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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 19:46:34 -675.512974 9.264332 BFGS: 1 19:46:35 -677.388684 9.250869 BFGS: 2 19:46:35 -679.152758 9.242504 BFGS: 3 19:46:36 -680.837480 9.231830 BFGS: 4 19:46:37 -682.462752 9.219390 BFGS: 5 19:46:38 -684.041707 9.207176 BFGS: 6 19:46:39 -685.583300 9.192587 BFGS: 7 19:46:40 -687.094328 9.177405 BFGS: 8 19:46:42 -688.579668 9.161841 BFGS: 9 19:46:43 -690.043071 9.146053 BFGS: 10 19:46:44 -691.487662 9.130285 BFGS: 11 19:46:45 -692.916196 9.114334 BFGS: 12 19:46:46 -694.330045 9.098409 BFGS: 13 19:46:47 -695.730845 9.082554 BFGS: 14 19:46:48 -697.119982 9.066796 BFGS: 15 19:46:49 -698.498641 9.051158 BFGS: 16 19:46:50 -699.867855 9.035650 BFGS: 17 19:46:51 -701.228525 9.020282 BFGS: 18 19:46:52 -702.581446 9.005056 BFGS: 19 19:46:54 -703.927327 8.989975 BFGS: 20 19:46:55 -705.266800 8.975038 BFGS: 21 19:46:56 -706.600435 8.960242 BFGS: 22 19:46:56 -707.928745 8.945583 BFGS: 23 19:46:57 -709.252197 8.931055 BFGS: 24 19:46:58 -710.571212 8.916654 BFGS: 25 19:46:59 -711.886174 8.902373 BFGS: 26 19:47:00 -713.197432 8.888204 BFGS: 27 19:47:02 -714.505304 8.874139 BFGS: 28 19:47:02 -715.810078 8.860172 BFGS: 29 19:47:04 -717.112015 8.846293 BFGS: 30 19:47:04 -718.411353 8.832494 BFGS: 31 19:47:05 -719.708306 8.818766 BFGS: 32 19:47:07 -721.003066 8.805101 BFGS: 33 19:47:09 -722.295806 8.791489 BFGS: 34 19:47:09 -723.586680 8.777921 BFGS: 35 19:47:10 -724.875826 8.764387 BFGS: 36 19:47:11 -726.163433 8.751892 BFGS: 37 19:47:13 -727.449463 8.738561 BFGS: 38 19:47:15 -728.734024 8.725104 BFGS: 39 19:47:15 -730.017275 8.711630 BFGS: 40 19:47:16 -731.299902 8.698202 BFGS: 41 19:47:17 -732.581264 8.684693 BFGS: 42 19:47:18 -733.861429 8.671133 BFGS: 43 19:47:19 -735.140434 8.657519 BFGS: 44 19:47:21 -736.418379 8.646252 BFGS: 45 19:47:22 -737.694699 8.632780 BFGS: 46 19:47:23 -738.969849 8.618977 BFGS: 47 19:47:24 -740.243894 8.605050 BFGS: 48 19:47:26 -741.516841 8.591706 BFGS: 49 19:47:27 -742.788925 8.577361 BFGS: 50 19:47:28 -744.059892 8.563034 BFGS: 51 19:47:28 -745.329712 8.548830 BFGS: 52 19:47:30 -746.598458 8.534260 BFGS: 53 19:47:31 -747.865894 8.519507 BFGS: 54 19:47:31 -749.131974 8.504559 BFGS: 55 19:47:32 -750.396645 8.489402 BFGS: 56 19:47:32 -751.659848 8.474025 BFGS: 57 19:47:33 -752.921424 8.458414 BFGS: 58 19:47:34 -754.181307 8.443873 BFGS: 59 19:47:35 -755.439497 8.427629 BFGS: 60 19:47:35 -756.695835 8.411649 BFGS: 61 19:47:36 -757.949801 8.395111 BFGS: 62 19:47:37 -759.201444 8.378265 BFGS: 63 19:47:37 -760.450955 8.361001 BFGS: 64 19:47:38 -761.698253 8.343395 BFGS: 65 19:47:39 -762.943311 8.325458 BFGS: 66 19:47:40 -764.186538 8.308151 BFGS: 67 19:47:41 -765.426984 8.289349 BFGS: 68 19:47:42 -766.664835 8.271199 BFGS: 69 19:47:43 -767.899619 8.251561 BFGS: 70 19:47:43 -769.131753 8.234131 BFGS: 71 19:47:44 -770.361029 8.213470 BFGS: 72 19:47:44 -771.587264 8.192710 BFGS: 73 19:47:45 -772.810363 8.171503 BFGS: 74 19:47:45 -774.030370 8.149892 BFGS: 75 19:47:46 -775.246727 8.128150 BFGS: 76 19:47:46 -776.459017 8.106658 BFGS: 77 19:47:47 -777.667848 8.084211 BFGS: 78 19:47:48 -778.872830 8.060555 BFGS: 79 19:47:49 -780.074091 8.036355 BFGS: 80 19:47:49 -781.271413 8.011575 BFGS: 81 19:47:50 -782.464690 7.986228 BFGS: 82 19:47:51 -783.653801 7.960295 BFGS: 83 19:47:52 -784.838627 7.933769 BFGS: 84 19:47:53 -786.019175 7.909064 BFGS: 85 19:47:54 -787.195467 7.880999 BFGS: 86 19:47:54 -788.367044 7.852684 BFGS: 87 19:47:55 -789.533883 7.823642 BFGS: 88 19:47:55 -790.695852 7.793967 BFGS: 89 19:47:56 -791.852837 7.763623 BFGS: 90 19:47:57 -793.004722 7.732606 BFGS: 91 19:47:57 -794.151394 7.700904 BFGS: 92 19:47:58 -795.292739 7.668507 BFGS: 93 19:47:59 -796.428646 7.635404 BFGS: 94 19:48:00 -797.559003 7.601588 BFGS: 95 19:48:01 -798.683702 7.567048 BFGS: 96 19:48:02 -799.802634 7.531776 BFGS: 97 19:48:03 -800.915791 7.496248 BFGS: 98 19:48:04 -802.023087 7.459398 BFGS: 99 19:48:05 -803.124292 7.421889 BFGS: 100 19:48:06 -804.219322 7.383635 BFGS: 101 19:48:06 -805.308171 7.345379 BFGS: 102 19:48:06 -806.390821 7.308872 BFGS: 103 19:48:07 -807.467552 7.270636 BFGS: 104 19:48:07 -808.538031 7.232221 BFGS: 105 19:48:08 -809.602432 7.192125 BFGS: 106 19:48:09 -810.660327 7.152048 BFGS: 107 19:48:09 -811.711764 7.108340 BFGS: 108 19:48:10 -812.756407 7.063826 BFGS: 109 19:48:11 -813.794113 7.018585 BFGS: 110 19:48:12 -814.824880 6.972731 BFGS: 111 19:48:12 -815.849065 6.926022 BFGS: 112 19:48:13 -816.866084 6.878342 BFGS: 113 19:48:13 -817.876123 6.831350 BFGS: 114 19:48:14 -818.879224 6.782397 BFGS: 115 19:48:15 -819.875248 6.732535 BFGS: 116 19:48:16 -820.864271 6.685884 BFGS: 117 19:48:17 -821.846975 6.634187 BFGS: 118 19:48:18 -822.822725 6.582140 BFGS: 119 19:48:18 -823.791554 6.529425 BFGS: 120 19:48:19 -824.753631 6.476068 BFGS: 121 19:48:20 -825.709149 6.422363 BFGS: 122 19:48:21 -826.658457 6.369724 BFGS: 123 19:48:22 -827.602032 6.315200 BFGS: 124 19:48:22 -828.540332 6.262890 BFGS: 125 19:48:23 -829.473255 6.206697 BFGS: 126 19:48:24 -830.401063 6.150671 BFGS: 127 19:48:25 -831.324339 6.094381 BFGS: 128 19:48:26 -832.243852 6.038000 BFGS: 129 19:48:27 -833.160670 5.981245 BFGS: 130 19:48:28 -834.074908 5.924946 BFGS: 131 19:48:29 -834.987197 5.868726 BFGS: 132 19:48:29 -835.898665 5.813739 BFGS: 133 19:48:30 -836.810175 5.758058 BFGS: 134 19:48:30 -837.722520 5.702794 BFGS: 135 19:48:31 -838.636638 5.648402 BFGS: 136 19:48:31 -839.553025 5.595365 BFGS: 137 19:48:32 -840.472313 5.545672 BFGS: 138 19:48:32 -841.392972 5.495791 BFGS: 139 19:48:33 -842.236316 5.426491 BFGS: 140 19:48:34 -843.212313 5.388436 BFGS: 141 19:48:35 -844.164158 5.330078 BFGS: 142 19:48:36 -845.144998 5.297686 BFGS: 143 19:48:36 -846.261074 5.270324 BFGS: 144 19:48:37 -847.431555 5.258851 BFGS: 145 19:48:39 -848.710992 5.260195 BFGS: 146 19:48:39 -850.087478 5.278103 BFGS: 147 19:48:40 -851.575274 5.301846 BFGS: 148 19:48:40 -853.180395 5.344289 BFGS: 149 19:48:41 -854.917306 5.394923 BFGS: 150 19:48:42 -856.797109 5.463520 BFGS: 151 19:48:42 -858.839817 5.540499 BFGS: 152 19:48:43 -861.060375 5.639251 BFGS: 153 19:48:44 -863.470966 5.747724 BFGS: 154 19:48:45 -866.088984 5.878861 BFGS: 155 19:48:45 -868.921044 6.017367 BFGS: 156 19:48:46 -871.978686 6.174592 BFGS: 157 19:48:47 -875.258410 6.339183 BFGS: 158 19:48:48 -878.740053 6.509643 BFGS: 159 19:48:50 -882.358893 6.700530 BFGS: 160 19:48:50 -885.970504 6.900880 BFGS: 161 19:48:51 -889.306623 7.086014 BFGS: 162 19:48:52 -891.985358 7.210689 BFGS: 163 19:48:53 -894.240749 7.295416 BFGS: 164 19:48:53 -896.210782 7.353164 BFGS: 165 19:48:54 -898.163589 7.409063 BFGS: 166 19:48:55 -901.313936 7.583659 BFGS: 167 19:48:56 -903.015073 7.619778 BFGS: 168 19:48:56 -904.627810 7.651041 BFGS: 169 19:48:57 -906.295403 7.684853 BFGS: 170 19:48:58 -907.912939 7.733800 BFGS: 171 19:48:58 -909.890746 7.871123 BFGS: 172 19:48:59 -911.842426 7.937105 BFGS: 173 19:49:00 -913.717153 7.996948 BFGS: 174 19:49:00 -915.577939 8.057010 BFGS: 175 19:49:01 -917.427179 8.115274 BFGS: 176 19:49:02 -919.263232 8.172607 BFGS: 177 19:49:02 -921.085804 8.228965 BFGS: 178 19:49:03 -922.894010 8.284210 BFGS: 179 19:49:04 -924.686892 8.338142 BFGS: 180 19:49:04 -926.465635 8.390852 BFGS: 181 19:49:05 -928.226665 8.443310 BFGS: 182 19:49:06 -929.968963 8.493000 BFGS: 183 19:49:06 -931.694432 8.539713 BFGS: 184 19:49:07 -933.400411 8.584668 BFGS: 185 19:49:08 -935.087168 8.626128 BFGS: 186 19:49:08 -936.753218 8.665046 BFGS: 187 19:49:09 -938.398260 8.700933 BFGS: 188 19:49:09 -940.022346 8.736940 BFGS: 189 19:49:10 -941.625294 8.769573 BFGS: 190 19:49:10 -943.205084 8.796655 BFGS: 191 19:49:11 -944.763106 8.820179 BFGS: 192 19:49:11 -946.299010 8.840673 BFGS: 193 19:49:12 -947.813562 8.860783 BFGS: 194 19:49:13 -949.304753 8.874821 BFGS: 195 19:49:14 -950.777739 8.886044 BFGS: 196 19:49:14 -952.232014 8.895154 BFGS: 197 19:49:15 -953.668351 8.900815 BFGS: 198 19:49:15 -955.089325 8.906092 BFGS: 199 19:49:16 -956.493007 8.905795 BFGS: 200 19:49:17 -957.886207 8.908927 BFGS: 201 19:49:17 -959.262768 8.903453 BFGS: 202 19:49:18 -960.631882 8.902930 BFGS: 203 19:49:18 -961.988171 8.899048 BFGS: 204 19:49:19 -963.336299 8.893876 BFGS: 205 19:49:20 -964.677439 8.885566 BFGS: 206 19:49:20 -966.012754 8.877768 BFGS: 207 19:49:21 -967.343738 8.868561 BFGS: 208 19:49:22 -968.671576 8.859091 BFGS: 209 19:49:23 -969.996972 8.851304 BFGS: 210 19:49:23 -971.321582 8.840751 BFGS: 211 19:49:24 -972.647783 8.829628 BFGS: 212 19:49:25 -973.976287 8.822119 BFGS: 213 19:49:26 -975.306483 8.815712 BFGS: 214 19:49:26 -976.642078 8.804577 BFGS: 215 19:49:27 -977.978535 8.795443 BFGS: 216 19:49:27 -979.316194 8.783387 BFGS: 217 19:49:27 -980.652744 8.771591 BFGS: 218 19:49:28 -981.991593 8.761092 BFGS: 219 19:49:29 -983.334763 8.737023 BFGS: 220 19:49:29 -984.678221 8.713516 BFGS: 221 19:49:29 -986.023520 8.694007 BFGS: 222 19:49:29 -987.374084 8.671659 BFGS: 223 19:49:30 -988.736603 8.654274 BFGS: 224 19:49:30 -990.107442 8.633290 BFGS: 225 19:49:31 -991.493605 8.614653 BFGS: 226 19:49:31 -992.901134 8.600130 BFGS: 227 19:49:32 -994.330894 8.585279 BFGS: 228 19:49:32 -995.789182 8.677114 BFGS: 229 19:49:33 -997.279279 8.928943 BFGS: 230 19:49:34 -998.811026 9.174401 BFGS: 231 19:49:34 -1000.391255 9.440966 BFGS: 232 19:49:35 -1002.032745 9.687467 BFGS: 233 19:49:36 -1003.743864 9.964840 BFGS: 234 19:49:36 -1005.545887 10.205188 BFGS: 235 19:49:37 -1007.456414 10.488166 BFGS: 236 19:49:38 -1009.505188 10.713393 BFGS: 237 19:49:40 -1011.718783 10.992201 BFGS: 238 19:49:41 -1014.152208 11.157941 BFGS: 239 19:49:42 -1016.843350 11.423416 BFGS: 240 19:49:43 -1019.882190 11.450563 BFGS: 241 19:49:43 -1023.282011 11.686145 BFGS: 242 19:49:45 -1027.193248 11.432066 BFGS: 243 19:49:45 -1031.533779 11.748375 BFGS: 244 19:49:46 -1036.324770 10.789482 BFGS: 245 19:49:46 -1040.164345 10.485726 BFGS: 246 19:49:47 -1045.762860 10.714615 BFGS: 247 19:49:48 -1051.336412 10.670763 BFGS: 248 19:49:48 -1056.964848 10.959262 BFGS: 249 19:49:49 -1062.631080 10.841695 BFGS: 250 19:49:49 -1067.755574 10.578024 BFGS: 251 19:49:50 -1072.131434 10.246057 BFGS: 252 19:49:50 -1075.911886 9.911523 BFGS: 253 19:49:51 -1079.251835 9.584791 BFGS: 254 19:49:52 -1082.294424 9.499460 BFGS: 255 19:49:52 -1085.118541 9.511348 BFGS: 256 19:49:53 -1087.792410 9.519346 BFGS: 257 19:49:54 -1090.349106 9.518603 BFGS: 258 19:49:55 -1092.822311 9.515804 BFGS: 259 19:49:55 -1095.226263 9.507396 BFGS: 260 19:49:56 -1097.577910 9.497782 BFGS: 261 19:49:57 -1099.887193 9.486569 BFGS: 262 19:49:57 -1102.140762 9.475108 BFGS: 263 19:49:58 -1104.347873 9.460591 BFGS: 264 19:49:59 -1106.518794 9.449680 BFGS: 265 19:50:00 -1108.652086 9.438521 BFGS: 266 19:50:01 -1110.761309 9.426335 BFGS: 267 19:50:02 -1112.842840 9.415471 BFGS: 268 19:50:03 -1114.915959 9.406586 BFGS: 269 19:50:03 -1116.966920 9.396105 BFGS: 270 19:50:04 -1119.016379 9.389748 BFGS: 271 19:50:05 -1121.052093 9.382870 BFGS: 272 19:50:05 -1123.089024 9.382232 BFGS: 273 19:50:06 -1125.120134 9.379830 BFGS: 274 19:50:07 -1127.154001 9.382536 BFGS: 275 19:50:08 -1129.186821 9.383316 BFGS: 276 19:50:08 -1131.222168 9.385923 BFGS: 277 19:50:09 -1133.258357 9.389865 BFGS: 278 19:50:10 -1135.296422 9.396709 BFGS: 279 19:50:10 -1137.334797 9.511349 BFGS: 280 19:50:11 -1139.379109 9.645828 BFGS: 281 19:50:11 -1141.423000 9.788075 BFGS: 282 19:50:12 -1143.469160 9.919692 BFGS: 283 19:50:13 -1145.508283 10.064323 BFGS: 284 19:50:14 -1147.553120 10.187879 BFGS: 285 19:50:15 -1149.588129 10.325956 BFGS: 286 19:50:15 -1151.625395 10.445917 BFGS: 287 19:50:16 -1153.651380 10.576688 BFGS: 288 19:50:17 -1155.676399 10.691743 BFGS: 289 19:50:18 -1157.684650 10.814164 BFGS: 290 19:50:19 -1159.686822 10.920831 BFGS: 291 19:50:20 -1161.669050 11.036843 BFGS: 292 19:50:20 -1163.641958 11.133596 BFGS: 293 19:50:21 -1165.591376 11.238029 BFGS: 294 19:50:22 -1167.525559 11.325156 BFGS: 295 19:50:24 -1169.434949 11.424738 BFGS: 296 19:50:25 -1171.325277 11.503625 BFGS: 297 19:50:26 -1173.186616 11.594999 BFGS: 298 19:50:26 -1175.025419 11.666259 BFGS: 299 19:50:27 -1176.835516 11.750162 BFGS: 300 19:50:28 -1178.620660 11.808710 BFGS: 301 19:50:29 -1180.375461 11.889824 BFGS: 302 19:50:31 -1182.106114 11.937168 BFGS: 303 19:50:31 -1183.804419 12.014408 BFGS: 304 19:50:32 -1185.478928 12.057623 BFGS: 305 19:50:33 -1187.122995 12.128231 BFGS: 306 19:50:34 -1188.740689 12.169506 BFGS: 307 19:50:35 -1190.333909 12.231844 BFGS: 308 19:50:35 -1191.899983 12.271366 BFGS: 309 19:50:36 -1193.447763 12.326050 BFGS: 310 19:50:37 -1194.968136 12.363872 BFGS: 311 19:50:37 -1196.475628 12.413707 BFGS: 312 19:50:38 -1197.957069 12.450203 BFGS: 313 19:50:39 -1199.429595 12.494062 BFGS: 314 19:50:39 -1200.882012 12.531028 BFGS: 315 19:50:40 -1202.326238 12.568985 BFGS: 316 19:50:41 -1203.758439 12.601790 BFGS: 317 19:50:41 -1205.183673 12.634329 BFGS: 318 19:50:42 -1206.604042 12.662213 BFGS: 319 19:50:43 -1208.020512 12.690787 BFGS: 320 19:50:43 -1209.437089 12.718021 BFGS: 321 19:50:43 -1210.857117 12.741186 BFGS: 322 19:50:44 -1212.280883 12.764030 BFGS: 323 19:50:45 -1213.711626 12.779807 BFGS: 324 19:50:45 -1215.147939 12.802688 BFGS: 325 19:50:46 -1216.596393 12.810916 BFGS: 326 19:50:47 -1218.052904 12.830436 BFGS: 327 19:50:47 -1219.525402 12.830701 BFGS: 328 19:50:48 -1221.009156 12.847515 BFGS: 329 19:50:48 -1222.514896 12.832909 BFGS: 330 19:50:49 -1224.031471 12.850579 BFGS: 331 19:50:50 -1225.575397 12.812198 BFGS: 332 19:50:50 -1227.120526 12.852557 BFGS: 333 19:50:50 -1228.736280 12.657029 BFGS: 334 19:50:51 -1230.345010 12.494664 BFGS: 335 19:50:52 -1231.953505 12.326823 BFGS: 336 19:50:53 -1233.563559 12.157592 BFGS: 337 19:50:54 -1235.173184 11.975609 BFGS: 338 19:50:55 -1236.780947 11.787742 BFGS: 339 19:50:56 -1238.383289 11.580891 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-1991.580761 12.435381 BFGS: 9890 21:40:46 -1991.580761 12.435381 BFGS: 9891 21:40:47 -1991.580761 12.435381 BFGS: 9892 21:40:47 -1991.580761 12.435381 BFGS: 9893 21:40:48 -1991.580761 12.435381 BFGS: 9894 21:40:48 -1991.580761 12.435381 BFGS: 9895 21:40:49 -1991.580761 12.435381 BFGS: 9896 21:40:49 -1991.580761 12.435381 BFGS: 9897 21:40:50 -1991.580761 12.435381 BFGS: 9898 21:40:50 -1991.580761 12.435381 BFGS: 9899 21:40:51 -1991.580761 12.435381 BFGS: 9900 21:40:52 -1991.580761 12.435381 BFGS: 9901 21:40:52 -1991.580761 12.435381 BFGS: 9902 21:40:52 -1991.580761 12.435381 BFGS: 9903 21:40:53 -1991.580761 12.435381 BFGS: 9904 21:40:53 -1991.580761 12.435381 BFGS: 9905 21:40:54 -1991.580761 12.435381 BFGS: 9906 21:40:54 -1991.580761 12.435381 BFGS: 9907 21:40:55 -1991.580761 12.435381 BFGS: 9908 21:40:55 -1991.580761 12.435381 BFGS: 9909 21:40:56 -1991.580761 12.435381 BFGS: 9910 21:40:56 -1991.580761 12.435381 BFGS: 9911 21:40:56 -1991.580761 12.435381 BFGS: 9912 21:40:57 -1991.580761 12.435381 BFGS: 9913 21:40:57 -1991.580761 12.435381 BFGS: 9914 21:40:58 -1991.580761 12.435381 BFGS: 9915 21:40:58 -1991.580761 12.435381 BFGS: 9916 21:40:59 -1991.580761 12.435381 BFGS: 9917 21:40:59 -1991.580761 12.435381 BFGS: 9918 21:41:00 -1991.580761 12.435381 BFGS: 9919 21:41:00 -1991.580761 12.435381 BFGS: 9920 21:41:01 -1991.580761 12.435381 BFGS: 9921 21:41:01 -1991.580761 12.435381 BFGS: 9922 21:41:02 -1991.580761 12.435381 BFGS: 9923 21:41:02 -1991.580761 12.435381 BFGS: 9924 21:41:03 -1991.580761 12.435381 BFGS: 9925 21:41:03 -1991.580761 12.435381 BFGS: 9926 21:41:03 -1991.580761 12.435381 BFGS: 9927 21:41:04 -1991.580761 12.435381 BFGS: 9928 21:41:04 -1991.580761 12.435381 BFGS: 9929 21:41:04 -1991.580761 12.435381 BFGS: 9930 21:41:05 -1991.580761 12.435381 BFGS: 9931 21:41:05 -1991.580761 12.435381 BFGS: 9932 21:41:05 -1991.580761 12.435381 BFGS: 9933 21:41:05 -1991.580761 12.435381 BFGS: 9934 21:41:06 -1991.580761 12.435381 BFGS: 9935 21:41:06 -1991.580761 12.435381 BFGS: 9936 21:41:06 -1991.580761 12.435381 BFGS: 9937 21:41:07 -1991.580761 12.435381 BFGS: 9938 21:41:07 -1991.580761 12.435381 BFGS: 9939 21:41:07 -1991.580761 12.435381 BFGS: 9940 21:41:08 -1991.580761 12.435381 BFGS: 9941 21:41:08 -1991.580761 12.435381 BFGS: 9942 21:41:09 -1991.580761 12.435381 BFGS: 9943 21:41:09 -1991.580761 12.435381 BFGS: 9944 21:41:09 -1991.580761 12.435381 BFGS: 9945 21:41:09 -1991.580761 12.435381 BFGS: 9946 21:41:10 -1991.580761 12.435381 BFGS: 9947 21:41:10 -1991.580761 12.435381 BFGS: 9948 21:41:10 -1991.580761 12.435381 BFGS: 9949 21:41:11 -1991.580761 12.435381 BFGS: 9950 21:41:11 -1991.580761 12.435381 BFGS: 9951 21:41:11 -1991.580761 12.435381 BFGS: 9952 21:41:11 -1991.580761 12.435381 BFGS: 9953 21:41:12 -1991.580761 12.435381 BFGS: 9954 21:41:12 -1991.580761 12.435381 BFGS: 9955 21:41:12 -1991.580761 12.435381 BFGS: 9956 21:41:12 -1991.580761 12.435381 BFGS: 9957 21:41:13 -1991.580761 12.435381 BFGS: 9958 21:41:13 -1991.580761 12.435381 BFGS: 9959 21:41:13 -1991.580761 12.435381 BFGS: 9960 21:41:14 -1991.580761 12.435381 BFGS: 9961 21:41:14 -1991.580761 12.435381 BFGS: 9962 21:41:14 -1991.580761 12.435381 BFGS: 9963 21:41:15 -1991.580761 12.435381 BFGS: 9964 21:41:15 -1991.580761 12.435381 BFGS: 9965 21:41:16 -1991.580761 12.435381 BFGS: 9966 21:41:16 -1991.580761 12.435381 BFGS: 9967 21:41:16 -1991.580761 12.435381 BFGS: 9968 21:41:17 -1991.580761 12.435381 BFGS: 9969 21:41:17 -1991.580761 12.435381 BFGS: 9970 21:41:17 -1991.580761 12.435381 BFGS: 9971 21:41:18 -1991.580761 12.435381 BFGS: 9972 21:41:18 -1991.580761 12.435381 BFGS: 9973 21:41:18 -1991.580761 12.435381 BFGS: 9974 21:41:18 -1991.580761 12.435381 BFGS: 9975 21:41:19 -1991.580761 12.435381 BFGS: 9976 21:41:19 -1991.580761 12.435381 BFGS: 9977 21:41:19 -1991.580761 12.435381 BFGS: 9978 21:41:19 -1991.580761 12.435381 BFGS: 9979 21:41:19 -1991.580761 12.435381 BFGS: 9980 21:41:20 -1991.580761 12.435381 BFGS: 9981 21:41:20 -1991.580761 12.435381 BFGS: 9982 21:41:20 -1991.580761 12.435381 BFGS: 9983 21:41:21 -1991.580761 12.435381 BFGS: 9984 21:41:21 -1991.580761 12.435381 BFGS: 9985 21:41:22 -1991.580761 12.435381 BFGS: 9986 21:41:22 -1991.580761 12.435381 BFGS: 9987 21:41:22 -1991.580761 12.435381 BFGS: 9988 21:41:23 -1991.580761 12.435381 BFGS: 9989 21:41:23 -1991.580761 12.435381 BFGS: 9990 21:41:23 -1991.580761 12.435381 BFGS: 9991 21:41:23 -1991.580761 12.435381 BFGS: 9992 21:41:24 -1991.580761 12.435381 BFGS: 9993 21:41:24 -1991.580761 12.435381 BFGS: 9994 21:41:25 -1991.580761 12.435381 BFGS: 9995 21:41:25 -1991.580761 12.435381 BFGS: 9996 21:41:25 -1991.580761 12.435381 BFGS: 9997 21:41:26 -1991.580761 12.435381 BFGS: 9998 21:41:26 -1991.580761 12.435381 BFGS: 9999 21:41:26 -1991.580761 12.435381 BFGS: 10000 21:41:26 -1991.580761 12.435381 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.4315056970575 eV/Angstrom Maximum stress component: 1.2113656902505499 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 4.53617728e-01 2.50000000e-01] [0.00000000e+00 5.46382272e-01 7.50000000e-01] [5.00000000e-01 9.53617728e-01 2.50000000e-01] [5.00000000e-01 4.63822715e-02 7.50000000e-01] [4.01251550e-01 1.38122874e-16 3.49008592e-30] [5.98748450e-01 1.38122874e-16 5.00000000e-01] [9.01251550e-01 5.00000000e-01 2.29058703e-30] [9.87484497e-02 5.00000000e-01 5.00000000e-01] [5.98748450e-01 1.38122874e-16 1.76312693e-29] [4.01251550e-01 1.38122874e-16 5.00000000e-01] [9.87484497e-02 5.00000000e-01 1.22044843e-29] [9.01251550e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.87037746e-01 4.78423656e-01] [1.84823241e-36 1.12962254e-01 9.78423656e-01] [0.00000000e+00 8.87037746e-01 2.15763443e-02] [0.00000000e+00 1.12962254e-01 5.21576344e-01] [5.00000000e-01 3.87037746e-01 4.78423656e-01] [5.00000000e-01 6.12962254e-01 9.78423656e-01] [5.00000000e-01 3.87037746e-01 2.15763443e-02] [5.00000000e-01 6.12962254e-01 5.21576344e-01] [0.00000000e+00 6.66799795e-01 3.81249254e-01] [1.70148216e-37 3.33200205e-01 8.81249254e-01] [0.00000000e+00 6.66799795e-01 1.18750746e-01] [1.10133719e-36 3.33200205e-01 6.18750746e-01] [5.00000000e-01 1.66799795e-01 3.81249254e-01] [5.00000000e-01 8.33200205e-01 8.81249254e-01] [5.00000000e-01 1.66799795e-01 1.18750746e-01] [5.00000000e-01 8.33200205e-01 6.18750746e-01] [1.02307777e-01 7.26109474e-02 2.50000000e-01] [8.97692223e-01 9.27389053e-01 7.50000000e-01] [8.97692223e-01 7.26109474e-02 2.50000000e-01] [1.02307777e-01 9.27389053e-01 7.50000000e-01] [6.02307777e-01 5.72610947e-01 2.50000000e-01] [3.97692223e-01 4.27389053e-01 7.50000000e-01] [3.97692223e-01 5.72610947e-01 2.50000000e-01] [6.02307777e-01 4.27389053e-01 7.50000000e-01] [4.03128084e-01 3.32536680e-01 2.50000000e-01] [5.96871916e-01 6.67463320e-01 7.50000000e-01] [5.96871916e-01 3.32536680e-01 2.50000000e-01] [4.03128084e-01 6.67463320e-01 7.50000000e-01] [9.03128084e-01 8.32536680e-01 2.50000000e-01] [9.68719157e-02 1.67463320e-01 7.50000000e-01] [9.68719157e-02 8.32536680e-01 2.50000000e-01] [9.03128084e-01 1.67463320e-01 7.50000000e-01] [7.11326748e-01 1.75694750e-01 3.86894684e-01] [2.88673252e-01 8.24305250e-01 8.86894684e-01] [2.88673252e-01 1.75694750e-01 1.13105316e-01] [7.11326748e-01 8.24305250e-01 6.13105316e-01] [2.11326748e-01 6.75694750e-01 3.86894684e-01] [7.88673252e-01 3.24305250e-01 8.86894684e-01] [7.88673252e-01 6.75694750e-01 1.13105316e-01] [2.11326748e-01 3.24305250e-01 6.13105316e-01] [2.88673252e-01 8.24305250e-01 6.13105316e-01] [7.11326748e-01 1.75694750e-01 1.13105316e-01] [7.11326748e-01 8.24305250e-01 8.86894684e-01] [2.88673252e-01 1.75694750e-01 3.86894684e-01] [7.88673252e-01 3.24305250e-01 6.13105316e-01] [2.11326748e-01 6.75694750e-01 1.13105316e-01] [2.11326748e-01 3.24305250e-01 8.86894684e-01] [7.88673252e-01 6.75694750e-01 3.86894684e-01] [7.66087196e-01 9.36500415e-01 3.86236450e-01] [2.33912804e-01 6.34995849e-02 8.86236450e-01] [2.33912804e-01 9.36500415e-01 1.13763550e-01] [7.66087196e-01 6.34995849e-02 6.13763550e-01] [2.66087196e-01 4.36500415e-01 3.86236450e-01] [7.33912804e-01 5.63499585e-01 8.86236450e-01] [7.33912804e-01 4.36500415e-01 1.13763550e-01] [2.66087196e-01 5.63499585e-01 6.13763550e-01] [2.33912804e-01 6.34995849e-02 6.13763550e-01] [7.66087196e-01 9.36500415e-01 1.13763550e-01] [7.66087196e-01 6.34995849e-02 8.86236450e-01] [2.33912804e-01 9.36500415e-01 3.86236450e-01] [7.33912804e-01 5.63499585e-01 6.13763550e-01] [2.66087196e-01 4.36500415e-01 1.13763550e-01] [2.66087196e-01 5.63499585e-01 8.86236450e-01] [7.33912804e-01 4.36500415e-01 3.86236450e-01] [8.97996353e-01 2.81454581e-01 3.84779975e-01] [1.02003647e-01 7.18545419e-01 8.84779975e-01] [1.02003647e-01 2.81454581e-01 1.15220025e-01] [8.97996353e-01 7.18545419e-01 6.15220025e-01] [3.97996353e-01 7.81454581e-01 3.84779975e-01] [6.02003647e-01 2.18545419e-01 8.84779975e-01] [6.02003647e-01 7.81454581e-01 1.15220025e-01] [3.97996353e-01 2.18545419e-01 6.15220025e-01] [1.02003647e-01 7.18545419e-01 6.15220025e-01] [8.97996353e-01 2.81454581e-01 1.15220025e-01] [8.97996353e-01 7.18545419e-01 8.84779975e-01] [1.02003647e-01 2.81454581e-01 3.84779975e-01] [6.02003647e-01 2.18545419e-01 6.15220025e-01] [3.97996353e-01 7.81454581e-01 1.15220025e-01] [3.97996353e-01 2.18545419e-01 8.84779975e-01] [6.02003647e-01 7.81454581e-01 3.84779975e-01]] cellpar = Cell([[10.493719043617629, -1.8919132759625352e-35, 0.0], [-1.877456978582706e-35, 8.976386040143584, 0.0], [0.0, 0.0, 8.274220093061519]]) forces = [[-8.27810025e-30 7.43150570e+00 0.00000000e+00] [ 4.13905790e-30 -7.43150570e+00 9.79081313e-30] [-1.55433737e-35 7.43150570e+00 0.00000000e+00] [ 1.55433737e-35 -7.43150570e+00 -6.52720875e-30] [ 2.19740465e+00 -3.96170224e-36 1.30544175e-29] [-2.19740465e+00 3.96170224e-36 0.00000000e+00] [ 2.19740465e+00 -3.96170224e-36 2.61088350e-29] [-2.19740465e+00 1.23919640e-29 0.00000000e+00] [-2.19740465e+00 3.96170224e-36 3.91632525e-29] [ 2.19740465e+00 -3.96170224e-36 0.00000000e+00] [-2.19740465e+00 3.96170224e-36 -2.61088350e-29] [ 2.19740465e+00 -1.41622440e-29 0.00000000e+00] [ 3.63104251e-36 -1.73605253e+00 -1.11260917e-01] [ 2.06951754e-30 1.73605253e+00 -1.11260917e-01] [-2.06951754e-30 -1.73605253e+00 1.11260917e-01] [-3.63104251e-36 1.73605253e+00 1.11260917e-01] [ 3.63104251e-36 -1.73605253e+00 -1.11260917e-01] [-3.63104251e-36 1.73605253e+00 -1.11260917e-01] [-4.13903872e-30 -1.73605253e+00 1.11260917e-01] [ 4.13903872e-30 1.73605253e+00 1.11260917e-01] [-1.65561752e-29 2.76457552e+00 -1.53519385e+00] [ 1.65561752e-29 -2.76457552e+00 -1.53519385e+00] [ 1.65561636e-29 2.76457552e+00 1.53519385e+00] [-1.65561636e-29 -2.76457552e+00 1.53519385e+00] [-5.78225087e-36 2.76457552e+00 -1.53519385e+00] [ 5.78225087e-36 -2.76457552e+00 -1.53519385e+00] [-5.78225087e-36 2.76457552e+00 1.53519385e+00] [ 5.78225087e-36 -2.76457552e+00 1.53519385e+00] [-8.67188707e-01 5.92670368e+00 0.00000000e+00] [ 8.67188707e-01 -5.92670368e+00 7.34310985e-30] [ 8.67188707e-01 5.92670368e+00 0.00000000e+00] [-8.67188707e-01 -5.92670368e+00 -1.95816263e-29] [-8.67188707e-01 5.92670368e+00 0.00000000e+00] [ 8.67188707e-01 -5.92670368e+00 1.63180219e-30] [ 8.67188707e-01 5.92670368e+00 0.00000000e+00] [-8.67188707e-01 -5.92670368e+00 2.28452306e-29] [-3.25009781e+00 -3.57530255e+00 0.00000000e+00] [ 3.25009781e+00 3.57530255e+00 -9.79081313e-30] [ 3.25009781e+00 -3.57530255e+00 0.00000000e+00] [-3.25009781e+00 3.57530255e+00 -1.95816263e-29] [-3.25009781e+00 -3.57530255e+00 0.00000000e+00] [ 3.25009781e+00 3.57530255e+00 2.61088350e-29] [ 3.25009781e+00 -3.57530255e+00 0.00000000e+00] [-3.25009781e+00 3.57530255e+00 -4.24268569e-29] [ 3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 -3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 3.01575947e+00 1.82810265e+00] [ 3.51886929e+00 -3.01575947e+00 -1.82810265e+00] [-3.51886929e+00 3.01575947e+00 -1.82810265e+00] [ 3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 -2.88864545e+00] [-3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-3.31829533e-01 1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 -1.59318775e+00 -2.88864545e+00] [ 3.31829533e-01 1.59318775e+00 2.88864545e+00] [-3.31829533e-01 -1.59318775e+00 2.88864545e+00] [-5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 -1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 1.15906622e+00 -4.89212621e-01] [-5.02531787e+00 -1.15906622e+00 4.89212621e-01] [ 5.02531787e+00 1.15906622e+00 4.89212621e-01]] stress = [1.56984668e-01 2.42092047e-01 1.21136569e+00 0.00000000e+00 0.00000000e+00 3.34987749e-32] energy per atom = -21.64761697179749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0