element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:00:17 -646.084343 12.0787 BFGS: 1 16:00:17 -647.841429 11.8790 BFGS: 2 16:00:17 -649.595618 11.8040 BFGS: 3 16:00:17 -651.322045 11.6642 BFGS: 4 16:00:17 -653.037855 11.5650 BFGS: 5 16:00:17 -654.727242 11.4199 BFGS: 6 16:00:17 -656.404720 11.3137 BFGS: 7 16:00:17 -658.054941 11.1605 BFGS: 8 16:00:17 -659.691461 11.0482 BFGS: 9 16:00:18 -661.301069 10.8982 BFGS: 10 16:00:18 -662.891650 10.7738 BFGS: 11 16:00:18 -664.457152 10.6291 BFGS: 12 16:00:18 -665.998841 10.4749 BFGS: 13 16:00:18 -667.518137 10.3222 BFGS: 14 16:00:18 -669.012305 10.1611 BFGS: 15 16:00:18 -670.481490 9.9932 BFGS: 16 16:00:18 -671.926583 9.8314 BFGS: 17 16:00:18 -673.343077 9.6478 BFGS: 18 16:00:18 -674.735121 9.4796 BFGS: 19 16:00:18 -676.097050 9.2897 BFGS: 20 16:00:18 -677.431654 9.0983 BFGS: 21 16:00:18 -678.739628 8.9180 BFGS: 22 16:00:18 -680.014027 8.7038 BFGS: 23 16:00:18 -681.261537 8.5189 BFGS: 24 16:00:18 -682.473697 8.2926 BFGS: 25 16:00:18 -683.656700 8.0933 BFGS: 26 16:00:18 -684.805655 7.8761 BFGS: 27 16:00:19 -685.920604 7.6340 BFGS: 28 16:00:19 -687.004080 7.4298 BFGS: 29 16:00:19 -688.047950 7.1696 BFGS: 30 16:00:19 -689.058919 6.9494 BFGS: 31 16:00:19 -690.031445 6.7008 BFGS: 32 16:00:19 -690.966070 6.4315 BFGS: 33 16:00:19 -691.865026 6.2017 BFGS: 34 16:00:19 -692.723932 5.9402 BFGS: 35 16:00:19 -693.556469 5.7136 BFGS: 36 16:00:19 -694.343929 5.4172 BFGS: 37 16:00:20 -695.090893 5.1502 BFGS: 38 16:00:20 -695.793322 4.8580 BFGS: 39 16:00:20 -696.452560 4.5563 BFGS: 40 16:00:20 -697.070164 4.2736 BFGS: 41 16:00:20 -697.640725 3.9638 BFGS: 42 16:00:20 -698.166031 3.6599 BFGS: 43 16:00:20 -698.644059 3.3431 BFGS: 44 16:00:20 -699.074239 3.0194 BFGS: 45 16:00:20 -699.456415 2.6941 BFGS: 46 16:00:20 -699.789486 2.3711 BFGS: 47 16:00:21 -700.072908 2.0084 BFGS: 48 16:00:21 -700.307378 1.7363 BFGS: 49 16:00:21 -700.490646 1.2726 BFGS: 50 16:00:21 -700.626994 1.1053 BFGS: 51 16:00:21 -700.713803 0.5902 BFGS: 52 16:00:21 -700.754111 0.4264 BFGS: 53 16:00:21 -700.756455 0.4450 BFGS: 54 16:00:21 -700.761165 0.1610 BFGS: 55 16:00:21 -700.762634 0.2494 BFGS: 56 16:00:22 -700.765692 0.2931 BFGS: 57 16:00:22 -700.787692 0.5558 BFGS: 58 16:00:22 -700.816316 0.4352 BFGS: 59 16:00:22 -700.846131 0.4085 BFGS: 60 16:00:22 -700.864532 0.9110 BFGS: 61 16:00:22 -700.934230 0.6010 BFGS: 62 16:00:22 -700.994545 0.8297 BFGS: 63 16:00:22 -701.054825 1.0499 BFGS: 64 16:00:23 -701.116516 1.2549 BFGS: 65 16:00:23 -701.182062 1.4437 BFGS: 66 16:00:23 -701.253547 1.6170 BFGS: 67 16:00:23 -701.332461 1.7753 BFGS: 68 16:00:23 -701.419742 1.9199 BFGS: 69 16:00:23 -701.515840 2.0532 BFGS: 70 16:00:23 -701.620802 2.1761 BFGS: 71 16:00:23 -701.734528 2.2913 BFGS: 72 16:00:23 -701.856725 2.3991 BFGS: 73 16:00:23 -701.987153 2.5021 BFGS: 74 16:00:23 -702.125476 2.6001 BFGS: 75 16:00:23 -702.271473 2.6953 BFGS: 76 16:00:23 -702.424867 2.7872 BFGS: 77 16:00:23 -702.585500 2.8775 BFGS: 78 16:00:24 -702.753167 2.9659 BFGS: 79 16:00:24 -702.927773 3.0536 BFGS: 80 16:00:24 -703.109180 3.1402 BFGS: 81 16:00:24 -703.297340 3.2268 BFGS: 82 16:00:24 -703.492174 3.3130 BFGS: 83 16:00:24 -703.693722 3.4046 BFGS: 84 16:00:24 -703.901586 3.4893 BFGS: 85 16:00:24 -704.116693 3.5818 BFGS: 86 16:00:24 -704.338000 3.6776 BFGS: 87 16:00:24 -704.565869 3.7634 BFGS: 88 16:00:24 -704.801225 3.8524 BFGS: 89 16:00:25 -705.043319 3.9428 BFGS: 90 16:00:25 -705.292171 4.0342 BFGS: 91 16:00:25 -705.547876 4.1269 BFGS: 92 16:00:25 -705.810515 4.2258 BFGS: 93 16:00:25 -706.079659 4.3239 BFGS: 94 16:00:25 -706.356280 4.4190 BFGS: 95 16:00:25 -706.648786 4.5285 BFGS: 96 16:00:25 -706.940757 4.6265 BFGS: 97 16:00:25 -707.240621 4.7278 BFGS: 98 16:00:26 -707.547898 4.8303 BFGS: 99 16:00:26 -707.863632 4.9562 BFGS: 100 16:00:26 -708.185980 5.0597 BFGS: 101 16:00:26 -708.518924 5.1690 BFGS: 102 16:00:26 -708.859870 5.2791 BFGS: 103 16:00:26 -709.209414 5.3913 BFGS: 104 16:00:26 -709.567783 5.5058 BFGS: 105 16:00:26 -709.935372 5.6225 BFGS: 106 16:00:26 -710.312590 5.7419 BFGS: 107 16:00:26 -710.699939 5.8641 BFGS: 108 16:00:26 -711.098037 5.9887 BFGS: 109 16:00:27 -711.508781 6.1186 BFGS: 110 16:00:27 -711.930844 6.2496 BFGS: 111 16:00:27 -712.368758 6.3881 BFGS: 112 16:00:27 -712.820439 6.5305 BFGS: 113 16:00:27 -713.287840 6.6776 BFGS: 114 16:00:27 -713.774113 6.8314 BFGS: 115 16:00:27 -714.282215 6.9929 BFGS: 116 16:00:28 -714.816734 7.1694 BFGS: 117 16:00:28 -715.383805 7.3586 BFGS: 118 16:00:28 -715.991323 7.5631 BFGS: 119 16:00:28 -716.651190 7.7788 BFGS: 120 16:00:28 -717.379840 8.0229 BFGS: 121 16:00:28 -718.204789 8.2925 BFGS: 122 16:00:28 -719.156286 8.5928 BFGS: 123 16:00:28 -720.281791 8.9457 BFGS: 124 16:00:29 -721.623253 9.3387 BFGS: 125 16:00:29 -723.239204 9.7860 BFGS: 126 16:00:29 -725.197648 10.2773 BFGS: 127 16:00:29 -727.586066 10.8177 BFGS: 128 16:00:29 -730.520256 11.3861 BFGS: 129 16:00:29 -734.142465 11.9846 BFGS: 130 16:00:29 -738.623911 12.8578 BFGS: 131 16:00:29 -743.445169 13.4154 BFGS: 132 16:00:30 -746.427246 13.5990 BFGS: 133 16:00:30 -749.238145 13.9300 BFGS: 134 16:00:30 -751.777625 14.2192 BFGS: 135 16:00:30 -754.024856 14.4774 BFGS: 136 16:00:30 -756.024459 14.7194 BFGS: 137 16:00:30 -757.843987 14.9481 BFGS: 138 16:00:30 -759.545240 15.1699 BFGS: 139 16:00:30 -761.175764 15.3718 BFGS: 140 16:00:30 -762.769948 15.5618 BFGS: 141 16:00:31 -764.299559 15.7206 BFGS: 142 16:00:31 -765.709419 15.8457 BFGS: 143 16:00:31 -767.007427 15.9440 BFGS: 144 16:00:31 -768.207842 16.0117 BFGS: 145 16:00:31 -769.326516 16.0589 BFGS: 146 16:00:31 -770.380022 16.0915 BFGS: 147 16:00:31 -771.382686 16.1139 BFGS: 148 16:00:31 -772.345914 16.1265 BFGS: 149 16:00:31 -773.279979 16.1378 BFGS: 150 16:00:32 -774.189248 16.1462 BFGS: 151 16:00:32 -775.078677 16.1529 BFGS: 152 16:00:32 -775.952021 16.1586 BFGS: 153 16:00:32 -776.812214 16.1667 BFGS: 154 16:00:32 -777.660537 16.1721 BFGS: 155 16:00:32 -778.500052 16.1778 BFGS: 156 16:00:32 -779.332276 16.1860 BFGS: 157 16:00:32 -780.158580 16.1933 BFGS: 158 16:00:33 -780.979883 16.2014 BFGS: 159 16:00:33 -781.797153 16.2124 BFGS: 160 16:00:33 -782.610999 16.2282 BFGS: 161 16:00:33 -783.421437 16.2394 BFGS: 162 16:00:33 -784.230196 16.2571 BFGS: 163 16:00:33 -785.036936 16.2695 BFGS: 164 16:00:33 -785.844141 16.2828 BFGS: 165 16:00:33 -786.652850 16.2988 BFGS: 166 16:00:33 -787.464240 16.3208 BFGS: 167 16:00:33 -788.279090 16.3434 BFGS: 168 16:00:34 -789.099097 16.3698 BFGS: 169 16:00:34 -789.925437 16.3999 BFGS: 170 16:00:34 -790.759520 16.4339 BFGS: 171 16:00:34 -791.602866 16.4717 BFGS: 172 16:00:34 -792.457129 16.5136 BFGS: 173 16:00:34 -793.324143 16.5597 BFGS: 174 16:00:34 -794.205970 16.6102 BFGS: 175 16:00:34 -795.105083 16.6711 BFGS: 176 16:00:35 -796.023105 16.7308 BFGS: 177 16:00:35 -796.965024 16.8006 BFGS: 178 16:00:35 -797.936257 16.8722 BFGS: 179 16:00:35 -798.940395 16.9565 BFGS: 180 16:00:35 -799.984694 17.0463 BFGS: 181 16:00:35 -801.075396 17.1410 BFGS: 182 16:00:35 -802.223733 17.2506 BFGS: 183 16:00:35 -803.442004 17.3692 BFGS: 184 16:00:35 -804.744298 17.4918 BFGS: 185 16:00:36 -806.148028 17.6341 BFGS: 186 16:00:36 -807.665159 17.7790 BFGS: 187 16:00:36 -809.309524 17.9238 BFGS: 188 16:00:36 -811.094961 18.0718 BFGS: 189 16:00:37 -813.034247 18.2213 BFGS: 190 16:00:37 -815.141215 18.3635 BFGS: 191 16:00:37 -817.437980 18.5110 BFGS: 192 16:00:37 -819.939526 18.6520 BFGS: 193 16:00:37 -822.668869 18.7871 BFGS: 194 16:00:37 -825.646588 18.9162 BFGS: 195 16:00:38 -828.895160 19.0385 BFGS: 196 16:00:38 -832.436701 19.1429 BFGS: 197 16:00:38 -836.306623 19.2237 BFGS: 198 16:00:38 -840.540342 19.2831 BFGS: 199 16:00:38 -845.166204 19.3175 BFGS: 200 16:00:38 -850.229050 19.3175 BFGS: 201 16:00:39 -855.865780 19.2867 BFGS: 202 16:00:39 -861.116895 19.2129 BFGS: 203 16:00:39 -865.786118 19.1162 BFGS: 204 16:00:39 -869.258441 19.0195 BFGS: 205 16:00:39 -871.946458 18.9343 BFGS: 206 16:00:39 -874.167110 18.8522 BFGS: 207 16:00:39 -876.099448 18.7809 BFGS: 208 16:00:39 -877.841578 18.7114 BFGS: 209 16:00:40 -879.449904 18.6536 BFGS: 210 16:00:40 -880.958210 18.6074 BFGS: 211 16:00:40 -882.396224 18.5555 BFGS: 212 16:00:40 -883.777210 18.5090 BFGS: 213 16:00:40 -885.114681 18.4756 BFGS: 214 16:00:40 -886.421813 18.4379 BFGS: 215 16:00:40 -887.705975 18.4052 BFGS: 216 16:00:40 -888.976518 18.3724 BFGS: 217 16:00:40 -890.242886 18.3518 BFGS: 218 16:00:41 -891.515027 18.3205 BFGS: 219 16:00:41 -892.781003 18.2994 BFGS: 220 16:00:41 -894.042014 18.2743 BFGS: 221 16:00:41 -895.301361 18.2603 BFGS: 222 16:00:41 -896.569796 18.2522 BFGS: 223 16:00:41 -897.838093 18.2547 BFGS: 224 16:00:42 -899.112324 18.2760 BFGS: 225 16:00:42 -900.406874 18.3115 BFGS: 226 16:00:42 -901.731422 18.3780 BFGS: 227 16:00:42 -903.116397 18.4566 BFGS: 228 16:00:42 -904.564143 18.5548 BFGS: 229 16:00:42 -906.079751 18.6675 BFGS: 230 16:00:42 -907.656076 18.7928 BFGS: 231 16:00:43 -909.289246 18.9279 BFGS: 232 16:00:43 -910.976899 19.0755 BFGS: 233 16:00:43 -912.718224 19.2254 BFGS: 234 16:00:43 -914.512245 19.3789 BFGS: 235 16:00:43 -916.360101 19.5361 BFGS: 236 16:00:43 -918.262812 19.6972 BFGS: 237 16:00:43 -920.221997 19.8575 BFGS: 238 16:00:43 -922.242977 20.0231 BFGS: 239 16:00:44 -924.320662 20.1873 BFGS: 240 16:00:44 -926.464266 20.3549 BFGS: 241 16:00:44 -928.672438 20.5227 BFGS: 242 16:00:44 -930.948231 20.6929 BFGS: 243 16:00:44 -933.287383 20.8702 BFGS: 244 16:00:44 -935.682180 21.0415 BFGS: 245 16:00:44 -938.116139 21.2145 BFGS: 246 16:00:45 -940.557953 21.3785 BFGS: 247 16:00:45 -942.973022 21.5329 BFGS: 248 16:00:45 -945.314463 21.6774 BFGS: 249 16:00:45 -947.530951 21.7957 BFGS: 250 16:00:46 -949.539082 21.8926 BFGS: 251 16:00:46 -951.488971 21.9711 BFGS: 252 16:00:46 -953.287042 22.0242 BFGS: 253 16:00:46 -955.120331 22.0812 BFGS: 254 16:00:46 -957.469954 22.2110 BFGS: 255 16:00:46 -959.074352 22.2213 BFGS: 256 16:00:46 -960.647848 22.2563 BFGS: 257 16:00:46 -962.455138 22.2900 BFGS: 258 16:00:47 -964.264851 22.3369 BFGS: 259 16:00:47 -966.065764 22.3727 BFGS: 260 16:00:47 -967.868998 22.4055 BFGS: 261 16:00:47 -969.669031 22.4359 BFGS: 262 16:00:47 -971.470609 22.4596 BFGS: 263 16:00:47 -973.271224 22.4776 BFGS: 264 16:00:47 -975.075124 22.5037 BFGS: 265 16:00:47 -976.880266 22.5156 BFGS: 266 16:00:47 -978.688679 22.5234 BFGS: 267 16:00:47 -980.498663 22.5340 BFGS: 268 16:00:47 -982.311950 22.5331 BFGS: 269 16:00:47 -984.127347 22.5262 BFGS: 270 16:00:47 -985.945614 22.5294 BFGS: 271 16:00:47 -987.763825 22.5125 BFGS: 272 16:00:47 -989.584644 22.4908 BFGS: 273 16:00:48 -991.405008 22.4616 BFGS: 274 16:00:48 -993.226350 22.4326 BFGS: 275 16:00:48 -995.044967 22.4017 BFGS: 276 16:00:48 -996.863078 22.3574 BFGS: 277 16:00:48 -998.675507 22.3125 BFGS: 278 16:00:48 -1000.483940 22.2544 BFGS: 279 16:00:48 -1002.288486 22.1881 BFGS: 280 16:00:48 -1004.088364 22.1157 BFGS: 281 16:00:48 -1005.881498 22.0408 BFGS: 282 16:00:48 -1007.667284 21.9617 BFGS: 283 16:00:48 -1009.443459 21.8693 BFGS: 284 16:00:48 -1011.210208 21.7712 BFGS: 285 16:00:49 -1012.967420 21.6665 BFGS: 286 16:00:49 -1014.714219 21.5553 BFGS: 287 16:00:49 -1016.450210 21.4385 BFGS: 288 16:00:49 -1018.174550 21.3158 BFGS: 289 16:00:49 -1019.887617 21.1933 BFGS: 290 16:00:49 -1021.587368 21.0712 BFGS: 291 16:00:49 -1023.277259 20.9363 BFGS: 292 16:00:49 -1024.951417 20.7955 BFGS: 293 16:00:49 -1026.615159 20.6545 BFGS: 294 16:00:49 -1028.261092 20.4983 BFGS: 295 16:00:49 -1029.901027 20.3560 BFGS: 296 16:00:50 -1031.519090 20.1947 BFGS: 297 16:00:50 -1033.135652 20.0526 BFGS: 298 16:00:50 -1034.728347 19.8788 BFGS: 299 16:00:50 -1036.319223 19.7328 BFGS: 300 16:00:51 -1037.888888 19.5668 BFGS: 301 16:00:51 -1039.454312 19.4207 BFGS: 302 16:00:51 -1041.003571 19.2552 BFGS: 303 16:00:51 -1042.545986 19.1056 BFGS: 304 16:00:51 -1044.075538 18.9441 BFGS: 305 16:00:51 -1045.597995 18.7909 BFGS: 306 16:00:51 -1047.110669 18.6382 BFGS: 307 16:00:52 -1048.616581 18.4914 BFGS: 308 16:00:52 -1050.115518 18.3466 BFGS: 309 16:00:52 -1051.610551 18.2092 BFGS: 310 16:00:52 -1053.100864 18.0629 BFGS: 311 16:00:52 -1054.587359 17.9203 BFGS: 312 16:00:52 -1056.070528 17.7844 BFGS: 313 16:00:53 -1057.552184 17.6485 BFGS: 314 16:00:53 -1059.030627 17.5113 BFGS: 315 16:00:53 -1060.508004 17.3761 BFGS: 316 16:00:53 -1061.984587 17.2425 BFGS: 317 16:00:53 -1063.461207 17.1045 BFGS: 318 16:00:53 -1064.937232 16.9619 BFGS: 319 16:00:53 -1066.413106 16.8169 BFGS: 320 16:00:54 -1067.889167 16.6723 BFGS: 321 16:00:54 -1069.365116 16.5299 BFGS: 322 16:00:54 -1070.841016 16.3786 BFGS: 323 16:00:54 -1072.316700 16.2244 BFGS: 324 16:00:54 -1073.792078 16.0666 BFGS: 325 16:00:54 -1075.267926 15.9122 BFGS: 326 16:00:55 -1076.743181 15.7628 BFGS: 327 16:00:55 -1078.219086 15.6165 BFGS: 328 16:00:55 -1079.696448 15.4495 BFGS: 329 16:00:55 -1081.172686 15.2853 BFGS: 330 16:00:55 -1082.648085 15.1129 BFGS: 331 16:00:56 -1084.123884 14.9480 BFGS: 332 16:00:56 -1085.599735 14.7700 BFGS: 333 16:00:56 -1087.074797 14.5914 BFGS: 334 16:00:56 -1088.550018 14.4078 BFGS: 335 16:00:56 -1090.025616 14.2243 BFGS: 336 16:00:56 -1091.501042 14.0386 BFGS: 337 16:00:57 -1092.976176 13.8426 BFGS: 338 16:00:57 -1094.451992 13.6453 BFGS: 339 16:00:57 -1095.927751 13.4456 BFGS: 340 16:00:57 -1097.404203 13.2453 BFGS: 341 16:00:57 -1098.880271 13.0371 BFGS: 342 16:00:57 -1100.357081 12.8243 BFGS: 343 16:00:57 -1101.835000 12.6253 BFGS: 344 16:00:58 -1103.313816 12.4025 BFGS: 345 16:00:58 -1104.790900 12.1705 BFGS: 346 16:00:58 -1106.268140 11.9235 BFGS: 347 16:00:58 -1107.744192 11.6738 BFGS: 348 16:00:58 -1109.208735 11.3900 BFGS: 349 16:00:58 -1110.642554 11.0607 BFGS: 350 16:00:58 -1112.051189 10.6781 BFGS: 351 16:00:59 -1113.525436 10.3635 BFGS: 352 16:00:59 -1114.962253 9.9873 BFGS: 353 16:00:59 -1116.411343 9.5860 BFGS: 354 16:00:59 -1117.866076 9.4554 BFGS: 355 16:00:59 -1119.337455 9.5118 BFGS: 356 16:00:59 -1120.811343 9.5464 BFGS: 357 16:01:00 -1122.307904 9.5952 BFGS: 358 16:01:00 -1123.811256 9.6227 BFGS: 359 16:01:00 -1125.340937 9.6614 BFGS: 360 16:01:00 -1126.884921 9.6788 BFGS: 361 16:01:00 -1128.457888 9.7259 BFGS: 362 16:01:00 -1130.044564 9.7246 BFGS: 363 16:01:00 -1131.663246 9.7360 BFGS: 364 16:01:01 -1133.299242 9.7163 BFGS: 365 16:01:01 -1134.969091 9.7116 BFGS: 366 16:01:01 -1136.661688 9.8234 BFGS: 367 16:01:01 -1138.392256 9.9708 BFGS: 368 16:01:01 -1140.158882 10.1493 BFGS: 369 16:01:01 -1141.963029 10.3928 BFGS: 370 16:01:01 -1143.840426 10.7129 BFGS: 371 16:01:02 -1145.841392 11.1033 BFGS: 372 16:01:02 -1148.047498 11.5971 BFGS: 373 16:01:02 -1150.377728 12.2286 BFGS: 374 16:01:02 -1152.135366 12.7804 BFGS: 375 16:01:02 -1153.565708 13.2037 BFGS: 376 16:01:02 -1156.126214 14.0479 BFGS: 377 16:01:03 -1158.559215 14.8991 BFGS: 378 16:01:03 -1161.482246 15.8758 BFGS: 379 16:01:03 -1164.737182 16.9422 BFGS: 380 16:01:03 -1168.710115 17.9955 BFGS: 381 16:01:03 -1173.172461 19.0124 BFGS: 382 16:01:03 -1178.671068 19.6011 BFGS: 383 16:01:04 -1184.014041 19.6690 BFGS: 384 16:01:04 -1188.938750 19.2284 BFGS: 385 16:01:04 -1193.100227 19.8947 BFGS: 386 16:01:04 -1196.663199 20.6288 BFGS: 387 16:01:04 -1199.832558 21.1707 BFGS: 388 16:01:04 -1202.780700 21.5768 BFGS: 389 16:01:04 -1205.578196 21.9064 BFGS: 390 16:01:04 -1208.253977 22.1017 BFGS: 391 16:01:04 -1210.898189 22.2693 BFGS: 392 16:01:05 -1213.493386 22.3478 BFGS: 393 16:01:05 -1216.055984 22.3996 BFGS: 394 16:01:05 -1218.605365 22.3684 BFGS: 395 16:01:05 -1221.090657 22.3207 BFGS: 396 16:01:05 -1223.648253 22.1891 BFGS: 397 16:01:05 -1226.214222 22.0223 BFGS: 398 16:01:05 -1228.801623 21.7395 BFGS: 399 16:01:05 -1231.453636 21.4486 BFGS: 400 16:01:05 -1234.162498 20.9759 BFGS: 401 16:01:05 -1236.945205 20.4893 BFGS: 402 16:01:05 -1239.828191 19.6967 BFGS: 403 16:01:05 -1242.825707 19.0412 BFGS: 404 16:01:05 -1246.019872 19.2867 BFGS: 405 16:01:06 -1248.950720 19.1347 BFGS: 406 16:01:06 -1251.410526 19.7939 BFGS: 407 16:01:06 -1253.246024 18.8321 BFGS: 408 16:01:06 -1255.168517 20.8532 BFGS: 409 16:01:06 -1256.595549 19.6105 BFGS: 410 16:01:06 -1257.757642 19.4345 BFGS: 411 16:01:06 -1258.996277 19.0349 BFGS: 412 16:01:06 -1259.916165 18.3628 BFGS: 413 16:01:06 -1261.031704 17.8949 BFGS: 414 16:01:06 -1261.696647 16.9741 BFGS: 415 16:01:06 -1262.471466 16.1550 BFGS: 416 16:01:06 -1263.000348 15.0058 BFGS: 417 16:01:07 -1263.550224 13.6263 BFGS: 418 16:01:07 -1264.062173 11.7966 BFGS: 419 16:01:07 -1264.679285 10.0546 BFGS: 420 16:01:07 -1265.783354 9.6205 BFGS: 421 16:01:07 -1266.391688 9.6473 BFGS: 422 16:01:07 -1266.941135 9.3721 BFGS: 423 16:01:07 -1267.479996 8.8661 BFGS: 424 16:01:07 -1268.046804 8.7622 BFGS: 425 16:01:07 -1268.705538 9.2283 BFGS: 426 16:01:07 -1269.596891 10.5064 BFGS: 427 16:01:07 -1270.653040 10.7955 BFGS: 428 16:01:07 -1272.100607 9.9877 BFGS: 429 16:01:08 -1273.152509 9.7287 BFGS: 430 16:01:08 -1274.133914 9.9783 BFGS: 431 16:01:08 -1275.083507 9.8245 BFGS: 432 16:01:08 -1276.013853 9.8405 BFGS: 433 16:01:08 -1276.908621 9.7761 BFGS: 434 16:01:08 -1277.756475 9.4078 BFGS: 435 16:01:08 -1278.530746 8.7025 BFGS: 436 16:01:08 -1279.209672 7.6038 BFGS: 437 16:01:08 -1279.740985 6.0371 BFGS: 438 16:01:08 -1280.079910 3.6803 BFGS: 439 16:01:08 -1280.196206 2.3216 BFGS: 440 16:01:08 -1280.350060 0.9773 BFGS: 441 16:01:09 -1280.420513 1.4757 BFGS: 442 16:01:09 -1280.445147 1.7953 BFGS: 443 16:01:09 -1280.457519 1.7019 BFGS: 444 16:01:09 -1280.471124 1.4472 BFGS: 445 16:01:09 -1280.482984 1.1498 BFGS: 446 16:01:09 -1280.495471 0.9472 BFGS: 447 16:01:09 -1280.509203 1.0282 BFGS: 448 16:01:09 -1280.524695 0.8488 BFGS: 449 16:01:09 -1280.543313 0.7931 BFGS: 450 16:01:09 -1280.557058 0.8324 BFGS: 451 16:01:09 -1280.572737 0.8214 BFGS: 452 16:01:09 -1280.591598 0.6747 BFGS: 453 16:01:10 -1280.609952 0.5367 BFGS: 454 16:01:10 -1280.619052 0.3806 BFGS: 455 16:01:10 -1280.621224 0.2995 BFGS: 456 16:01:10 -1280.621929 0.2693 BFGS: 457 16:01:10 -1280.622557 0.2801 BFGS: 458 16:01:10 -1280.622989 0.2846 BFGS: 459 16:01:10 -1280.623644 0.2669 BFGS: 460 16:01:10 -1280.623979 0.2654 BFGS: 461 16:01:10 -1280.624200 0.2668 BFGS: 462 16:01:10 -1280.624287 0.2629 BFGS: 463 16:01:10 -1280.624343 0.2562 BFGS: 464 16:01:11 -1280.624361 0.2547 BFGS: 465 16:01:11 -1280.624531 0.2429 BFGS: 466 16:01:11 -1280.624833 0.2354 BFGS: 467 16:01:11 -1280.625704 0.3205 BFGS: 468 16:01:11 -1280.627689 0.4296 BFGS: 469 16:01:11 -1280.632139 0.5485 BFGS: 470 16:01:11 -1280.639839 0.5840 BFGS: 471 16:01:11 -1280.648346 0.4138 BFGS: 472 16:01:11 -1280.652498 0.1388 BFGS: 473 16:01:11 -1280.653221 0.0208 BFGS: 474 16:01:11 -1280.653268 0.0042 BFGS: 475 16:01:12 -1280.653269 0.0016 BFGS: 476 16:01:12 -1280.653269 0.0005 BFGS: 477 16:01:12 -1280.653269 0.0001 BFGS: 478 16:01:12 -1280.653269 0.0000 BFGS: 479 16:01:12 -1280.653269 0.0000 BFGS: 480 16:01:12 -1280.653269 0.0000 BFGS: 481 16:01:12 -1280.653269 0.0000 BFGS: 482 16:01:12 -1280.653269 0.0000 BFGS: 483 16:01:12 -1280.653269 0.0000 BFGS: 484 16:01:12 -1280.653269 0.0000 BFGS: 485 16:01:12 -1280.653269 0.0000 BFGS: 486 16:01:13 -1280.653269 0.0000 Minimization converged after 486 steps. Maximum force component: 6.981435681289274e-09 eV/Angstrom Maximum stress component: 1.4941518360873946e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.48190337e-19 0.00000000e+00 9.81148636e-01] [6.66666667e-01 3.33333333e-01 3.14481969e-01] [3.33333333e-01 6.66666667e-01 6.47815302e-01] [4.73851600e-18 0.00000000e+00 8.15646031e-01] [6.66666667e-01 3.33333333e-01 1.48979365e-01] [3.33333333e-01 6.66666667e-01 4.82312698e-01] [8.52250716e-18 0.00000000e+00 7.13965848e-01] [6.66666667e-01 3.33333333e-01 4.72991810e-02] [3.33333333e-01 6.66666667e-01 3.80632514e-01] [8.53102790e-17 0.00000000e+00 5.49428875e-01] [6.66666667e-01 3.33333333e-01 8.82762208e-01] [3.33333333e-01 6.66666667e-01 2.16095541e-01] [8.78350551e-17 0.00000000e+00 4.48892563e-01] [6.66666667e-01 3.33333333e-01 7.82225897e-01] [3.33333333e-01 6.66666667e-01 1.15559230e-01] [9.16227401e-17 0.00000000e+00 3.47445060e-01] [6.66666667e-01 3.33333333e-01 6.80778393e-01] [3.33333333e-01 6.66666667e-01 1.41117264e-02] [9.41539785e-17 1.00000000e+00 2.23512583e-01] [6.66666667e-01 3.33333333e-01 5.56845916e-01] [3.33333333e-01 6.66666667e-01 8.90179249e-01] [9.92027958e-17 1.00000000e+00 8.15312843e-02] [6.66666667e-01 3.33333333e-01 4.14864618e-01] [3.33333333e-01 6.66666667e-01 7.48197951e-01] [1.02045841e-16 1.00000000e+00 3.02816619e-02] [6.66666667e-01 3.33333333e-01 3.63614995e-01] [3.33333333e-01 6.66666667e-01 6.96948329e-01] [3.78926274e-18 0.00000000e+00 8.68076974e-01] [6.66666667e-01 3.33333333e-01 2.01410307e-01] [3.33333333e-01 6.66666667e-01 5.34743640e-01] [7.57516207e-18 0.00000000e+00 7.65077308e-01] [6.66666667e-01 3.33333333e-01 9.84106412e-02] [3.33333333e-01 6.66666667e-01 4.31743975e-01] [8.43630937e-17 0.00000000e+00 5.97335769e-01] [6.66666667e-01 3.33333333e-01 9.30669103e-01] [3.33333333e-01 6.66666667e-01 2.64002436e-01] [8.68888754e-17 0.00000000e+00 4.99961131e-01] [6.66666667e-01 3.33333333e-01 8.33294464e-01] [3.33333333e-01 6.66666667e-01 1.66627798e-01] [9.06747662e-17 0.00000000e+00 3.98112736e-01] [6.66666667e-01 3.33333333e-01 7.31446069e-01] [3.33333333e-01 6.66666667e-01 6.47794026e-02] [9.32058791e-17 1.00000000e+00 2.98079115e-01] [6.66666667e-01 3.33333333e-01 6.31412448e-01] [3.33333333e-01 6.66666667e-01 9.64745782e-01] [9.82557734e-17 1.00000000e+00 1.32504415e-01] [6.66666667e-01 3.33333333e-01 4.65837748e-01] [3.33333333e-01 6.66666667e-01 7.99171081e-01]] cellpar = Cell([[2.9460427915383014, 4.365532485554996e-17, 1.0593452783535805e-16], [-1.4730213957691505, 2.5513478981082143, 1.6171042865196738e-14], [2.4783359082571727e-15, 3.617016057745101e-13, 36.275586899383455]]) forces = [[ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.08546515e-25 1.58321543e-23 1.58783582e-09] [ 1.83798067e-25 2.68390024e-23 2.69171735e-09] [ 1.83831119e-25 2.68390024e-23 2.69171735e-09] [ 1.83798067e-25 2.68390024e-23 2.69171735e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.14680804e-25 1.67468353e-23 1.67955904e-09] [ 1.66714041e-25 2.43166105e-23 2.43875443e-09] [ 1.66714041e-25 2.43166105e-23 2.43875443e-09] [ 1.66680989e-25 2.43166105e-23 2.43875443e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [-1.00961227e-25 -1.47348217e-23 -1.47777698e-09] [ 1.33127544e-25 1.94390513e-23 1.94956535e-09] [ 1.33127544e-25 1.94390513e-23 1.94956535e-09] [ 1.33144070e-25 1.94390370e-23 1.94956535e-09] [ 9.32530417e-26 1.36122885e-23 1.36519360e-09] [ 9.32613049e-26 1.36122885e-23 1.36519360e-09] [ 9.32736996e-26 1.36122456e-23 1.36519360e-09] [-2.07224209e-25 -3.02725252e-23 -3.03605893e-09] [-2.07158104e-25 -3.02724680e-23 -3.03605893e-09] [-2.07224209e-25 -3.02725252e-23 -3.03605893e-09] [-6.54931595e-27 -9.65547244e-25 -9.68304140e-11] [-6.41710515e-27 -9.65604493e-25 -9.68304140e-11] [-6.51626325e-27 -9.65547244e-25 -9.68304140e-11] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [-4.77101551e-25 -6.96113436e-23 -6.98143568e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [ 1.04967349e-25 1.53194966e-23 1.53641488e-09] [-2.97114919e-26 -4.33504816e-24 -4.34768367e-10] [-2.97032287e-26 -4.33504816e-24 -4.34768367e-10] [-2.97197551e-26 -4.33504816e-24 -4.34768367e-10] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [ 2.22947525e-25 3.25381550e-23 3.26329950e-09] [-2.12214307e-25 -3.09522816e-23 -3.10426140e-09] [-2.12280412e-25 -3.09522816e-23 -3.10426140e-09] [-2.12214307e-25 -3.09522816e-23 -3.10426140e-09] [-1.29339316e-26 -1.87311829e-24 -1.87863534e-10] [-1.29008789e-26 -1.87311829e-24 -1.87863534e-10] [-1.29339316e-26 -1.87311829e-24 -1.87863534e-10] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09] [-8.15283276e-26 -1.18986804e-23 -1.19333619e-09]] stress = [-3.17525564e-11 -3.17525564e-11 1.49415184e-10 -8.22839451e-25 3.24694104e-25 8.13051970e-27] energy per atom = -26.680276436509775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0