element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:24 229.729947 4.2274 BFGS: 1 15:39:24 228.958727 4.2104 BFGS: 2 15:39:24 228.203026 4.1938 BFGS: 3 15:39:25 227.460812 4.1777 BFGS: 4 15:39:25 226.730595 4.1617 BFGS: 5 15:39:25 226.011325 4.1459 BFGS: 6 15:39:25 225.302084 4.1303 BFGS: 7 15:39:25 224.602066 4.1148 BFGS: 8 15:39:26 223.910513 4.1006 BFGS: 9 15:39:26 223.226763 4.0867 BFGS: 10 15:39:26 222.550286 4.0728 BFGS: 11 15:39:26 221.880569 4.0594 BFGS: 12 15:39:27 221.217123 4.0461 BFGS: 13 15:39:27 220.559467 4.0339 BFGS: 14 15:39:27 219.907195 4.0218 BFGS: 15 15:39:27 219.260001 4.0097 BFGS: 16 15:39:27 218.617573 3.9983 BFGS: 17 15:39:27 217.979628 3.9871 BFGS: 18 15:39:27 217.345946 3.9760 BFGS: 19 15:39:28 216.716240 3.9650 BFGS: 20 15:39:28 216.090309 3.9540 BFGS: 21 15:39:28 215.467985 3.9430 BFGS: 22 15:39:28 214.849109 3.9323 BFGS: 23 15:39:28 214.233530 3.9218 BFGS: 24 15:39:28 213.621128 3.9113 BFGS: 25 15:39:28 213.011787 3.9009 BFGS: 26 15:39:28 212.405399 3.8905 BFGS: 27 15:39:28 211.801861 3.8801 BFGS: 28 15:39:28 211.201044 3.8698 BFGS: 29 15:39:28 210.602819 3.8596 BFGS: 30 15:39:28 210.007055 3.8493 BFGS: 31 15:39:28 209.413661 3.8391 BFGS: 32 15:39:28 208.822572 3.8289 BFGS: 33 15:39:29 208.233726 3.8188 BFGS: 34 15:39:29 207.647066 3.8086 BFGS: 35 15:39:29 207.062539 3.7985 BFGS: 36 15:39:29 206.480096 3.7884 BFGS: 37 15:39:29 205.899692 3.7784 BFGS: 38 15:39:29 205.321284 3.7683 BFGS: 39 15:39:29 204.744833 3.7583 BFGS: 40 15:39:29 204.170302 3.7483 BFGS: 41 15:39:30 203.597656 3.7383 BFGS: 42 15:39:30 203.026863 3.7283 BFGS: 43 15:39:30 202.457893 3.7183 BFGS: 44 15:39:30 201.890719 3.7084 BFGS: 45 15:39:30 201.325314 3.6985 BFGS: 46 15:39:30 200.761653 3.6886 BFGS: 47 15:39:31 200.199713 3.6788 BFGS: 48 15:39:31 199.639474 3.6689 BFGS: 49 15:39:31 199.080913 3.6591 BFGS: 50 15:39:31 198.523979 3.6493 BFGS: 51 15:39:31 197.968580 3.6396 BFGS: 52 15:39:31 197.414691 3.6298 BFGS: 53 15:39:31 196.862298 3.6201 BFGS: 54 15:39:31 196.311387 3.6104 BFGS: 55 15:39:31 195.761945 3.6008 BFGS: 56 15:39:32 195.213959 3.5911 BFGS: 57 15:39:32 194.667419 3.5815 BFGS: 58 15:39:32 194.122313 3.5719 BFGS: 59 15:39:32 193.578631 3.5623 BFGS: 60 15:39:32 193.036363 3.5527 BFGS: 61 15:39:33 192.495501 3.5432 BFGS: 62 15:39:33 191.956036 3.5337 BFGS: 63 15:39:33 191.417959 3.5242 BFGS: 64 15:39:33 190.881263 3.5147 BFGS: 65 15:39:33 190.345940 3.5052 BFGS: 66 15:39:34 189.811983 3.4958 BFGS: 67 15:39:34 189.279385 3.4864 BFGS: 68 15:39:34 188.748141 3.4770 BFGS: 69 15:39:34 188.218242 3.4676 BFGS: 70 15:39:34 187.689677 3.4586 BFGS: 71 15:39:34 187.162454 3.4495 BFGS: 72 15:39:34 186.636568 3.4405 BFGS: 73 15:39:34 186.112012 3.4315 BFGS: 74 15:39:34 185.588781 3.4225 BFGS: 75 15:39:34 185.066869 3.4135 BFGS: 76 15:39:34 184.546270 3.4046 BFGS: 77 15:39:34 184.026980 3.3957 BFGS: 78 15:39:35 183.508991 3.3868 BFGS: 79 15:39:35 182.992300 3.3779 BFGS: 80 15:39:35 182.476900 3.3690 BFGS: 81 15:39:35 181.962786 3.3602 BFGS: 82 15:39:35 181.449954 3.3514 BFGS: 83 15:39:35 180.938398 3.3426 BFGS: 84 15:39:35 180.428112 3.3338 BFGS: 85 15:39:35 179.919092 3.3251 BFGS: 86 15:39:35 179.411332 3.3164 BFGS: 87 15:39:35 178.904827 3.3077 BFGS: 88 15:39:35 178.399571 3.2990 BFGS: 89 15:39:35 177.895559 3.2903 BFGS: 90 15:39:35 177.392785 3.2817 BFGS: 91 15:39:36 176.891245 3.2731 BFGS: 92 15:39:36 176.390931 3.2645 BFGS: 93 15:39:36 175.891839 3.2559 BFGS: 94 15:39:36 175.393962 3.2474 BFGS: 95 15:39:36 174.897295 3.2388 BFGS: 96 15:39:36 174.401831 3.2303 BFGS: 97 15:39:36 173.907564 3.2218 BFGS: 98 15:39:36 173.414487 3.2133 BFGS: 99 15:39:36 172.922595 3.2049 BFGS: 100 15:39:36 172.431881 3.1964 BFGS: 101 15:39:37 171.942337 3.1880 BFGS: 102 15:39:37 171.453957 3.1796 BFGS: 103 15:39:37 170.966733 3.1713 BFGS: 104 15:39:37 170.480659 3.1629 BFGS: 105 15:39:37 169.995726 3.1546 BFGS: 106 15:39:37 169.511928 3.1462 BFGS: 107 15:39:38 169.029256 3.1379 BFGS: 108 15:39:38 168.547702 3.1296 BFGS: 109 15:39:38 168.067259 3.1214 BFGS: 110 15:39:38 167.587917 3.1131 BFGS: 111 15:39:39 167.109668 3.1049 BFGS: 112 15:39:39 166.632504 3.0967 BFGS: 113 15:39:39 166.156415 3.0885 BFGS: 114 15:39:39 165.681393 3.0803 BFGS: 115 15:39:39 165.207428 3.0721 BFGS: 116 15:39:39 164.734510 3.0640 BFGS: 117 15:39:40 164.262629 3.0558 BFGS: 118 15:39:40 163.791777 3.0477 BFGS: 119 15:39:40 163.321942 3.0396 BFGS: 120 15:39:40 162.853114 3.0315 BFGS: 121 15:39:40 162.385283 3.0234 BFGS: 122 15:39:40 161.918438 3.0154 BFGS: 123 15:39:41 161.452567 3.0073 BFGS: 124 15:39:41 160.987661 2.9993 BFGS: 125 15:39:41 160.523707 2.9912 BFGS: 126 15:39:41 160.060693 2.9832 BFGS: 127 15:39:41 159.598609 2.9752 BFGS: 128 15:39:42 159.137442 2.9673 BFGS: 129 15:39:42 158.677180 2.9593 BFGS: 130 15:39:42 158.217811 2.9513 BFGS: 131 15:39:42 157.759322 2.9434 BFGS: 132 15:39:42 157.301701 2.9354 BFGS: 133 15:39:42 156.844935 2.9275 BFGS: 134 15:39:42 156.389011 2.9196 BFGS: 135 15:39:42 155.933915 2.9117 BFGS: 136 15:39:42 155.479636 2.9037 BFGS: 137 15:39:42 155.026158 2.8959 BFGS: 138 15:39:43 154.573470 2.8880 BFGS: 139 15:39:43 154.121557 2.8801 BFGS: 140 15:39:43 153.670405 2.8722 BFGS: 141 15:39:43 153.220001 2.8644 BFGS: 142 15:39:43 152.770332 2.8565 BFGS: 143 15:39:43 152.321382 2.8487 BFGS: 144 15:39:43 151.873139 2.8408 BFGS: 145 15:39:43 151.425588 2.8330 BFGS: 146 15:39:43 150.978715 2.8251 BFGS: 147 15:39:43 150.532507 2.8173 BFGS: 148 15:39:43 150.086949 2.8095 BFGS: 149 15:39:43 149.642028 2.8017 BFGS: 150 15:39:43 149.197730 2.7939 BFGS: 151 15:39:44 148.754041 2.7860 BFGS: 152 15:39:44 148.310948 2.7782 BFGS: 153 15:39:44 147.868437 2.7704 BFGS: 154 15:39:44 147.426495 2.7626 BFGS: 155 15:39:44 146.985108 2.7548 BFGS: 156 15:39:44 146.544264 2.7470 BFGS: 157 15:39:44 146.103951 2.7392 BFGS: 158 15:39:44 145.664155 2.7314 BFGS: 159 15:39:44 145.224865 2.7236 BFGS: 160 15:39:44 144.786069 2.7158 BFGS: 161 15:39:44 144.347756 2.7080 BFGS: 162 15:39:45 143.909913 2.7002 BFGS: 163 15:39:45 143.472531 2.6924 BFGS: 164 15:39:45 143.035600 2.6846 BFGS: 165 15:39:45 142.599109 2.6768 BFGS: 166 15:39:45 142.163049 2.6690 BFGS: 167 15:39:45 141.727416 2.6612 BFGS: 168 15:39:45 141.292210 2.6534 BFGS: 169 15:39:45 140.857420 2.6457 BFGS: 170 15:39:45 140.423019 2.6382 BFGS: 171 15:39:46 139.989000 2.6307 BFGS: 172 15:39:46 139.555358 2.6231 BFGS: 173 15:39:46 139.122086 2.6156 BFGS: 174 15:39:46 138.689180 2.6081 BFGS: 175 15:39:46 138.256635 2.6005 BFGS: 176 15:39:46 137.824448 2.5930 BFGS: 177 15:39:46 137.392616 2.5855 BFGS: 178 15:39:46 136.961137 2.5779 BFGS: 179 15:39:46 136.530008 2.5704 BFGS: 180 15:39:46 136.099155 2.5629 BFGS: 181 15:39:46 135.668477 2.5553 BFGS: 182 15:39:46 135.237975 2.5477 BFGS: 183 15:39:46 134.807653 2.5402 BFGS: 184 15:39:46 134.377515 2.5326 BFGS: 185 15:39:46 133.947568 2.5250 BFGS: 186 15:39:46 133.517816 2.5174 BFGS: 187 15:39:47 133.088268 2.5097 BFGS: 188 15:39:47 132.658933 2.5021 BFGS: 189 15:39:47 132.229820 2.4945 BFGS: 190 15:39:47 131.800939 2.4868 BFGS: 191 15:39:47 131.372302 2.4792 BFGS: 192 15:39:47 130.943922 2.4715 BFGS: 193 15:39:47 130.515812 2.4638 BFGS: 194 15:39:47 130.087988 2.4562 BFGS: 195 15:39:47 129.660466 2.4485 BFGS: 196 15:39:47 129.233261 2.4408 BFGS: 197 15:39:47 128.806393 2.4331 BFGS: 198 15:39:47 128.379881 2.4254 BFGS: 199 15:39:47 127.953745 2.4176 BFGS: 200 15:39:47 127.528005 2.4099 BFGS: 201 15:39:47 127.102685 2.4022 BFGS: 202 15:39:47 126.677808 2.3945 BFGS: 203 15:39:47 126.253398 2.3867 BFGS: 204 15:39:48 125.829481 2.3790 BFGS: 205 15:39:48 125.406083 2.3712 BFGS: 206 15:39:48 124.983232 2.3635 BFGS: 207 15:39:48 124.560957 2.3557 BFGS: 208 15:39:48 124.139286 2.3479 BFGS: 209 15:39:48 123.718250 2.3402 BFGS: 210 15:39:48 123.297881 2.3324 BFGS: 211 15:39:48 122.878211 2.3246 BFGS: 212 15:39:48 122.459273 2.3168 BFGS: 213 15:39:48 122.041101 2.3090 BFGS: 214 15:39:48 121.623729 2.3012 BFGS: 215 15:39:48 121.207194 2.2935 BFGS: 216 15:39:48 120.791530 2.2857 BFGS: 217 15:39:48 120.376775 2.2779 BFGS: 218 15:39:49 119.962966 2.2701 BFGS: 219 15:39:49 119.550141 2.2623 BFGS: 220 15:39:49 119.138338 2.2545 BFGS: 221 15:39:49 118.727596 2.2467 BFGS: 222 15:39:49 118.317953 2.2389 BFGS: 223 15:39:49 117.909449 2.2312 BFGS: 224 15:39:49 117.502124 2.2234 BFGS: 225 15:39:49 117.095966 2.2156 BFGS: 226 15:39:49 116.690811 2.2078 BFGS: 227 15:39:49 116.286669 2.2001 BFGS: 228 15:39:49 115.883580 2.1923 BFGS: 229 15:39:49 115.481587 2.1846 BFGS: 230 15:39:49 115.080730 2.1769 BFGS: 231 15:39:49 114.681052 2.1692 BFGS: 232 15:39:49 114.282594 2.1615 BFGS: 233 15:39:50 113.885397 2.1538 BFGS: 234 15:39:50 113.489503 2.1461 BFGS: 235 15:39:50 113.094950 2.1385 BFGS: 236 15:39:50 112.701780 2.1309 BFGS: 237 15:39:50 112.310032 2.1232 BFGS: 238 15:39:50 111.919745 2.1156 BFGS: 239 15:39:50 111.530918 2.1085 BFGS: 240 15:39:50 111.143563 2.1013 BFGS: 241 15:39:50 110.757714 2.0942 BFGS: 242 15:39:50 110.373406 2.0871 BFGS: 243 15:39:50 109.990673 2.0800 BFGS: 244 15:39:50 109.609548 2.0729 BFGS: 245 15:39:50 109.230062 2.0658 BFGS: 246 15:39:50 108.852246 2.0588 BFGS: 247 15:39:50 108.476139 2.0518 BFGS: 248 15:39:50 108.101823 2.0448 BFGS: 249 15:39:50 107.729293 2.0379 BFGS: 250 15:39:50 107.358541 2.0311 BFGS: 251 15:39:51 106.989588 2.0242 BFGS: 252 15:39:51 106.622456 2.0173 BFGS: 253 15:39:51 106.257163 2.0105 BFGS: 254 15:39:51 105.893727 2.0037 BFGS: 255 15:39:51 105.532164 1.9969 BFGS: 256 15:39:51 105.172489 1.9901 BFGS: 257 15:39:51 104.814717 1.9834 BFGS: 258 15:39:51 104.458860 1.9766 BFGS: 259 15:39:51 104.104929 1.9699 BFGS: 260 15:39:51 103.752935 1.9632 BFGS: 261 15:39:51 103.402836 1.9566 BFGS: 262 15:39:51 103.054568 1.9499 BFGS: 263 15:39:51 102.708140 1.9433 BFGS: 264 15:39:51 102.363562 1.9367 BFGS: 265 15:39:51 102.020845 1.9301 BFGS: 266 15:39:52 101.679994 1.9235 BFGS: 267 15:39:52 101.341018 1.9169 BFGS: 268 15:39:52 101.003920 1.9104 BFGS: 269 15:39:52 100.668708 1.9038 BFGS: 270 15:39:52 100.335382 1.8978 BFGS: 271 15:39:52 100.003947 1.8920 BFGS: 272 15:39:52 99.674403 1.8861 BFGS: 273 15:39:52 99.346751 1.8803 BFGS: 274 15:39:52 99.020991 1.8745 BFGS: 275 15:39:52 98.697122 1.8686 BFGS: 276 15:39:52 98.375141 1.8628 BFGS: 277 15:39:52 98.055045 1.8570 BFGS: 278 15:39:52 97.736804 1.8514 BFGS: 279 15:39:52 97.420389 1.8457 BFGS: 280 15:39:52 97.105794 1.8400 BFGS: 281 15:39:52 96.793013 1.8343 BFGS: 282 15:39:52 96.482038 1.8287 BFGS: 283 15:39:53 96.172864 1.8230 BFGS: 284 15:39:53 95.865480 1.8173 BFGS: 285 15:39:53 95.559917 1.8117 BFGS: 286 15:39:53 95.256179 1.8060 BFGS: 287 15:39:53 94.954255 1.8004 BFGS: 288 15:39:53 94.654090 1.7950 BFGS: 289 15:39:53 94.355658 1.7895 BFGS: 290 15:39:53 94.058949 1.7841 BFGS: 291 15:39:53 93.763953 1.7786 BFGS: 292 15:39:53 93.470661 1.7732 BFGS: 293 15:39:53 93.179062 1.7678 BFGS: 294 15:39:53 92.889145 1.7623 BFGS: 295 15:39:53 92.600898 1.7569 BFGS: 296 15:39:53 92.314312 1.7515 BFGS: 297 15:39:53 92.029372 1.7461 BFGS: 298 15:39:53 91.746031 1.7408 BFGS: 299 15:39:53 91.464205 1.7355 BFGS: 300 15:39:53 91.183883 1.7302 BFGS: 301 15:39:53 90.905051 1.7249 BFGS: 302 15:39:53 90.627695 1.7197 BFGS: 303 15:39:53 90.351802 1.7144 BFGS: 304 15:39:53 90.077358 1.7091 BFGS: 305 15:39:53 89.804350 1.7039 BFGS: 306 15:39:53 89.532764 1.6987 BFGS: 307 15:39:53 89.262587 1.6934 BFGS: 308 15:39:53 88.993805 1.6882 BFGS: 309 15:39:53 88.726403 1.6830 BFGS: 310 15:39:54 88.460359 1.6780 BFGS: 311 15:39:54 88.195646 1.6730 BFGS: 312 15:39:54 87.932257 1.6680 BFGS: 313 15:39:54 87.670178 1.6631 BFGS: 314 15:39:54 87.409399 1.6581 BFGS: 315 15:39:54 87.149908 1.6532 BFGS: 316 15:39:54 86.891693 1.6482 BFGS: 317 15:39:54 86.634742 1.6433 BFGS: 318 15:39:54 86.379040 1.6384 BFGS: 319 15:39:54 86.124542 1.6336 BFGS: 320 15:39:54 85.871231 1.6288 BFGS: 321 15:39:54 85.619093 1.6240 BFGS: 322 15:39:54 85.368119 1.6193 BFGS: 323 15:39:54 85.118298 1.6145 BFGS: 324 15:39:54 84.869617 1.6097 BFGS: 325 15:39:54 84.622067 1.6050 BFGS: 326 15:39:54 84.375637 1.6002 BFGS: 327 15:39:54 84.130316 1.5954 BFGS: 328 15:39:54 83.886120 1.5907 BFGS: 329 15:39:54 83.643076 1.5862 BFGS: 330 15:39:54 83.401190 1.5816 BFGS: 331 15:39:54 83.160449 1.5771 BFGS: 332 15:39:54 82.920840 1.5725 BFGS: 333 15:39:54 82.682350 1.5680 BFGS: 334 15:39:54 82.444966 1.5634 BFGS: 335 15:39:54 82.208676 1.5589 BFGS: 336 15:39:54 81.973466 1.5544 BFGS: 337 15:39:54 81.739325 1.5498 BFGS: 338 15:39:54 81.506239 1.5453 BFGS: 339 15:39:54 81.274198 1.5408 BFGS: 340 15:39:54 81.043189 1.5363 BFGS: 341 15:39:54 80.813199 1.5318 BFGS: 342 15:39:54 80.584219 1.5274 BFGS: 343 15:39:54 80.356236 1.5229 BFGS: 344 15:39:54 80.129239 1.5184 BFGS: 345 15:39:54 79.903216 1.5139 BFGS: 346 15:39:54 79.678158 1.5095 BFGS: 347 15:39:54 79.454052 1.5050 BFGS: 348 15:39:54 79.230889 1.5006 BFGS: 349 15:39:54 79.008658 1.4961 BFGS: 350 15:39:54 78.787349 1.4917 BFGS: 351 15:39:54 78.566951 1.4872 BFGS: 352 15:39:54 78.347455 1.4828 BFGS: 353 15:39:54 78.128851 1.4784 BFGS: 354 15:39:54 77.911129 1.4740 BFGS: 355 15:39:54 77.694280 1.4696 BFGS: 356 15:39:54 77.478294 1.4652 BFGS: 357 15:39:54 77.263163 1.4608 BFGS: 358 15:39:54 77.048877 1.4564 BFGS: 359 15:39:54 76.835427 1.4520 BFGS: 360 15:39:54 76.622806 1.4476 BFGS: 361 15:39:54 76.411004 1.4432 BFGS: 362 15:39:54 76.200013 1.4389 BFGS: 363 15:39:54 75.989825 1.4345 BFGS: 364 15:39:54 75.780432 1.4302 BFGS: 365 15:39:54 75.571825 1.4258 BFGS: 366 15:39:54 75.363998 1.4215 BFGS: 367 15:39:54 75.156943 1.4171 BFGS: 368 15:39:54 74.950652 1.4128 BFGS: 369 15:39:54 74.745117 1.4085 BFGS: 370 15:39:54 74.540333 1.4041 BFGS: 371 15:39:54 74.336291 1.3998 BFGS: 372 15:39:55 74.132986 1.3955 BFGS: 373 15:39:55 73.930409 1.3912 BFGS: 374 15:39:55 73.728529 1.3872 BFGS: 375 15:39:55 73.527321 1.3832 BFGS: 376 15:39:55 73.326778 1.3792 BFGS: 377 15:39:55 73.126873 1.3754 BFGS: 378 15:39:55 72.927595 1.3715 BFGS: 379 15:39:55 72.728940 1.3677 BFGS: 380 15:39:55 72.530903 1.3639 BFGS: 381 15:39:55 72.333481 1.3601 BFGS: 382 15:39:55 72.136670 1.3563 BFGS: 383 15:39:55 71.940464 1.3525 BFGS: 384 15:39:55 71.744861 1.3487 BFGS: 385 15:39:55 71.549856 1.3449 BFGS: 386 15:39:55 71.355446 1.3412 BFGS: 387 15:39:55 71.161627 1.3374 BFGS: 388 15:39:55 70.968396 1.3336 BFGS: 389 15:39:55 70.775749 1.3298 BFGS: 390 15:39:55 70.583683 1.3261 BFGS: 391 15:39:55 70.392195 1.3223 BFGS: 392 15:39:55 70.201281 1.3186 BFGS: 393 15:39:55 70.010938 1.3148 BFGS: 394 15:39:55 69.821164 1.3111 BFGS: 395 15:39:55 69.631955 1.3073 BFGS: 396 15:39:55 69.443309 1.3036 BFGS: 397 15:39:55 69.255223 1.2999 BFGS: 398 15:39:55 69.067693 1.2961 BFGS: 399 15:39:55 68.880719 1.2924 BFGS: 400 15:39:55 68.694295 1.2887 BFGS: 401 15:39:55 68.508422 1.2850 BFGS: 402 15:39:55 68.323095 1.2813 BFGS: 403 15:39:55 68.138312 1.2776 BFGS: 404 15:39:55 67.954071 1.2741 BFGS: 405 15:39:55 67.770371 1.2705 BFGS: 406 15:39:55 67.587207 1.2670 BFGS: 407 15:39:55 67.404579 1.2634 BFGS: 408 15:39:55 67.222484 1.2599 BFGS: 409 15:39:55 67.040920 1.2564 BFGS: 410 15:39:55 66.859866 1.2530 BFGS: 411 15:39:55 66.679319 1.2496 BFGS: 412 15:39:55 66.499278 1.2462 BFGS: 413 15:39:55 66.319740 1.2429 BFGS: 414 15:39:55 66.140704 1.2395 BFGS: 415 15:39:55 65.962168 1.2361 BFGS: 416 15:39:55 65.784130 1.2328 BFGS: 417 15:39:55 65.606589 1.2294 BFGS: 418 15:39:55 65.429542 1.2261 BFGS: 419 15:39:55 65.252989 1.2228 BFGS: 420 15:39:55 65.076927 1.2194 BFGS: 421 15:39:55 64.901355 1.2161 BFGS: 422 15:39:55 64.726272 1.2128 BFGS: 423 15:39:55 64.551676 1.2095 BFGS: 424 15:39:55 64.377566 1.2062 BFGS: 425 15:39:55 64.203940 1.2029 BFGS: 426 15:39:55 64.030796 1.1996 BFGS: 427 15:39:55 63.858130 1.1963 BFGS: 428 15:39:55 63.685922 1.1930 BFGS: 429 15:39:55 63.514168 1.1898 BFGS: 430 15:39:55 63.342867 1.1865 BFGS: 431 15:39:55 63.172017 1.1833 BFGS: 432 15:39:55 63.001617 1.1800 BFGS: 433 15:39:55 62.831666 1.1768 BFGS: 434 15:39:55 62.662162 1.1735 BFGS: 435 15:39:56 62.493104 1.1703 BFGS: 436 15:39:56 62.324492 1.1671 BFGS: 437 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7.106058 0.1984 BFGS: 1049 15:40:10 7.073310 0.1977 BFGS: 1050 15:40:10 7.040686 0.1970 BFGS: 1051 15:40:10 7.008187 0.1963 BFGS: 1052 15:40:10 6.975812 0.1956 BFGS: 1053 15:40:10 6.943562 0.1949 BFGS: 1054 15:40:10 6.911436 0.1942 BFGS: 1055 15:40:10 6.879434 0.1935 BFGS: 1056 15:40:10 6.847555 0.1929 BFGS: 1057 15:40:10 6.815801 0.1922 BFGS: 1058 15:40:10 6.784170 0.1915 BFGS: 1059 15:40:10 6.752663 0.1908 BFGS: 1060 15:40:10 6.721279 0.1901 BFGS: 1061 15:40:10 6.690018 0.1894 BFGS: 1062 15:40:10 6.658880 0.1888 BFGS: 1063 15:40:10 6.627865 0.1881 BFGS: 1064 15:40:10 6.596973 0.1876 BFGS: 1065 15:40:10 6.566204 0.1871 BFGS: 1066 15:40:10 6.535549 0.1866 BFGS: 1067 15:40:10 6.505003 0.1861 BFGS: 1068 15:40:10 6.474567 0.1856 BFGS: 1069 15:40:10 6.444239 0.1850 BFGS: 1070 15:40:10 6.414018 0.1845 BFGS: 1071 15:40:10 6.383905 0.1840 BFGS: 1072 15:40:10 6.353900 0.1835 BFGS: 1073 15:40:10 6.324000 0.1830 BFGS: 1074 15:40:10 6.294207 0.1825 BFGS: 1075 15:40:10 6.264520 0.1819 BFGS: 1076 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0.174153 0.0320 BFGS: 1493 15:40:28 0.171107 0.0317 BFGS: 1494 15:40:28 0.168092 0.0314 BFGS: 1495 15:40:28 0.165107 0.0311 BFGS: 1496 15:40:28 0.162151 0.0308 BFGS: 1497 15:40:28 0.159226 0.0305 BFGS: 1498 15:40:28 0.156330 0.0302 BFGS: 1499 15:40:28 0.153464 0.0299 BFGS: 1500 15:40:28 0.150627 0.0296 BFGS: 1501 15:40:28 0.147819 0.0293 BFGS: 1502 15:40:28 0.145037 0.0290 BFGS: 1503 15:40:28 0.142279 0.0287 BFGS: 1504 15:40:28 0.139547 0.0284 BFGS: 1505 15:40:28 0.136841 0.0282 BFGS: 1506 15:40:28 0.134159 0.0279 BFGS: 1507 15:40:28 0.131503 0.0276 BFGS: 1508 15:40:28 0.128873 0.0273 BFGS: 1509 15:40:28 0.126268 0.0270 BFGS: 1510 15:40:28 0.123689 0.0267 BFGS: 1511 15:40:28 0.121136 0.0264 BFGS: 1512 15:40:28 0.118608 0.0261 BFGS: 1513 15:40:28 0.116106 0.0258 BFGS: 1514 15:40:28 0.113629 0.0255 BFGS: 1515 15:40:28 0.111179 0.0252 BFGS: 1516 15:40:28 0.108754 0.0249 BFGS: 1517 15:40:29 0.106356 0.0246 BFGS: 1518 15:40:29 0.103983 0.0243 BFGS: 1519 15:40:29 0.101637 0.0240 BFGS: 1520 15:40:29 0.099316 0.0237 BFGS: 1521 15:40:29 0.097022 0.0234 BFGS: 1522 15:40:29 0.094754 0.0231 BFGS: 1523 15:40:29 0.092512 0.0228 BFGS: 1524 15:40:29 0.090296 0.0225 BFGS: 1525 15:40:29 0.088107 0.0222 BFGS: 1526 15:40:29 0.085944 0.0219 BFGS: 1527 15:40:29 0.083808 0.0216 BFGS: 1528 15:40:29 0.081698 0.0213 BFGS: 1529 15:40:29 0.079614 0.0212 BFGS: 1530 15:40:29 0.077557 0.0211 BFGS: 1531 15:40:29 0.075527 0.0209 BFGS: 1532 15:40:29 0.073523 0.0209 BFGS: 1533 15:40:29 0.071547 0.0208 BFGS: 1534 15:40:29 0.069596 0.0207 BFGS: 1535 15:40:29 0.067673 0.0206 BFGS: 1536 15:40:29 0.065777 0.0206 BFGS: 1537 15:40:29 0.063907 0.0205 BFGS: 1538 15:40:29 0.062065 0.0204 BFGS: 1539 15:40:29 0.060249 0.0203 BFGS: 1540 15:40:29 0.058461 0.0202 BFGS: 1541 15:40:30 0.056700 0.0201 BFGS: 1542 15:40:30 0.054965 0.0200 BFGS: 1543 15:40:30 0.053258 0.0199 BFGS: 1544 15:40:30 0.051579 0.0198 BFGS: 1545 15:40:30 0.049925 0.0197 BFGS: 1546 15:40:30 0.048298 0.0196 BFGS: 1547 15:40:30 0.046698 0.0195 BFGS: 1548 15:40:30 0.045125 0.0194 BFGS: 1549 15:40:30 0.043579 0.0193 BFGS: 1550 15:40:30 0.042059 0.0192 BFGS: 1551 15:40:30 0.040566 0.0191 BFGS: 1552 15:40:30 0.039101 0.0190 BFGS: 1553 15:40:30 0.037662 0.0189 BFGS: 1554 15:40:30 0.036250 0.0188 BFGS: 1555 15:40:30 0.034865 0.0186 BFGS: 1556 15:40:30 0.033507 0.0185 BFGS: 1557 15:40:30 0.032177 0.0184 BFGS: 1558 15:40:30 0.030873 0.0183 BFGS: 1559 15:40:30 0.029597 0.0181 BFGS: 1560 15:40:30 0.028348 0.0180 BFGS: 1561 15:40:30 0.027126 0.0179 BFGS: 1562 15:40:30 0.025931 0.0177 BFGS: 1563 15:40:31 0.024764 0.0176 BFGS: 1564 15:40:31 0.023624 0.0175 BFGS: 1565 15:40:31 0.022511 0.0173 BFGS: 1566 15:40:31 0.021426 0.0172 BFGS: 1567 15:40:31 0.020368 0.0170 BFGS: 1568 15:40:31 0.019338 0.0169 BFGS: 1569 15:40:31 0.018335 0.0167 BFGS: 1570 15:40:31 0.017360 0.0166 BFGS: 1571 15:40:31 0.016413 0.0164 BFGS: 1572 15:40:31 0.015493 0.0163 BFGS: 1573 15:40:31 0.014601 0.0161 BFGS: 1574 15:40:31 0.013737 0.0159 BFGS: 1575 15:40:31 0.012900 0.0158 BFGS: 1576 15:40:31 0.012091 0.0156 BFGS: 1577 15:40:31 0.011310 0.0154 BFGS: 1578 15:40:31 0.010557 0.0152 BFGS: 1579 15:40:31 0.009832 0.0151 BFGS: 1580 15:40:31 0.009134 0.0149 BFGS: 1581 15:40:31 0.008465 0.0147 BFGS: 1582 15:40:31 0.007824 0.0145 BFGS: 1583 15:40:31 0.007210 0.0143 BFGS: 1584 15:40:31 0.006625 0.0141 BFGS: 1585 15:40:31 0.006068 0.0139 BFGS: 1586 15:40:31 0.005539 0.0137 BFGS: 1587 15:40:32 0.005038 0.0135 BFGS: 1588 15:40:32 0.004564 0.0133 BFGS: 1589 15:40:32 0.004115 0.0130 BFGS: 1590 15:40:32 0.003691 0.0128 BFGS: 1591 15:40:32 0.003291 0.0125 BFGS: 1592 15:40:32 0.002916 0.0123 BFGS: 1593 15:40:32 0.002566 0.0120 BFGS: 1594 15:40:32 0.002240 0.0118 BFGS: 1595 15:40:32 0.001939 0.0115 BFGS: 1596 15:40:32 0.001663 0.0112 BFGS: 1597 15:40:32 0.001411 0.0109 BFGS: 1598 15:40:32 0.001183 0.0106 BFGS: 1599 15:40:32 0.000980 0.0102 BFGS: 1600 15:40:32 0.000801 0.0099 BFGS: 1601 15:40:32 0.000646 0.0095 BFGS: 1602 15:40:32 0.000514 0.0088 BFGS: 1603 15:40:32 0.000397 0.0077 BFGS: 1604 15:40:32 0.000295 0.0066 BFGS: 1605 15:40:32 0.000209 0.0056 BFGS: 1606 15:40:32 0.000138 0.0045 BFGS: 1607 15:40:32 0.000083 0.0035 BFGS: 1608 15:40:32 0.000042 0.0024 BFGS: 1609 15:40:32 0.000017 0.0015 BFGS: 1610 15:40:33 0.000007 0.0017 BFGS: 1611 15:40:33 0.000007 0.0017 BFGS: 1612 15:40:33 0.000006 0.0017 BFGS: 1613 15:40:33 0.000005 0.0015 BFGS: 1614 15:40:33 0.000001 0.0005 BFGS: 1615 15:40:33 0.000000 0.0000 BFGS: 1616 15:40:33 0.000000 0.0000 Minimization converged after 1616 steps. Maximum force component: 4.9031574382598817e-11 eV/Angstrom Maximum stress component: 2.8281920127449458e-14 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'] basis = [[9.92842549e-34 3.23185458e-34 4.20434942e-01] [1.11302111e-33 7.92373765e-34 9.20434942e-01] [0.00000000e+00 0.00000000e+00 5.79565058e-01] [0.00000000e+00 0.00000000e+00 7.95650580e-02] [3.33333333e-01 6.66666667e-01 4.35555590e-01] [6.66666667e-01 3.33333333e-01 9.35555590e-01] [6.66666667e-01 3.33333333e-01 5.64444410e-01] [3.33333333e-01 6.66666667e-01 6.44444105e-02] [5.80779082e-01 1.61558164e-01 2.50000000e-01] [8.38441836e-01 4.19220918e-01 2.50000000e-01] [5.80779082e-01 4.19220918e-01 2.50000000e-01] [4.19220918e-01 8.38441836e-01 7.50000000e-01] [1.61558164e-01 5.80779082e-01 7.50000000e-01] [4.19220918e-01 5.80779082e-01 7.50000000e-01] [9.18997656e-01 8.37995313e-01 2.50000000e-01] [1.62004687e-01 8.10023435e-02 2.50000000e-01] [9.18997656e-01 8.10023435e-02 2.50000000e-01] [8.10023435e-02 1.62004687e-01 7.50000000e-01] [8.37995313e-01 9.18997656e-01 7.50000000e-01] [8.10023435e-02 9.18997656e-01 7.50000000e-01] [5.59784872e-01 1.19569744e-01 6.76027692e-01] [8.80430256e-01 4.40215128e-01 6.76027692e-01] [5.59784872e-01 4.40215128e-01 6.76027692e-01] [4.40215128e-01 8.80430256e-01 1.76027692e-01] [1.19569744e-01 5.59784872e-01 1.76027692e-01] [4.40215128e-01 5.59784872e-01 1.76027692e-01] [1.19569744e-01 5.59784872e-01 3.23972308e-01] [4.40215128e-01 8.80430256e-01 3.23972308e-01] [4.40215128e-01 5.59784872e-01 3.23972308e-01] [8.80430256e-01 4.40215128e-01 8.23972308e-01] [5.59784872e-01 1.19569744e-01 8.23972308e-01] [5.59784872e-01 4.40215128e-01 8.23972308e-01] [7.57759542e-01 5.15519085e-01 1.32636801e-01] [4.84480915e-01 2.42240458e-01 1.32636801e-01] [7.57759542e-01 2.42240458e-01 1.32636801e-01] [2.42240458e-01 4.84480915e-01 6.32636801e-01] [5.15519085e-01 7.57759542e-01 6.32636801e-01] [2.42240458e-01 7.57759542e-01 6.32636801e-01] [5.15519085e-01 7.57759542e-01 8.67363199e-01] [2.42240458e-01 4.84480915e-01 8.67363199e-01] [2.42240458e-01 7.57759542e-01 8.67363199e-01] [4.84480915e-01 2.42240458e-01 3.67363199e-01] [7.57759542e-01 5.15519085e-01 3.67363199e-01] [7.57759542e-01 2.42240458e-01 3.67363199e-01] [3.10647160e-01 9.36601271e-01 6.66968664e-02] [6.33987287e-02 3.74045889e-01 6.66968664e-02] [6.25954111e-01 6.89352840e-01 6.66968664e-02] [6.89352840e-01 6.33987287e-02 5.66696866e-01] [9.36601271e-01 6.25954111e-01 5.66696866e-01] [3.74045889e-01 3.10647160e-01 5.66696866e-01] [9.36601271e-01 3.10647160e-01 9.33303134e-01] [3.74045889e-01 6.33987287e-02 9.33303134e-01] [6.89352840e-01 6.25954111e-01 9.33303134e-01] [6.33987287e-02 6.89352840e-01 4.33303134e-01] [6.25954111e-01 9.36601271e-01 4.33303134e-01] [3.10647160e-01 3.74045889e-01 4.33303134e-01] [6.89352840e-01 6.33987287e-02 9.33303134e-01] [9.36601271e-01 6.25954111e-01 9.33303134e-01] [3.74045889e-01 3.10647160e-01 9.33303134e-01] [3.10647160e-01 9.36601271e-01 4.33303134e-01] [6.33987287e-02 3.74045889e-01 4.33303134e-01] [6.25954111e-01 6.89352840e-01 4.33303134e-01] [6.33987287e-02 6.89352840e-01 6.66968664e-02] [6.25954111e-01 9.36601271e-01 6.66968664e-02] [3.10647160e-01 3.74045889e-01 6.66968664e-02] [9.36601271e-01 3.10647160e-01 5.66696866e-01] [3.74045889e-01 6.33987287e-02 5.66696866e-01] [6.89352840e-01 6.25954111e-01 5.66696866e-01]] cellpar = Cell([[22.63309002663291, -6.50316830205919e-17, -8.476010167728894e-37], [-11.316545013316455, 19.600830929204324, -1.7403104618530043e-36], [-1.8118422640023192e-37, -8.311260559143154e-37, 37.228187934645604]]) forces = [[ 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] [ 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] [-1.55887365e-27 -4.90315744e-11 5.41353417e-48] [ 4.24625890e-11 2.45157872e-11 -4.29697565e-48] [-4.24625890e-11 2.45157872e-11 -1.11655852e-48] [-4.90347488e-27 4.90315744e-11 -5.41353417e-48] [-4.24625890e-11 -2.45157872e-11 4.29697565e-48] [ 4.24625890e-11 -2.45157872e-11 1.11655852e-48] [ 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] [ 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] [ 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] [ 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] [ 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] [ 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 = [-2.82819201e-14 -2.82819201e-14 -2.95305630e-89 -6.31399003e-52 -1.37644030e-52 -5.87374328e-30] 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