element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 15:59:22 -565.698351 12.0833 BFGS: 1 15:59:22 -567.445516 11.8521 BFGS: 2 15:59:22 -569.192658 11.7743 BFGS: 3 15:59:22 -570.906398 11.6106 BFGS: 4 15:59:22 -572.606742 11.4904 BFGS: 5 15:59:22 -574.278573 11.3285 BFGS: 6 15:59:22 -575.933050 11.1932 BFGS: 7 15:59:23 -577.559040 11.0238 BFGS: 8 15:59:23 -579.165974 10.8920 BFGS: 9 15:59:23 -580.740452 10.7286 BFGS: 10 15:59:23 -582.290078 10.5614 BFGS: 11 15:59:23 -583.813179 10.3848 BFGS: 12 15:59:23 -585.307897 10.2009 BFGS: 13 15:59:23 -586.775246 10.0163 BFGS: 14 15:59:23 -588.212540 9.8211 BFGS: 15 15:59:23 -589.619814 9.6205 BFGS: 16 15:59:23 -590.996943 9.4198 BFGS: 17 15:59:24 -592.340332 9.1999 BFGS: 18 15:59:24 -593.653121 8.9935 BFGS: 19 15:59:24 -594.928840 8.7559 BFGS: 20 15:59:24 -596.171907 8.5323 BFGS: 21 15:59:24 -597.381200 8.3035 BFGS: 22 15:59:24 -598.550135 8.0394 BFGS: 23 15:59:25 -599.685427 7.8157 BFGS: 24 15:59:25 -600.776694 7.5276 BFGS: 25 15:59:25 -601.832048 7.2832 BFGS: 26 15:59:25 -602.846713 7.0192 BFGS: 27 15:59:25 -603.816792 6.7094 BFGS: 28 15:59:25 -604.748471 6.4602 BFGS: 29 15:59:25 -605.631456 6.1346 BFGS: 30 15:59:26 -606.478262 5.8941 BFGS: 31 15:59:26 -607.284650 5.5771 BFGS: 32 15:59:26 -608.044003 5.2675 BFGS: 33 15:59:26 -608.753419 4.9419 BFGS: 34 15:59:26 -609.413295 4.6046 BFGS: 35 15:59:26 -610.027167 4.2751 BFGS: 36 15:59:26 -610.587508 3.9316 BFGS: 37 15:59:26 -611.096114 3.5796 BFGS: 38 15:59:26 -611.551096 3.2232 BFGS: 39 15:59:26 -611.951649 2.8509 BFGS: 40 15:59:26 -612.297875 2.4858 BFGS: 41 15:59:27 -612.588467 2.1093 BFGS: 42 15:59:27 -612.823593 1.7146 BFGS: 43 15:59:27 -613.003500 1.3848 BFGS: 44 15:59:27 -613.127666 0.8827 BFGS: 45 15:59:27 -613.200473 0.7282 BFGS: 46 15:59:27 -613.223642 0.3588 BFGS: 47 15:59:27 -613.225873 0.3936 BFGS: 48 15:59:27 -613.229143 0.2818 BFGS: 49 15:59:27 -613.232090 0.2432 BFGS: 50 15:59:27 -613.245985 0.5347 BFGS: 51 15:59:27 -613.268576 0.9800 BFGS: 52 15:59:27 -613.286149 1.5845 BFGS: 53 15:59:28 -613.353721 1.0337 BFGS: 54 15:59:28 -613.376372 1.0052 BFGS: 55 15:59:28 -613.399475 0.9160 BFGS: 56 15:59:28 -613.443745 0.8538 BFGS: 57 15:59:28 -613.488175 0.7921 BFGS: 58 15:59:28 -613.533465 0.8981 BFGS: 59 15:59:28 -613.581196 1.0545 BFGS: 60 15:59:28 -613.632993 1.2476 BFGS: 61 15:59:28 -613.690671 1.4645 BFGS: 62 15:59:28 -613.756013 1.6556 BFGS: 63 15:59:28 -613.830584 1.8192 BFGS: 64 15:59:29 -613.915572 1.9540 BFGS: 65 15:59:29 -614.011753 2.0616 BFGS: 66 15:59:29 -614.119530 2.1441 BFGS: 67 15:59:29 -614.239026 2.2044 BFGS: 68 15:59:29 -614.370163 2.2453 BFGS: 69 15:59:29 -614.512739 2.2696 BFGS: 70 15:59:29 -614.666480 2.2797 BFGS: 71 15:59:29 -614.831078 2.2779 BFGS: 72 15:59:29 -615.006218 2.2661 BFGS: 73 15:59:29 -615.191593 2.2460 BFGS: 74 15:59:29 -615.387167 2.2086 BFGS: 75 15:59:29 -615.592192 2.1834 BFGS: 76 15:59:29 -615.806884 2.1389 BFGS: 77 15:59:29 -616.030751 2.1000 BFGS: 78 15:59:30 -616.264030 2.2349 BFGS: 79 15:59:30 -616.506234 2.3820 BFGS: 80 15:59:30 -616.757314 2.5373 BFGS: 81 15:59:30 -617.016657 2.6865 BFGS: 82 15:59:30 -617.285100 2.8395 BFGS: 83 15:59:30 -617.562042 2.9938 BFGS: 84 15:59:30 -617.847558 3.1496 BFGS: 85 15:59:30 -618.141596 3.3067 BFGS: 86 15:59:30 -618.444197 3.4651 BFGS: 87 15:59:30 -618.755393 3.6248 BFGS: 88 15:59:30 -619.075573 3.7980 BFGS: 89 15:59:30 -619.405990 3.9736 BFGS: 90 15:59:31 -619.750487 4.1419 BFGS: 91 15:59:31 -620.100516 4.3080 BFGS: 92 15:59:31 -620.459945 4.4764 BFGS: 93 15:59:31 -620.828695 4.6460 BFGS: 94 15:59:31 -621.207205 4.8175 BFGS: 95 15:59:31 -621.595784 4.9910 BFGS: 96 15:59:31 -621.994841 5.1668 BFGS: 97 15:59:31 -622.404851 5.3452 BFGS: 98 15:59:31 -622.826383 5.5266 BFGS: 99 15:59:31 -623.260120 5.7114 BFGS: 100 15:59:31 -623.706918 5.8994 BFGS: 101 15:59:31 -624.168874 6.0937 BFGS: 102 15:59:31 -624.645412 6.2917 BFGS: 103 15:59:32 -625.139874 6.4968 BFGS: 104 15:59:32 -625.653185 6.7097 BFGS: 105 15:59:32 -626.187002 6.9440 BFGS: 106 15:59:32 -626.745331 7.1784 BFGS: 107 15:59:32 -627.332967 7.4229 BFGS: 108 15:59:32 -627.954626 7.6878 BFGS: 109 15:59:32 -628.617161 7.9708 BFGS: 110 15:59:32 -629.329824 8.2677 BFGS: 111 15:59:32 -630.106293 8.5828 BFGS: 112 15:59:32 -630.965786 8.9364 BFGS: 113 15:59:32 -631.927229 9.3239 BFGS: 114 15:59:32 -633.018085 9.7498 BFGS: 115 15:59:32 -634.269130 10.2169 BFGS: 116 15:59:32 -635.715121 10.7260 BFGS: 117 15:59:33 -637.397527 11.2746 BFGS: 118 15:59:33 -639.366899 11.8699 BFGS: 119 15:59:33 -641.682928 12.4842 BFGS: 120 15:59:33 -644.422402 13.1297 BFGS: 121 15:59:33 -647.662756 13.7830 BFGS: 122 15:59:33 -651.502761 14.4304 BFGS: 123 15:59:33 -656.021523 15.0435 BFGS: 124 15:59:33 -661.254567 15.5781 BFGS: 125 15:59:33 -667.115578 15.9938 BFGS: 126 15:59:33 -672.863007 16.2424 BFGS: 127 15:59:33 -678.076087 16.2764 BFGS: 128 15:59:33 -682.797928 16.1469 BFGS: 129 15:59:33 -686.952046 15.9257 BFGS: 130 15:59:34 -690.532933 15.6717 BFGS: 131 15:59:34 -693.630150 15.4355 BFGS: 132 15:59:34 -696.331403 15.2180 BFGS: 133 15:59:34 -698.728730 15.0252 BFGS: 134 15:59:34 -700.891117 14.8532 BFGS: 135 15:59:34 -702.874108 14.6978 BFGS: 136 15:59:34 -704.719388 14.5568 BFGS: 137 15:59:34 -706.457560 14.4252 BFGS: 138 15:59:34 -708.110252 14.3013 BFGS: 139 15:59:34 -709.693552 14.1871 BFGS: 140 15:59:34 -711.216636 14.0755 BFGS: 141 15:59:34 -712.693791 13.9674 BFGS: 142 15:59:34 -714.130131 13.8628 BFGS: 143 15:59:34 -715.530512 13.7610 BFGS: 144 15:59:34 -716.899224 13.6618 BFGS: 145 15:59:34 -718.239558 13.5713 BFGS: 146 15:59:34 -719.549147 13.4787 BFGS: 147 15:59:35 -720.836703 13.3921 BFGS: 148 15:59:35 -722.102674 13.3055 BFGS: 149 15:59:35 -723.347246 13.2190 BFGS: 150 15:59:35 -724.572860 13.1347 BFGS: 151 15:59:35 -725.780868 13.0627 BFGS: 152 15:59:35 -726.971813 12.9839 BFGS: 153 15:59:35 -728.146545 12.9126 BFGS: 154 15:59:35 -729.305834 12.8386 BFGS: 155 15:59:35 -730.450144 12.7681 BFGS: 156 15:59:35 -731.579523 12.7008 BFGS: 157 15:59:35 -732.694743 12.6370 BFGS: 158 15:59:35 -733.796200 12.5767 BFGS: 159 15:59:35 -734.884824 12.5236 BFGS: 160 15:59:35 -735.960553 12.4699 BFGS: 161 15:59:36 -737.026859 12.4254 BFGS: 162 15:59:36 -738.083312 12.3828 BFGS: 163 15:59:36 -739.110757 12.3616 BFGS: 164 15:59:36 -740.108889 12.3583 BFGS: 165 15:59:36 -741.093446 12.3719 BFGS: 166 15:59:36 -742.078989 12.3951 BFGS: 167 15:59:36 -743.081420 12.4253 BFGS: 168 15:59:36 -744.112089 12.4582 BFGS: 169 15:59:36 -745.180911 12.4990 BFGS: 170 15:59:37 -746.300180 12.5389 BFGS: 171 15:59:37 -747.472191 12.5835 BFGS: 172 15:59:37 -748.699456 12.6267 BFGS: 173 15:59:37 -749.990443 12.6678 BFGS: 174 15:59:37 -751.345289 12.7132 BFGS: 175 15:59:37 -752.768181 12.7679 BFGS: 176 15:59:37 -754.258698 12.8230 BFGS: 177 15:59:38 -755.811894 12.8778 BFGS: 178 15:59:38 -757.426504 12.9444 BFGS: 179 15:59:38 -759.093819 13.0099 BFGS: 180 15:59:38 -760.803276 13.0786 BFGS: 181 15:59:38 -762.549594 13.1528 BFGS: 182 15:59:38 -764.321191 13.2272 BFGS: 183 15:59:38 -766.108589 13.2989 BFGS: 184 15:59:38 -767.894261 13.3757 BFGS: 185 15:59:38 -769.745670 13.4702 BFGS: 186 15:59:38 -771.465345 13.4530 BFGS: 187 15:59:38 -773.109304 13.2364 BFGS: 188 15:59:39 -774.783486 13.1390 BFGS: 189 15:59:39 -776.436583 13.0555 BFGS: 190 15:59:39 -778.048276 12.9616 BFGS: 191 15:59:39 -779.615055 12.8577 BFGS: 192 15:59:39 -781.130634 12.7499 BFGS: 193 15:59:39 -782.591775 12.6465 BFGS: 194 15:59:39 -783.998321 12.5458 BFGS: 195 15:59:39 -785.350814 12.4528 BFGS: 196 15:59:39 -786.651212 12.3677 BFGS: 197 15:59:39 -787.901909 12.2933 BFGS: 198 15:59:39 -789.106076 12.2339 BFGS: 199 15:59:39 -790.267763 12.1845 BFGS: 200 15:59:39 -791.390064 12.1557 BFGS: 201 15:59:39 -792.474710 12.1348 BFGS: 202 15:59:39 -793.532399 12.1342 BFGS: 203 15:59:39 -794.569786 12.1391 BFGS: 204 15:59:39 -795.598038 12.1589 BFGS: 205 15:59:40 -796.621638 12.1900 BFGS: 206 15:59:40 -797.641449 12.2431 BFGS: 207 15:59:40 -798.661917 12.3183 BFGS: 208 15:59:40 -799.687804 12.4219 BFGS: 209 15:59:40 -800.724145 12.5582 BFGS: 210 15:59:40 -801.778291 12.7358 BFGS: 211 15:59:40 -802.860630 12.9579 BFGS: 212 15:59:40 -803.978016 13.2037 BFGS: 213 15:59:40 -805.138368 13.4970 BFGS: 214 15:59:40 -806.354551 13.8278 BFGS: 215 15:59:40 -807.638355 14.2061 BFGS: 216 15:59:40 -809.001399 14.6223 BFGS: 217 15:59:40 -810.459280 15.0821 BFGS: 218 15:59:41 -812.027409 15.5887 BFGS: 219 15:59:41 -813.724850 16.1590 BFGS: 220 15:59:41 -815.573249 16.7587 BFGS: 221 15:59:41 -817.594789 17.4143 BFGS: 222 15:59:42 -819.813891 18.1047 BFGS: 223 15:59:42 -822.261060 18.8372 BFGS: 224 15:59:42 -824.969305 19.6143 BFGS: 225 15:59:42 -827.972092 20.4191 BFGS: 226 15:59:42 -831.306962 21.2428 BFGS: 227 15:59:42 -835.010820 22.0936 BFGS: 228 15:59:42 -839.113300 22.9477 BFGS: 229 15:59:43 -843.640755 23.7998 BFGS: 230 15:59:43 -848.591899 24.6334 BFGS: 231 15:59:43 -853.954710 25.4290 BFGS: 232 15:59:44 -859.687893 26.1895 BFGS: 233 15:59:44 -865.715902 26.8735 BFGS: 234 15:59:44 -871.945669 27.4775 BFGS: 235 15:59:44 -878.257783 27.9886 BFGS: 236 15:59:44 -884.540743 28.4139 BFGS: 237 15:59:44 -890.659161 28.7399 BFGS: 238 15:59:44 -896.542865 28.9792 BFGS: 239 15:59:45 -902.218832 29.1457 BFGS: 240 15:59:45 -909.214334 29.4919 BFGS: 241 15:59:45 -914.472170 29.5085 BFGS: 242 15:59:45 -919.463763 29.4792 BFGS: 243 15:59:45 -924.261158 29.4343 BFGS: 244 15:59:45 -928.895351 29.3393 BFGS: 245 15:59:45 -933.374145 29.2316 BFGS: 246 15:59:45 -937.712518 29.1006 BFGS: 247 15:59:45 -941.922419 28.9463 BFGS: 248 15:59:45 -946.013300 28.7779 BFGS: 249 15:59:45 -949.991793 28.6039 BFGS: 250 15:59:46 -953.858452 28.4184 BFGS: 251 15:59:46 -957.626781 28.2250 BFGS: 252 15:59:46 -961.300417 28.0147 BFGS: 253 15:59:46 -964.888850 27.8023 BFGS: 254 15:59:46 -968.393859 27.5826 BFGS: 255 15:59:46 -971.825889 27.3579 BFGS: 256 15:59:46 -975.187182 27.1344 BFGS: 257 15:59:46 -978.479414 26.8787 BFGS: 258 15:59:47 -981.716820 26.6158 BFGS: 259 15:59:47 -984.898260 26.3444 BFGS: 260 15:59:47 -988.028572 26.0543 BFGS: 261 15:59:47 -991.118549 25.7617 BFGS: 262 15:59:47 -994.156157 25.4641 BFGS: 263 15:59:47 -997.146881 25.1499 BFGS: 264 15:59:47 -1000.094814 24.8234 BFGS: 265 15:59:47 -1003.001614 24.4872 BFGS: 266 15:59:48 -1005.868749 24.1285 BFGS: 267 15:59:48 -1008.707427 23.7675 BFGS: 268 15:59:48 -1011.506265 23.4045 BFGS: 269 15:59:48 -1014.269970 23.0147 BFGS: 270 15:59:48 -1016.999580 22.6088 BFGS: 271 15:59:49 -1019.697887 22.1940 BFGS: 272 15:59:49 -1022.363739 21.7549 BFGS: 273 15:59:49 -1024.995130 21.3037 BFGS: 274 15:59:49 -1027.592745 20.8325 BFGS: 275 15:59:49 -1030.155459 20.3346 BFGS: 276 15:59:49 -1032.678948 19.8115 BFGS: 277 15:59:50 -1035.163609 19.2680 BFGS: 278 15:59:50 -1037.603481 18.7073 BFGS: 279 15:59:50 -1039.995339 18.1313 BFGS: 280 15:59:50 -1042.337027 17.5176 BFGS: 281 15:59:50 -1044.620663 16.8946 BFGS: 282 15:59:50 -1046.845396 16.2306 BFGS: 283 15:59:50 -1049.001609 15.5460 BFGS: 284 15:59:51 -1051.084645 14.8629 BFGS: 285 15:59:51 -1053.085741 14.1555 BFGS: 286 15:59:51 -1055.006830 13.6578 BFGS: 287 15:59:51 -1056.839535 13.5054 BFGS: 288 15:59:51 -1058.581497 13.3397 BFGS: 289 15:59:51 -1060.228555 13.1452 BFGS: 290 15:59:51 -1061.784898 12.9225 BFGS: 291 15:59:51 -1063.242889 12.6812 BFGS: 292 15:59:51 -1064.607874 12.4178 BFGS: 293 15:59:51 -1065.875221 12.1233 BFGS: 294 15:59:51 -1067.049433 11.8054 BFGS: 295 15:59:51 -1068.132279 11.4622 BFGS: 296 15:59:51 -1069.130821 11.0943 BFGS: 297 15:59:51 -1070.046694 10.7000 BFGS: 298 15:59:51 -1070.888965 10.2860 BFGS: 299 15:59:52 -1071.661701 9.8483 BFGS: 300 15:59:52 -1072.374407 9.3956 BFGS: 301 15:59:52 -1073.030708 8.9266 BFGS: 302 15:59:52 -1073.639273 8.4490 BFGS: 303 15:59:52 -1074.206142 7.9593 BFGS: 304 15:59:52 -1074.738180 7.4643 BFGS: 305 15:59:52 -1075.239219 6.9608 BFGS: 306 15:59:52 -1075.716102 6.4625 BFGS: 307 15:59:52 -1076.171638 5.9585 BFGS: 308 15:59:52 -1076.612508 5.5013 BFGS: 309 15:59:52 -1077.039064 5.7160 BFGS: 310 15:59:52 -1077.456699 5.8989 BFGS: 311 15:59:52 -1077.864680 6.0556 BFGS: 312 15:59:52 -1078.268844 6.1750 BFGS: 313 15:59:52 -1078.666613 6.2653 BFGS: 314 15:59:53 -1079.064842 6.3078 BFGS: 315 15:59:53 -1079.457553 6.3155 BFGS: 316 15:59:53 -1079.853338 6.2904 BFGS: 317 15:59:53 -1080.244834 6.2303 BFGS: 318 15:59:53 -1080.643154 6.1275 BFGS: 319 15:59:53 -1081.037637 5.9910 BFGS: 320 15:59:53 -1081.441076 5.9640 BFGS: 321 15:59:53 -1081.841398 6.0577 BFGS: 322 15:59:53 -1082.250921 6.1288 BFGS: 323 15:59:53 -1082.657774 6.0839 BFGS: 324 15:59:53 -1083.055126 5.9925 BFGS: 325 15:59:53 -1083.429452 5.7754 BFGS: 326 15:59:53 -1083.780682 5.4987 BFGS: 327 15:59:53 -1084.107720 5.0961 BFGS: 328 15:59:53 -1084.408099 4.6220 BFGS: 329 15:59:54 -1084.678422 4.0187 BFGS: 330 15:59:54 -1084.913848 3.3287 BFGS: 331 15:59:54 -1085.108359 2.4860 BFGS: 332 15:59:54 -1085.252223 1.5089 BFGS: 333 15:59:54 -1085.326584 0.9789 BFGS: 334 15:59:54 -1085.346255 0.7787 BFGS: 335 15:59:54 -1085.377192 0.8913 BFGS: 336 15:59:54 -1085.385350 0.8757 BFGS: 337 15:59:54 -1085.391546 0.7870 BFGS: 338 15:59:54 -1085.398480 0.6651 BFGS: 339 15:59:54 -1085.408525 0.8215 BFGS: 340 15:59:54 -1085.415777 0.8443 BFGS: 341 15:59:54 -1085.421897 0.7450 BFGS: 342 15:59:54 -1085.428124 0.5435 BFGS: 343 15:59:54 -1085.434658 0.2732 BFGS: 344 15:59:55 -1085.438955 0.1952 BFGS: 345 15:59:55 -1085.440619 0.1242 BFGS: 346 15:59:55 -1085.441139 0.0934 BFGS: 347 15:59:55 -1085.441385 0.0979 BFGS: 348 15:59:55 -1085.441501 0.1038 BFGS: 349 15:59:55 -1085.441548 0.1073 BFGS: 350 15:59:55 -1085.441579 0.1107 BFGS: 351 15:59:55 -1085.441606 0.1147 BFGS: 352 15:59:55 -1085.441628 0.1181 BFGS: 353 15:59:55 -1085.441640 0.1192 BFGS: 354 15:59:55 -1085.441645 0.1184 BFGS: 355 15:59:55 -1085.441648 0.1172 BFGS: 356 15:59:55 -1085.441650 0.1163 BFGS: 357 15:59:55 -1085.441650 0.1155 BFGS: 358 15:59:55 -1085.441651 0.1155 BFGS: 359 15:59:56 -1085.441652 0.1162 BFGS: 360 15:59:56 -1085.441652 0.1175 BFGS: 361 15:59:56 -1085.441653 0.1189 BFGS: 362 15:59:56 -1085.441653 0.1198 BFGS: 363 15:59:56 -1085.441653 0.1204 BFGS: 364 15:59:56 -1085.441653 0.1207 BFGS: 365 15:59:56 -1085.441653 0.1209 BFGS: 366 15:59:56 -1085.441653 0.1209 BFGS: 367 15:59:56 -1085.441653 0.1209 BFGS: 368 15:59:56 -1085.441653 0.1209 BFGS: 369 15:59:56 -1085.441653 0.1208 BFGS: 370 15:59:56 -1085.441653 0.1208 BFGS: 371 15:59:56 -1085.441653 0.1207 BFGS: 372 15:59:56 -1085.441653 0.1206 BFGS: 373 15:59:56 -1085.441653 0.1203 BFGS: 374 15:59:57 -1085.441653 0.1199 BFGS: 375 15:59:57 -1085.441654 0.1192 BFGS: 376 15:59:57 -1085.441656 0.1180 BFGS: 377 15:59:57 -1085.441662 0.1156 BFGS: 378 15:59:57 -1085.441676 0.1108 BFGS: 379 15:59:57 -1085.441711 0.1013 BFGS: 380 15:59:57 -1085.441792 0.0823 BFGS: 381 15:59:57 -1085.441950 0.0770 BFGS: 382 15:59:57 -1085.442162 0.0572 BFGS: 383 15:59:57 -1085.442305 0.0228 BFGS: 384 15:59:57 -1085.442342 0.0072 BFGS: 385 15:59:57 -1085.442345 0.0012 BFGS: 386 15:59:57 -1085.442345 0.0001 BFGS: 387 15:59:58 -1085.442345 0.0000 BFGS: 388 15:59:58 -1085.442345 0.0000 BFGS: 389 15:59:58 -1085.442345 0.0000 BFGS: 390 15:59:58 -1085.442345 0.0000 BFGS: 391 15:59:58 -1085.442345 0.0000 BFGS: 392 15:59:58 -1085.442345 0.0000 BFGS: 393 15:59:58 -1085.442345 0.0000 Minimization converged after 393 steps. Maximum force component: 9.949322651372928e-09 eV/Angstrom Maximum stress component: 1.3136242789380508e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.77268377e-01] [6.66666667e-01 3.33333333e-01 3.10601711e-01] [3.33333333e-01 6.66666667e-01 6.43935044e-01] [4.71574273e-17 3.45216328e-17 5.42392620e-01] [6.66666667e-01 3.33333333e-01 8.75725953e-01] [3.33333333e-01 6.66666667e-01 2.09059286e-01] [9.02681260e-17 6.60808545e-17 2.00604234e-01] [6.66666667e-01 3.33333333e-01 5.33937567e-01] [3.33333333e-01 6.66666667e-01 8.67270901e-01] [2.02231951e-17 1.48044063e-17 7.92616680e-01] [6.66666667e-01 3.33333333e-01 1.25950013e-01] [3.33333333e-01 6.66666667e-01 4.59283346e-01] [1.01051787e-16 7.39750425e-17 8.86373461e-02] [6.66666667e-01 3.33333333e-01 4.21970679e-01] [3.33333333e-01 6.66666667e-01 7.55304013e-01] [6.87166263e-17 5.03040618e-17 3.84063319e-01] [6.66666667e-01 3.33333333e-01 7.17396652e-01] [3.33333333e-01 6.66666667e-01 5.07299853e-02] [3.63734921e-17 2.66272443e-17 6.79934410e-01] [6.66666667e-01 3.33333333e-01 1.32677434e-02] [3.33333333e-01 6.66666667e-01 3.46601077e-01] [1.13174821e-16 8.28497188e-17 3.16070330e-02] [6.66666667e-01 3.33333333e-01 3.64940366e-01] [3.33333333e-01 6.66666667e-01 6.98273700e-01] [4.31143780e-17 3.15619152e-17 6.25148074e-01] [6.66666667e-01 3.33333333e-01 9.58481408e-01] [3.33333333e-01 6.66666667e-01 2.91814741e-01] [8.62243829e-17 6.31206291e-17 2.53672580e-01] [6.66666667e-01 3.33333333e-01 5.87005913e-01] [3.33333333e-01 6.66666667e-01 9.20339247e-01] [1.61703595e-17 1.18375247e-17 8.50803908e-01] [6.66666667e-01 3.33333333e-01 1.84137242e-01] [3.33333333e-01 6.66666667e-01 5.17470575e-01] [9.70120065e-17 7.10177177e-17 1.45620483e-01] [6.66666667e-01 3.33333333e-01 4.78953816e-01] [3.33333333e-01 6.66666667e-01 8.12287150e-01] [6.46728085e-17 4.73437817e-17 4.40938695e-01] [6.66666667e-01 3.33333333e-01 7.74272028e-01] [3.33333333e-01 6.66666667e-01 1.07605362e-01] [3.23322004e-17 2.36688134e-17 7.36474008e-01] [6.66666667e-01 3.33333333e-01 6.98073416e-02] [3.33333333e-01 6.66666667e-01 4.03140675e-01]] cellpar = Cell([[2.934893905367312, 7.852191068363789e-19, 8.74302348363164e-17], [-1.467446952683656, 2.541692679460221, 1.2978179276505474e-14], [2.1019147543969827e-15, 2.669085190286258e-13, 32.74055451449009]]) forces = [[-1.57561667e-26 -2.00077339e-24 -2.45426525e-10] [-1.57561667e-26 -2.00077339e-24 -2.45426525e-10] [-1.57397029e-26 -2.00078765e-24 -2.45426525e-10] [ 5.96530080e-27 7.57494850e-25 9.29187330e-11] [ 5.96530080e-27 7.57494850e-25 9.29187330e-11] [ 5.96530080e-27 7.57494850e-25 9.29187330e-11] [-2.72034390e-25 -3.45481208e-23 -4.23786685e-09] [-2.72034390e-25 -3.45480922e-23 -4.23786685e-09] [-2.72030274e-25 -3.45481208e-23 -4.23786685e-09] [-3.29783811e-25 -4.18771067e-23 -5.13688998e-09] [-3.29783811e-25 -4.18771067e-23 -5.13688998e-09] [-3.29783811e-25 -4.18771067e-23 -5.13688998e-09] [ 1.07664893e-25 1.36842671e-23 1.67858496e-09] [ 1.07697820e-25 1.36842671e-23 1.67858496e-09] [ 1.07664893e-25 1.36842671e-23 1.67858496e-09] [-2.51431329e-25 -3.19276334e-23 -3.91642959e-09] [-2.51431329e-25 -3.19276334e-23 -3.91642959e-09] [-2.51431329e-25 -3.19276334e-23 -3.91642959e-09] [ 9.62918677e-26 1.22317179e-23 1.50040681e-09] [ 9.62918677e-26 1.22317179e-23 1.50040681e-09] [ 9.62918677e-26 1.22316894e-23 1.50040681e-09] [-5.40383409e-26 -6.86197835e-24 -8.41730257e-10] [-5.40383409e-26 -6.86197835e-24 -8.41730257e-10] [-5.40383409e-26 -6.86197835e-24 -8.41730257e-10] [-1.48241419e-25 -1.88242162e-23 -2.30908806e-09] [-1.48241419e-25 -1.88242162e-23 -2.30908806e-09] [-1.48241419e-25 -1.88242162e-23 -2.30908806e-09] [ 1.22475253e-25 1.55502188e-23 1.90748396e-09] [ 1.22475253e-25 1.55502188e-23 1.90748396e-09] [ 1.22471137e-25 1.55502330e-23 1.90748396e-09] [ 2.32451637e-25 2.95196161e-23 3.62104815e-09] [ 2.32468101e-25 2.95196161e-23 3.62104815e-09] [ 2.32435173e-25 2.95196161e-23 3.62104815e-09] [-3.63485926e-25 -4.61609580e-23 -5.66236514e-09] [-3.63452998e-25 -4.61609580e-23 -5.66236514e-09] [-3.63485926e-25 -4.61609580e-23 -5.66236514e-09] [ 6.38737749e-25 8.11091630e-23 9.94932265e-09] [ 6.38737749e-25 8.11091630e-23 9.94932265e-09] [ 6.38737749e-25 8.11091630e-23 9.94932265e-09] [ 2.31119238e-25 2.93483327e-23 3.60003753e-09] [ 2.31119238e-25 2.93483327e-23 3.60003753e-09] [ 2.31119238e-25 2.93483327e-23 3.60003753e-09]] stress = [ 1.31362428e-10 1.31362428e-10 -9.65212176e-11 -4.93211902e-25 -1.49623212e-25 2.24517114e-26] energy per atom = -25.84386535896721 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0