0.000000 BFGS: 9885 16:42:08 -477.158971 0.000000 BFGS: 9886 16:42:08 -477.158969 0.000000 BFGS: 9887 16:42:08 -477.158971 0.000000 BFGS: 9888 16:42:08 -477.158971 0.000000 BFGS: 9889 16:42:08 -477.158971 0.000000 BFGS: 9890 16:42:08 -477.158969 0.000000 BFGS: 9891 16:42:08 -477.158971 0.000000 BFGS: 9892 16:42:08 -477.158971 0.000000 BFGS: 9893 16:42:08 -477.158971 0.000000 BFGS: 9894 16:42:08 -477.158969 0.000000 BFGS: 9895 16:42:08 -477.158971 0.000000 BFGS: 9896 16:42:08 -477.158971 0.000000 BFGS: 9897 16:42:08 -477.158971 0.000000 BFGS: 9898 16:42:08 -477.158970 0.000000 BFGS: 9899 16:42:08 -477.158971 0.000000 BFGS: 9900 16:42:08 -477.158971 0.000000 BFGS: 9901 16:42:08 -477.158971 0.000000 BFGS: 9902 16:42:08 -477.158971 0.000000 BFGS: 9903 16:42:08 -477.158969 0.000000 BFGS: 9904 16:42:08 -477.158971 0.000000 BFGS: 9905 16:42:08 -477.158971 0.000000 BFGS: 9906 16:42:08 -477.158969 0.000000 BFGS: 9907 16:42:08 -477.158971 0.000000 BFGS: 9908 16:42:08 -477.158971 0.000000 BFGS: 9909 16:42:08 -477.158971 0.000000 BFGS: 9910 16:42:08 -477.158969 0.000000 BFGS: 9911 16:42:08 -477.158971 0.000000 BFGS: 9912 16:42:08 -477.158971 0.000000 BFGS: 9913 16:42:08 -477.158971 0.000000 BFGS: 9914 16:42:08 -477.158969 0.000000 BFGS: 9915 16:42:08 -477.158971 0.000000 BFGS: 9916 16:42:08 -477.158971 0.000000 BFGS: 9917 16:42:08 -477.158971 0.000000 BFGS: 9918 16:42:08 -477.158969 0.000000 BFGS: 9919 16:42:08 -477.158971 0.000000 BFGS: 9920 16:42:08 -477.158971 0.000000 BFGS: 9921 16:42:08 -477.158971 0.000000 BFGS: 9922 16:42:08 -477.158969 0.000000 BFGS: 9923 16:42:08 -477.158971 0.000000 BFGS: 9924 16:42:08 -477.158971 0.000000 BFGS: 9925 16:42:08 -477.158969 0.000000 BFGS: 9926 16:42:09 -477.158971 0.000000 BFGS: 9927 16:42:09 -477.158972 0.000000 BFGS: 9928 16:42:09 -477.158971 0.000000 BFGS: 9929 16:42:09 -477.158971 0.000000 BFGS: 9930 16:42:09 -477.158971 0.000000 BFGS: 9931 16:42:09 -477.158969 0.000000 BFGS: 9932 16:42:09 -477.158971 0.000000 BFGS: 9933 16:42:09 -477.158971 0.000000 BFGS: 9934 16:42:09 -477.158969 0.000000 BFGS: 9935 16:42:09 -477.158971 0.000000 BFGS: 9936 16:42:09 -477.158971 0.000000 BFGS: 9937 16:42:09 -477.158971 0.000000 BFGS: 9938 16:42:09 -477.158969 0.000000 BFGS: 9939 16:42:09 -477.158971 0.000000 BFGS: 9940 16:42:09 -477.158971 0.000000 BFGS: 9941 16:42:09 -477.158971 0.000000 BFGS: 9942 16:42:09 -477.158969 0.000000 BFGS: 9943 16:42:09 -477.158971 0.000000 BFGS: 9944 16:42:09 -477.158971 0.000000 BFGS: 9945 16:42:09 -477.158971 0.000000 BFGS: 9946 16:42:09 -477.158969 0.000000 BFGS: 9947 16:42:09 -477.158971 0.000000 BFGS: 9948 16:42:09 -477.158971 0.000000 BFGS: 9949 16:42:09 -477.158969 0.000000 BFGS: 9950 16:42:09 -477.158971 0.000000 BFGS: 9951 16:42:09 -477.158971 0.000000 BFGS: 9952 16:42:09 -477.158971 0.000000 BFGS: 9953 16:42:09 -477.158970 0.000000 BFGS: 9954 16:42:09 -477.158971 0.000000 BFGS: 9955 16:42:09 -477.158971 0.000000 BFGS: 9956 16:42:09 -477.158971 0.000000 BFGS: 9957 16:42:09 -477.158971 0.000000 BFGS: 9958 16:42:09 -477.158969 0.000000 BFGS: 9959 16:42:09 -477.158971 0.000000 BFGS: 9960 16:42:09 -477.158971 0.000000 BFGS: 9961 16:42:09 -477.158971 0.000000 BFGS: 9962 16:42:09 -477.158969 0.000000 BFGS: 9963 16:42:09 -477.158971 0.000000 BFGS: 9964 16:42:09 -477.158971 0.000000 BFGS: 9965 16:42:09 -477.158971 0.000000 BFGS: 9966 16:42:09 -477.158969 0.000000 BFGS: 9967 16:42:09 -477.158971 0.000000 BFGS: 9968 16:42:09 -477.158971 0.000000 BFGS: 9969 16:42:09 -477.158971 0.000000 BFGS: 9970 16:42:09 -477.158969 0.000000 BFGS: 9971 16:42:09 -477.158971 0.000000 BFGS: 9972 16:42:09 -477.158971 0.000000 BFGS: 9973 16:42:09 -477.158969 0.000000 BFGS: 9974 16:42:09 -477.158971 0.000000 BFGS: 9975 16:42:09 -477.158971 0.000000 BFGS: 9976 16:42:09 -477.158971 0.000000 BFGS: 9977 16:42:09 -477.158969 0.000000 BFGS: 9978 16:42:09 -477.158971 0.000000 BFGS: 9979 16:42:10 -477.158971 0.000000 BFGS: 9980 16:42:10 -477.158972 0.000000 BFGS: 9981 16:42:10 -477.158971 0.000000 BFGS: 9982 16:42:10 -477.158969 0.000000 BFGS: 9983 16:42:10 -477.158971 0.000000 BFGS: 9984 16:42:10 -477.158971 0.000000 BFGS: 9985 16:42:10 -477.158971 0.000000 BFGS: 9986 16:42:10 -477.158969 0.000000 BFGS: 9987 16:42:10 -477.158971 0.000000 BFGS: 9988 16:42:10 -477.158971 0.000000 BFGS: 9989 16:42:10 -477.158971 0.000000 BFGS: 9990 16:42:10 -477.158969 0.000000 BFGS: 9991 16:42:10 -477.158971 0.000000 BFGS: 9992 16:42:10 -477.158971 0.000000 BFGS: 9993 16:42:10 -477.158969 0.000000 BFGS: 9994 16:42:10 -477.158971 0.000000 BFGS: 9995 16:42:10 -477.158971 0.000000 BFGS: 9996 16:42:10 -477.158971 0.000000 BFGS: 9997 16:42:10 -477.158969 0.000000 BFGS: 9998 16:42:10 -477.158971 0.000000 BFGS: 9999 16:42:10 -477.158971 0.000000 BFGS: 10000 16:42:10 -477.158971 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.533367867486652e-08 eV/Angstrom Maximum stress component: 7.020575693455475e-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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 7.66995207e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.23386185e-33] [5.00000000e-01 7.50000000e-01 9.07055201e-33] [1.18310364e-33 5.00000000e-01 2.50000000e-01] [8.67437772e-34 5.00000000e-01 7.50000000e-01] [6.75347084e-01 6.75347084e-01 6.75347084e-01] [3.24652916e-01 3.24652916e-01 6.75347084e-01] [3.24652916e-01 6.75347084e-01 3.24652916e-01] [6.75347084e-01 3.24652916e-01 3.24652916e-01] [1.75347084e-01 1.75347084e-01 8.24652916e-01] [8.24652916e-01 8.24652916e-01 8.24652916e-01] [1.75347084e-01 8.24652916e-01 1.75347084e-01] [8.24652916e-01 1.75347084e-01 1.75347084e-01] [3.24652916e-01 3.24652916e-01 3.24652916e-01] [6.75347084e-01 6.75347084e-01 3.24652916e-01] [6.75347084e-01 3.24652916e-01 6.75347084e-01] [3.24652916e-01 6.75347084e-01 6.75347084e-01] [8.24652916e-01 8.24652916e-01 1.75347084e-01] [1.75347084e-01 1.75347084e-01 1.75347084e-01] [8.24652916e-01 1.75347084e-01 8.24652916e-01] [1.75347084e-01 8.24652916e-01 8.24652916e-01] [3.47718273e-33 3.34115480e-01 1.06903322e-01] [3.07690718e-33 6.65884520e-01 1.06903322e-01] [0.00000000e+00 3.34115480e-01 8.93096678e-01] [0.00000000e+00 6.65884520e-01 8.93096678e-01] [1.06903322e-01 4.93544742e-33 3.34115480e-01] [1.06903322e-01 8.13681872e-33 6.65884520e-01] [8.93096678e-01 0.00000000e+00 3.34115480e-01] [8.93096678e-01 6.66952354e-35 6.65884520e-01] [3.34115480e-01 1.06903322e-01 3.55152129e-33] [6.65884520e-01 1.06903322e-01 3.26806653e-33] [3.34115480e-01 8.93096678e-01 7.00299972e-33] [6.65884520e-01 8.93096678e-01 5.33561883e-33] [8.34115480e-01 5.00000000e-01 3.93096678e-01] [1.65884520e-01 5.00000000e-01 3.93096678e-01] [8.34115480e-01 5.00000000e-01 6.06903322e-01] [1.65884520e-01 5.00000000e-01 6.06903322e-01] [5.00000000e-01 6.06903322e-01 1.65884520e-01] [5.00000000e-01 6.06903322e-01 8.34115480e-01] [5.00000000e-01 3.93096678e-01 1.65884520e-01] [5.00000000e-01 3.93096678e-01 8.34115480e-01] [6.06903322e-01 8.34115480e-01 5.00000000e-01] [6.06903322e-01 1.65884520e-01 5.00000000e-01] [3.93096678e-01 8.34115480e-01 5.00000000e-01] [3.93096678e-01 1.65884520e-01 5.00000000e-01]] cellpar = Cell([[23.101259726937474, -3.306705770467274e-31, -2.1585110753979964e-30], [5.283962080486525e-30, 23.101259726937474, 1.247067699799218e-17], [-8.658685977564592e-31, 1.2470676997995302e-17, 23.101259726937474]]) forces = [[-3.55931263e-32 4.74575017e-32 2.56188269e-50] [ 9.49150034e-32 -1.35860985e-63 -8.86856771e-63] [ 4.87562346e-62 1.89830007e-31 -1.42372505e-31] [-4.69774589e-62 -1.89830007e-31 9.49150034e-32] [-9.49150034e-32 8.96658943e-50 1.66101256e-31] [ 9.49150034e-32 -1.02475308e-49 -1.89830007e-31] [-1.83402885e-09 -1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 -1.83402885e-09 1.83402885e-09] [-1.83402885e-09 1.83402885e-09 1.83402885e-09] [-1.83402885e-09 -1.83402885e-09 1.83402885e-09] [ 1.83402885e-09 1.83402885e-09 1.83402885e-09] [-1.83402885e-09 1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 -1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 1.83402885e-09 1.83402885e-09] [-1.83402885e-09 -1.83402885e-09 1.83402885e-09] [-1.83402885e-09 1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 -1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 1.83402885e-09 -1.83402885e-09] [-1.83402885e-09 -1.83402885e-09 -1.83402885e-09] [ 1.83402885e-09 -1.83402885e-09 1.83402885e-09] [-1.83402885e-09 1.83402885e-09 1.83402885e-09] [-9.49150005e-32 1.53336787e-08 1.47421256e-08] [-9.49150075e-32 -1.53336787e-08 1.47421256e-08] [ 9.49150075e-32 1.53336787e-08 -1.47421256e-08] [ 9.49150005e-32 -1.53336787e-08 -1.47421256e-08] [ 1.47421256e-08 8.27743437e-27 1.53336787e-08] [ 1.47421256e-08 -8.27752929e-27 -1.53336787e-08] [-1.47421256e-08 8.27752929e-27 1.53336787e-08] [-1.47421256e-08 -8.27743437e-27 -1.53336787e-08] [ 1.53336787e-08 1.47421256e-08 7.95809824e-27] [-1.53336787e-08 1.47421256e-08 7.95828807e-27] [ 1.53336787e-08 -1.47421256e-08 -7.95828807e-27] [-1.53336787e-08 -1.47421256e-08 -7.95809824e-27] [ 1.53336787e-08 -7.95819315e-27 -1.47421256e-08] [-1.53336787e-08 -7.95819315e-27 -1.47421256e-08] [ 1.53336787e-08 7.95819315e-27 1.47421256e-08] [-1.53336787e-08 7.95819315e-27 1.47421256e-08] [ 3.94670181e-39 1.47421256e-08 -1.53336787e-08] [ 2.79724494e-39 1.47421256e-08 1.53336787e-08] [-2.79724494e-39 -1.47421256e-08 -1.53336787e-08] [-3.94670181e-39 -1.47421256e-08 1.53336787e-08] [ 1.47421256e-08 1.53336787e-08 8.27752929e-27] [ 1.47421256e-08 -1.53336787e-08 -8.27752929e-27] [-1.47421256e-08 1.53336787e-08 8.27752929e-27] [-1.47421256e-08 -1.53336787e-08 -8.27752929e-27]] stress = [7.02057569e-11 7.02057569e-11 7.02057569e-11 1.36473328e-26 1.53977717e-35 2.22989519e-51] energy per atom = -10.373021110957575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0