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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 16:48:16 -150.453688 14.3295 BFGS: 1 16:48:16 -159.092607 14.1235 BFGS: 2 16:48:16 -166.130511 13.6707 BFGS: 3 16:48:16 -173.082609 13.0503 BFGS: 4 16:48:16 -180.062908 12.2361 BFGS: 5 16:48:16 -186.970798 11.3267 BFGS: 6 16:48:16 -193.763793 10.4068 BFGS: 7 16:48:16 -200.417158 9.4927 BFGS: 8 16:48:16 -206.962721 8.6487 BFGS: 9 16:48:16 -212.806475 7.9782 BFGS: 10 16:48:16 -218.384665 7.7890 BFGS: 11 16:48:16 -223.808366 7.4583 BFGS: 12 16:48:16 -228.732843 6.8314 BFGS: 13 16:48:16 -233.156142 6.0165 BFGS: 14 16:48:16 -237.028322 5.2772 BFGS: 15 16:48:16 -240.483295 4.8057 BFGS: 16 16:48:17 -243.489783 4.2405 BFGS: 17 16:48:17 -246.223443 3.7978 BFGS: 18 16:48:17 -248.625858 3.2291 BFGS: 19 16:48:17 -250.817128 2.7630 BFGS: 20 16:48:17 -252.766713 2.3465 BFGS: 21 16:48:17 -254.465267 1.9687 BFGS: 22 16:48:17 -255.874930 1.4975 BFGS: 23 16:48:17 -257.025321 1.1742 BFGS: 24 16:48:17 -257.889282 0.8224 BFGS: 25 16:48:18 -258.411671 1.0382 BFGS: 26 16:48:18 -258.590853 1.2891 BFGS: 27 16:48:18 -258.773144 1.4037 BFGS: 28 16:48:18 -259.108601 1.4267 BFGS: 29 16:48:18 -259.385660 1.3726 BFGS: 30 16:48:18 -259.634421 1.3166 BFGS: 31 16:48:19 -259.860771 1.2474 BFGS: 32 16:48:19 -260.067156 1.1682 BFGS: 33 16:48:19 -260.255722 1.0805 BFGS: 34 16:48:19 -260.428656 0.9885 BFGS: 35 16:48:19 -260.588211 0.8931 BFGS: 36 16:48:19 -260.736411 0.7788 BFGS: 37 16:48:20 -260.856849 0.6033 BFGS: 38 16:48:20 -260.960389 0.4798 BFGS: 39 16:48:21 -261.050536 0.6336 BFGS: 40 16:48:21 -261.135309 0.7485 BFGS: 41 16:48:21 -261.217403 0.8674 BFGS: 42 16:48:22 -261.302414 0.9460 BFGS: 43 16:48:22 -261.392507 1.0129 BFGS: 44 16:48:22 -261.489789 1.0473 BFGS: 45 16:48:22 -261.594897 1.0642 BFGS: 46 16:48:23 -261.708490 1.0526 BFGS: 47 16:48:23 -261.830940 1.0197 BFGS: 48 16:48:23 -261.962543 0.9541 BFGS: 49 16:48:23 -262.103417 0.8545 BFGS: 50 16:48:23 -262.251222 0.6833 BFGS: 51 16:48:24 -262.338222 0.5394 BFGS: 52 16:48:24 -262.395334 0.4199 BFGS: 53 16:48:24 -262.460006 0.3726 BFGS: 54 16:48:24 -262.546574 0.3491 BFGS: 55 16:48:24 -262.671734 0.4456 BFGS: 56 16:48:25 -262.777371 0.5483 BFGS: 57 16:48:25 -262.859780 0.5827 BFGS: 58 16:48:25 -262.939936 0.6002 BFGS: 59 16:48:26 -263.029331 0.5748 BFGS: 60 16:48:26 -263.120492 0.4933 BFGS: 61 16:48:26 -263.213625 0.3690 BFGS: 62 16:48:26 -263.300189 0.2434 BFGS: 63 16:48:26 -263.366871 0.2430 BFGS: 64 16:48:26 -263.405356 0.3095 BFGS: 65 16:48:27 -263.439687 0.3354 BFGS: 66 16:48:27 -263.470506 0.3267 BFGS: 67 16:48:27 -263.535401 0.3457 BFGS: 68 16:48:27 -263.621393 0.3301 BFGS: 69 16:48:27 -263.699816 0.3106 BFGS: 70 16:48:27 -263.751666 0.3225 BFGS: 71 16:48:28 -263.791565 0.2898 BFGS: 72 16:48:28 -263.804016 0.1868 BFGS: 73 16:48:28 -263.826498 0.2004 BFGS: 74 16:48:28 -263.846742 0.2487 BFGS: 75 16:48:28 -263.879138 0.2815 BFGS: 76 16:48:29 -263.925823 0.3371 BFGS: 77 16:48:29 -263.981711 0.2895 BFGS: 78 16:48:29 -264.023853 0.2546 BFGS: 79 16:48:29 -264.056989 0.2503 BFGS: 80 16:48:29 -264.079651 0.2515 BFGS: 81 16:48:30 -264.092013 0.2422 BFGS: 82 16:48:30 -264.097116 0.2348 BFGS: 83 16:48:30 -264.104508 0.2067 BFGS: 84 16:48:30 -264.115634 0.1629 BFGS: 85 16:48:30 -264.127645 0.1178 BFGS: 86 16:48:30 -264.170525 0.2558 BFGS: 87 16:48:31 -264.388624 0.7828 BFGS: 88 16:48:31 -265.026260 1.7291 BFGS: 89 16:48:31 -265.143051 5.1662 BFGS: 90 16:48:31 -265.214680 3.0571 BFGS: 91 16:48:31 -265.763567 2.4883 BFGS: 92 16:48:31 -266.076776 1.4372 BFGS: 93 16:48:32 -266.468978 1.2669 BFGS: 94 16:48:32 -266.696786 1.2839 BFGS: 95 16:48:32 -266.897806 1.0207 BFGS: 96 16:48:32 -267.094552 0.5246 BFGS: 97 16:48:32 -267.164866 0.5637 BFGS: 98 16:48:33 -267.213255 0.5722 BFGS: 99 16:48:33 -267.304061 0.4447 BFGS: 100 16:48:33 -267.347644 0.2146 BFGS: 101 16:48:33 -267.379705 0.2846 BFGS: 102 16:48:33 -267.412540 0.3921 BFGS: 103 16:48:33 -267.437872 0.3301 BFGS: 104 16:48:33 -267.458450 0.2117 BFGS: 105 16:48:33 -267.470505 0.2406 BFGS: 106 16:48:34 -267.474222 0.2438 BFGS: 107 16:48:34 -267.481777 0.2453 BFGS: 108 16:48:34 -267.492116 0.2410 BFGS: 109 16:48:34 -267.511409 0.2334 BFGS: 110 16:48:34 -267.528681 0.2347 BFGS: 111 16:48:34 -267.544170 0.2300 BFGS: 112 16:48:34 -267.558190 0.2092 BFGS: 113 16:48:35 -267.570340 0.1989 BFGS: 114 16:48:35 -267.580623 0.1878 BFGS: 115 16:48:35 -267.589015 0.1755 BFGS: 116 16:48:35 -267.595674 0.1620 BFGS: 117 16:48:35 -267.600841 0.1475 BFGS: 118 16:48:35 -267.604912 0.1322 BFGS: 119 16:48:36 -267.608419 0.1165 BFGS: 120 16:48:36 -267.611963 0.1120 BFGS: 121 16:48:36 -267.616004 0.1155 BFGS: 122 16:48:36 -267.620758 0.1255 BFGS: 123 16:48:36 -267.626255 0.1418 BFGS: 124 16:48:37 -267.632439 0.1549 BFGS: 125 16:48:37 -267.639219 0.1655 BFGS: 126 16:48:37 -267.646500 0.1742 BFGS: 127 16:48:37 -267.654188 0.1813 BFGS: 128 16:48:38 -267.662194 0.1873 BFGS: 129 16:48:38 -267.670426 0.1926 BFGS: 130 16:48:38 -267.678758 0.1977 BFGS: 131 16:48:38 -267.687463 0.2029 BFGS: 132 16:48:38 -267.696838 0.2082 BFGS: 133 16:48:39 -267.707226 0.2138 BFGS: 134 16:48:39 -267.719046 0.2197 BFGS: 135 16:48:39 -267.732907 0.2259 BFGS: 136 16:48:39 -267.749806 0.2321 BFGS: 137 16:48:40 -267.771598 0.2458 BFGS: 138 16:48:40 -267.802151 0.2701 BFGS: 139 16:48:40 -267.850408 0.3060 BFGS: 140 16:48:40 -267.938264 0.3966 BFGS: 141 16:48:40 -268.090686 0.4972 BFGS: 142 16:48:41 -268.315207 0.5659 BFGS: 143 16:48:41 -268.548005 0.6704 BFGS: 144 16:48:41 -268.720146 0.6959 BFGS: 145 16:48:41 -268.828138 0.6920 BFGS: 146 16:48:41 -268.918391 0.6810 BFGS: 147 16:48:42 -268.993476 0.6753 BFGS: 148 16:48:42 -269.061611 0.6529 BFGS: 149 16:48:42 -269.121459 0.6424 BFGS: 150 16:48:42 -269.175745 0.6188 BFGS: 151 16:48:43 -269.224563 0.6043 BFGS: 152 16:48:43 -269.268635 0.5799 BFGS: 153 16:48:43 -269.308365 0.5642 BFGS: 154 16:48:43 -269.343852 0.5376 BFGS: 155 16:48:43 -269.375699 0.5238 BFGS: 156 16:48:43 -269.403633 0.5024 BFGS: 157 16:48:44 -269.428586 0.4967 BFGS: 158 16:48:44 -269.450419 0.5021 BFGS: 159 16:48:44 -269.470004 0.4987 BFGS: 160 16:48:44 -269.487881 0.5022 BFGS: 161 16:48:44 -269.504918 0.4993 BFGS: 162 16:48:44 -269.522033 0.5021 BFGS: 163 16:48:45 -269.540237 0.4984 BFGS: 164 16:48:45 -269.560488 0.5032 BFGS: 165 16:48:45 -269.583590 0.5197 BFGS: 166 16:48:45 -269.610131 0.5364 BFGS: 167 16:48:45 -269.638021 0.5466 BFGS: 168 16:48:46 -269.667010 0.5521 BFGS: 169 16:48:46 -269.695835 0.5560 BFGS: 170 16:48:46 -269.725538 0.5543 BFGS: 171 16:48:46 -269.755335 0.5534 BFGS: 172 16:48:46 -269.785647 0.5474 BFGS: 173 16:48:47 -269.816029 0.5429 BFGS: 174 16:48:47 -269.846622 0.5342 BFGS: 175 16:48:47 -269.877130 0.5268 BFGS: 176 16:48:47 -269.905728 0.5107 BFGS: 177 16:48:47 -269.934677 0.5059 BFGS: 178 16:48:47 -269.961915 0.4956 BFGS: 179 16:48:48 -269.990331 0.4845 BFGS: 180 16:48:48 -270.018300 0.4721 BFGS: 181 16:48:48 -270.046468 0.4614 BFGS: 182 16:48:48 -270.073915 0.4471 BFGS: 183 16:48:48 -270.101574 0.4364 BFGS: 184 16:48:48 -270.128299 0.4213 BFGS: 185 16:48:49 -270.155248 0.4103 BFGS: 186 16:48:49 -270.180852 0.3951 BFGS: 187 16:48:49 -270.206699 0.3840 BFGS: 188 16:48:49 -270.231289 0.3705 BFGS: 189 16:48:49 -270.256096 0.3657 BFGS: 190 16:48:50 -270.279578 0.3586 BFGS: 191 16:48:50 -270.303220 0.3535 BFGS: 192 16:48:50 -270.325541 0.3466 BFGS: 193 16:48:50 -270.347890 0.3410 BFGS: 194 16:48:50 -270.369015 0.3345 BFGS: 195 16:48:50 -270.389969 0.3286 BFGS: 196 16:48:50 -270.374183 1.2810 BFGS: 197 16:48:51 -270.426163 0.9456 BFGS: 198 16:48:51 -270.460243 0.6517 BFGS: 199 16:48:51 -270.484439 0.5436 BFGS: 200 16:48:51 -270.505987 0.4572 BFGS: 201 16:48:51 -270.525196 0.3950 BFGS: 202 16:48:51 -270.542677 0.3426 BFGS: 203 16:48:52 -270.558689 0.3247 BFGS: 204 16:48:52 -270.573447 0.3152 BFGS: 205 16:48:52 -270.587078 0.3064 BFGS: 206 16:48:52 -270.599747 0.2982 BFGS: 207 16:48:52 -270.611512 0.2909 BFGS: 208 16:48:52 -270.622546 0.2863 BFGS: 209 16:48:52 -270.633111 0.2822 BFGS: 210 16:48:53 -270.643240 0.2783 BFGS: 211 16:48:53 -270.652938 0.2745 BFGS: 212 16:48:53 -270.662290 0.2710 BFGS: 213 16:48:53 -270.671295 0.2675 BFGS: 214 16:48:53 -270.680042 0.2643 BFGS: 215 16:48:53 -270.688544 0.2609 BFGS: 216 16:48:53 -270.696920 0.2579 BFGS: 217 16:48:54 -270.705234 0.2545 BFGS: 218 16:48:54 -270.713719 0.2515 BFGS: 219 16:48:54 -270.722624 0.2476 BFGS: 220 16:48:54 -270.732692 0.2441 BFGS: 221 16:48:54 -270.745438 0.2366 BFGS: 222 16:48:54 -270.758481 0.2378 BFGS: 223 16:48:54 -270.776529 0.2690 BFGS: 224 16:48:55 -270.788511 0.3188 BFGS: 225 16:48:55 -270.800145 0.3352 BFGS: 226 16:48:55 -270.814216 0.3433 BFGS: 227 16:48:55 -270.833017 0.3489 BFGS: 228 16:48:55 -270.855863 0.3264 BFGS: 229 16:48:55 -270.876686 0.3021 BFGS: 230 16:48:55 -270.894649 0.2605 BFGS: 231 16:48:55 -270.911232 0.2266 BFGS: 232 16:48:56 -270.926698 0.1849 BFGS: 233 16:48:56 -270.941052 0.1664 BFGS: 234 16:48:56 -270.954440 0.1725 BFGS: 235 16:48:56 -270.966978 0.1813 BFGS: 236 16:48:56 -270.978850 0.1858 BFGS: 237 16:48:56 -270.990188 0.1887 BFGS: 238 16:48:56 -271.001139 0.1948 BFGS: 239 16:48:56 -271.010860 0.2909 BFGS: 240 16:48:57 -271.019864 0.2918 BFGS: 241 16:48:57 -271.028469 0.3341 BFGS: 242 16:48:57 -271.037487 0.2898 BFGS: 243 16:48:57 -271.045879 0.3565 BFGS: 244 16:48:57 -271.054787 0.3170 BFGS: 245 16:48:58 -271.063692 0.3486 BFGS: 246 16:48:58 -271.073063 0.3372 BFGS: 247 16:48:58 -271.082800 0.3474 BFGS: 248 16:48:58 -271.092975 0.3430 BFGS: 249 16:48:58 -271.103567 0.3455 BFGS: 250 16:48:58 -271.114560 0.3420 BFGS: 251 16:48:58 -271.125933 0.3414 BFGS: 252 16:48:59 -271.137654 0.3376 BFGS: 253 16:48:59 -271.149706 0.3356 BFGS: 254 16:48:59 -271.162052 0.3313 BFGS: 255 16:48:59 -271.174680 0.3288 BFGS: 256 16:48:59 -271.187553 0.3241 BFGS: 257 16:48:59 -271.200671 0.3217 BFGS: 258 16:48:59 -271.213984 0.3162 BFGS: 259 16:48:59 -271.227517 0.3149 BFGS: 260 16:49:00 -271.241181 0.3154 BFGS: 261 16:49:00 -271.255076 0.3141 BFGS: 262 16:49:00 -271.268972 0.3150 BFGS: 263 16:49:00 -271.283212 0.3113 BFGS: 264 16:49:00 -271.297114 0.3140 BFGS: 265 16:49:00 -271.311650 0.3067 BFGS: 266 16:49:00 -271.325481 0.3095 BFGS: 267 16:49:00 -271.339963 0.3028 BFGS: 268 16:49:01 -271.353936 0.3018 BFGS: 269 16:49:01 -271.367974 0.2959 BFGS: 270 16:49:01 -271.381427 0.2922 BFGS: 271 16:49:01 -271.394475 0.2858 BFGS: 272 16:49:01 -271.406962 0.2802 BFGS: 273 16:49:01 -271.419034 0.2727 BFGS: 274 16:49:01 -271.430548 0.2655 BFGS: 275 16:49:01 -271.441659 0.2567 BFGS: 276 16:49:02 -271.452204 0.2481 BFGS: 277 16:49:02 -271.462382 0.2376 BFGS: 278 16:49:02 -271.471979 0.2277 BFGS: 279 16:49:02 -271.481294 0.2151 BFGS: 280 16:49:02 -271.490002 0.2039 BFGS: 281 16:49:02 -271.498643 0.1881 BFGS: 282 16:49:02 -271.506622 0.1757 BFGS: 283 16:49:03 -271.514974 0.1541 BFGS: 284 16:49:03 -271.521695 0.1399 BFGS: 285 16:49:03 -271.528980 0.1266 BFGS: 286 16:49:03 -271.537619 0.1095 BFGS: 287 16:49:03 -271.544743 0.1217 BFGS: 288 16:49:03 -271.550625 0.1318 BFGS: 289 16:49:03 -271.555857 0.1332 BFGS: 290 16:49:03 -271.560718 0.1292 BFGS: 291 16:49:04 -271.565294 0.1234 BFGS: 292 16:49:04 -271.569705 0.1256 BFGS: 293 16:49:04 -271.574067 0.1325 BFGS: 294 16:49:04 -271.578534 0.1393 BFGS: 295 16:49:04 -271.583275 0.1460 BFGS: 296 16:49:04 -271.588510 0.1523 BFGS: 297 16:49:04 -271.594504 0.1580 BFGS: 298 16:49:04 -271.601635 0.1628 BFGS: 299 16:49:04 -271.608705 0.1654 BFGS: 300 16:49:05 -271.615061 0.1657 BFGS: 301 16:49:05 -271.621054 0.1644 BFGS: 302 16:49:05 -271.626846 0.1618 BFGS: 303 16:49:05 -271.632487 0.1584 BFGS: 304 16:49:05 -271.637996 0.1542 BFGS: 305 16:49:05 -271.643367 0.1496 BFGS: 306 16:49:05 -271.648589 0.1445 BFGS: 307 16:49:05 -271.653647 0.1393 BFGS: 308 16:49:05 -271.658533 0.1339 BFGS: 309 16:49:05 -271.663237 0.1284 BFGS: 310 16:49:05 -271.667760 0.1229 BFGS: 311 16:49:06 -271.672104 0.1175 BFGS: 312 16:49:06 -271.676281 0.1197 BFGS: 313 16:49:06 -271.680304 0.1323 BFGS: 314 16:49:06 -271.684190 0.1447 BFGS: 315 16:49:06 -271.687959 0.1567 BFGS: 316 16:49:06 -271.691633 0.1682 BFGS: 317 16:49:06 -271.695234 0.1792 BFGS: 318 16:49:06 -271.698782 0.1896 BFGS: 319 16:49:06 -271.702299 0.1994 BFGS: 320 16:49:06 -271.705801 0.2087 BFGS: 321 16:49:06 -271.709305 0.2173 BFGS: 322 16:49:06 -271.712825 0.2253 BFGS: 323 16:49:06 -271.716373 0.2328 BFGS: 324 16:49:06 -271.719959 0.2397 BFGS: 325 16:49:06 -271.723590 0.2460 BFGS: 326 16:49:06 -271.727271 0.2518 BFGS: 327 16:49:06 -271.731009 0.2570 BFGS: 328 16:49:06 -271.734805 0.2618 BFGS: 329 16:49:06 -271.738662 0.2661 BFGS: 330 16:49:07 -271.742582 0.2699 BFGS: 331 16:49:07 -271.746563 0.2733 BFGS: 332 16:49:07 -271.750607 0.2762 BFGS: 333 16:49:07 -271.754712 0.2788 BFGS: 334 16:49:07 -271.758877 0.2809 BFGS: 335 16:49:07 -271.763099 0.2826 BFGS: 336 16:49:07 -271.767379 0.2840 BFGS: 337 16:49:07 -271.771711 0.2850 BFGS: 338 16:49:07 -271.776095 0.2857 BFGS: 339 16:49:07 -271.780527 0.2860 BFGS: 340 16:49:07 -271.785004 0.2859 BFGS: 341 16:49:07 -271.789523 0.2856 BFGS: 342 16:49:07 -271.794080 0.2849 BFGS: 343 16:49:07 -271.798671 0.2838 BFGS: 344 16:49:07 -271.803293 0.2825 BFGS: 345 16:49:07 -271.807941 0.2808 BFGS: 346 16:49:07 -271.812611 0.2789 BFGS: 347 16:49:08 -271.817298 0.2766 BFGS: 348 16:49:08 -271.821997 0.2740 BFGS: 349 16:49:08 -271.826703 0.2711 BFGS: 350 16:49:08 -271.831412 0.2679 BFGS: 351 16:49:08 -271.836116 0.2644 BFGS: 352 16:49:08 -271.840810 0.2605 BFGS: 353 16:49:08 -271.845489 0.2564 BFGS: 354 16:49:08 -271.850144 0.2519 BFGS: 355 16:49:08 -271.854770 0.2471 BFGS: 356 16:49:08 -271.859358 0.2420 BFGS: 357 16:49:08 -271.863902 0.2365 BFGS: 358 16:49:08 -271.868392 0.2307 BFGS: 359 16:49:08 -271.872820 0.2245 BFGS: 360 16:49:09 -271.877176 0.2179 BFGS: 361 16:49:09 -271.881450 0.2110 BFGS: 362 16:49:09 -271.885632 0.2036 BFGS: 363 16:49:09 -271.889707 0.1959 BFGS: 364 16:49:09 -271.893667 0.1875 BFGS: 365 16:49:09 -271.897492 0.1788 BFGS: 366 16:49:09 -271.901173 0.1694 BFGS: 367 16:49:09 -271.904684 0.1597 BFGS: 368 16:49:09 -271.908018 0.1489 BFGS: 369 16:49:09 -271.911132 0.1379 BFGS: 370 16:49:09 -271.914029 0.1250 BFGS: 371 16:49:10 -271.916632 0.1128 BFGS: 372 16:49:10 -271.917382 0.2006 BFGS: 373 16:49:10 -271.918594 0.1246 BFGS: 374 16:49:10 -271.919397 0.1055 BFGS: 375 16:49:10 -271.920587 0.0674 BFGS: 376 16:49:10 -271.919699 0.2498 BFGS: 377 16:49:10 -271.921123 0.0362 BFGS: 378 16:49:10 -271.921393 0.0367 BFGS: 379 16:49:10 -271.921938 0.0369 BFGS: 380 16:49:10 -271.922408 0.0378 BFGS: 381 16:49:10 -271.922810 0.0388 BFGS: 382 16:49:10 -271.923157 0.0402 BFGS: 383 16:49:10 -271.923483 0.0417 BFGS: 384 16:49:10 -271.923851 0.0433 BFGS: 385 16:49:10 -271.924358 0.0448 BFGS: 386 16:49:10 -271.925134 0.0458 BFGS: 387 16:49:10 -271.926372 0.0461 BFGS: 388 16:49:10 -271.927856 0.0447 BFGS: 389 16:49:10 -271.929512 0.0415 BFGS: 390 16:49:10 -271.931146 0.0366 BFGS: 391 16:49:10 -271.932495 0.0309 BFGS: 392 16:49:11 -271.933590 0.0256 BFGS: 393 16:49:11 -271.934415 0.0201 BFGS: 394 16:49:11 -271.934903 0.0137 BFGS: 395 16:49:11 -271.935088 0.0078 BFGS: 396 16:49:11 -271.935105 0.0058 BFGS: 397 16:49:11 -271.935112 0.0029 BFGS: 398 16:49:11 -271.935114 0.0015 BFGS: 399 16:49:11 -271.935114 0.0006 BFGS: 400 16:49:11 -271.935114 0.0002 BFGS: 401 16:49:11 -271.935114 0.0003 BFGS: 402 16:49:11 -271.935114 0.0001 BFGS: 403 16:49:11 -271.935114 0.0001 BFGS: 404 16:49:11 -271.935114 0.0000 BFGS: 405 16:49:11 -271.935114 0.0000 BFGS: 406 16:49:11 -271.935114 0.0000 BFGS: 407 16:49:11 -271.935114 0.0000 BFGS: 408 16:49:11 -271.935114 0.0000 BFGS: 409 16:49:11 -271.935114 0.0000 BFGS: 410 16:49:12 -271.935114 0.0000 BFGS: 411 16:49:12 -271.935114 0.0000 BFGS: 412 16:49:12 -271.935114 0.0000 BFGS: 413 16:49:12 -271.935114 0.0000 BFGS: 414 16:49:12 -271.935114 0.0000 BFGS: 415 16:49:12 -271.935114 0.0000 BFGS: 416 16:49:12 -271.935114 0.0000 Minimization converged after 416 steps. Maximum force component: 5.574505492628169e-09 eV/Angstrom Maximum stress component: 1.552628137757775e-10 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 0.00000000e+00] [6.11267898e-01 1.38122874e-16 5.00000000e-01] [8.88732102e-01 5.00000000e-01 7.72843630e-34] [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] [0.00000000e+00 7.57688624e-01 5.92628834e-01] [3.82197804e-36 2.42311376e-01 9.26288341e-02] [3.02345594e-36 7.57688624e-01 9.07371166e-01] [7.61126937e-36 2.42311376e-01 4.07371166e-01] [5.00000000e-01 2.57688624e-01 5.92628834e-01] [5.00000000e-01 7.42311376e-01 9.26288341e-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] [7.20324247e-37 4.10775991e-01 4.73748546e-02] [4.83150010e-36 5.89224009e-01 9.52625145e-01] [9.46160998e-36 4.10775991e-01 4.52625145e-01] [5.00000000e-01 8.92240090e-02 5.47374855e-01] [5.00000000e-01 9.10775991e-01 4.73748546e-02] [5.00000000e-01 8.92240090e-02 9.52625145e-01] [5.00000000e-01 9.10775991e-01 4.52625145e-01] [1.20382381e-01 5.38503272e-02 2.50000000e-01] [8.79617619e-01 9.46149673e-01 7.50000000e-01] [8.79617619e-01 5.38503272e-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 7.33817380e-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 7.33817380e-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 7.33817380e-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 7.33817380e-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 8.84187712e-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 8.84187712e-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 8.84187712e-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 8.84187712e-02] [3.14665531e-01 3.82918338e-01 9.11581229e-01] [6.85334469e-01 6.17081662e-01 4.11581229e-01]] cellpar = Cell([[16.984575130508258, 9.474838213213996e-36, 0.0], [-2.0060922550863985e-36, 12.750717264249676, 0.0], [0.0, 0.0, 10.905114511248888]]) forces = [[-6.41306478e-47 4.07614234e-10 -8.60261850e-30] [ 6.41306478e-47 -4.07614234e-10 6.45196388e-30] [-6.41306478e-47 4.07614234e-10 0.00000000e+00] [ 6.41306478e-47 -4.07614234e-10 2.15065463e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -5.02927118e-30 -4.30130925e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -2.51463559e-30 3.22598194e-30] [-4.64848365e-09 -2.59315468e-45 -2.15065463e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-4.64848365e-09 -2.59315468e-45 -3.76364560e-30] [ 4.64848365e-09 2.59315468e-45 0.00000000e+00] [-5.05141189e-46 3.21067611e-09 3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 3.53031346e-10] [-5.05141189e-46 3.21067611e-09 -3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 -3.53031346e-10] [-5.05141189e-46 3.21067611e-09 3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 3.53031346e-10] [-5.05141189e-46 3.21067611e-09 -3.53031346e-10] [ 5.05141189e-46 -3.21067611e-09 -3.53031346e-10] [-8.77046527e-46 5.57450549e-09 4.42147279e-09] [ 8.77046527e-46 -5.57450549e-09 4.42147279e-09] [ 1.67480841e-30 5.57450549e-09 -4.42147279e-09] [-1.67480841e-30 -5.57450549e-09 -4.42147279e-09] [-8.77046527e-46 5.57450549e-09 4.42147279e-09] [ 8.77046527e-46 -5.57450549e-09 4.42147279e-09] [ 1.67480841e-30 5.57450549e-09 -4.42147279e-09] [-1.67480841e-30 -5.57450549e-09 -4.42147279e-09] [ 1.63872757e-09 2.79628837e-10 -8.06495485e-31] [-1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.63872757e-09 2.79628837e-10 0.00000000e+00] [ 1.63872757e-09 -2.79628837e-10 0.00000000e+00] [ 1.63872757e-09 2.79628837e-10 -2.68831828e-31] [-1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.63872757e-09 2.79628837e-10 5.37663657e-31] [ 1.63872757e-09 -2.79628837e-10 0.00000000e+00] [-1.47590231e-09 5.37358352e-13 -1.72052370e-29] [ 1.47590231e-09 -5.37358352e-13 0.00000000e+00] [ 1.47590231e-09 5.37358352e-13 -1.72052370e-29] [-1.47590231e-09 -5.37358352e-13 1.72052370e-29] [-1.47590231e-09 5.37358352e-13 -1.72052370e-29] [ 1.47590231e-09 -5.37358352e-13 8.60261850e-30] [ 1.47590231e-09 5.37358352e-13 -1.72052370e-29] [-1.47590231e-09 -5.37358352e-13 2.15065463e-29] [-1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 -3.60862331e-09 4.16285910e-10] [-1.58312773e-09 3.60862331e-09 4.16285910e-10] [-1.58312773e-09 -3.60862331e-09 -4.16285910e-10] [ 1.58312773e-09 3.60862331e-09 -4.16285910e-10] [ 1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 1.56946319e-10] [-1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 -2.40278476e-09 1.56946319e-10] [ 1.80076337e-09 2.40278476e-09 -1.56946319e-10] [-1.80076337e-09 -2.40278476e-09 -1.56946319e-10] [ 2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 9.31682799e-10] [-2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 -6.57062148e-10 9.31682799e-10] [ 2.35583384e-09 6.57062148e-10 -9.31682799e-10] [-2.35583384e-09 -6.57062148e-10 -9.31682799e-10]] stress = [-6.62931889e-11 -1.55262814e-10 -2.83889647e-11 0.00000000e+00 0.00000000e+00 -1.45703882e-32] energy per atom = -2.9558164608467137 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0