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 10:39:12 -565.698351 12.083250 BFGS: 1 10:39:13 -567.445516 11.852067 BFGS: 2 10:39:13 -569.192658 11.774271 BFGS: 3 10:39:13 -570.906398 11.610614 BFGS: 4 10:39:14 -572.606742 11.490403 BFGS: 5 10:39:14 -574.278573 11.328509 BFGS: 6 10:39:14 -575.933050 11.193178 BFGS: 7 10:39:14 -577.559040 11.023832 BFGS: 8 10:39:14 -579.165974 10.891981 BFGS: 9 10:39:14 -580.740452 10.728553 BFGS: 10 10:39:14 -582.290078 10.561383 BFGS: 11 10:39:15 -583.813179 10.384816 BFGS: 12 10:39:15 -585.307897 10.200853 BFGS: 13 10:39:15 -586.775246 10.016256 BFGS: 14 10:39:15 -588.212540 9.821064 BFGS: 15 10:39:16 -589.619814 9.620523 BFGS: 16 10:39:16 -590.996943 9.419840 BFGS: 17 10:39:16 -592.340332 9.199932 BFGS: 18 10:39:16 -593.653121 8.993453 BFGS: 19 10:39:16 -594.928840 8.755939 BFGS: 20 10:39:16 -596.171907 8.532275 BFGS: 21 10:39:17 -597.381200 8.303461 BFGS: 22 10:39:17 -598.550135 8.039432 BFGS: 23 10:39:17 -599.685427 7.815661 BFGS: 24 10:39:17 -600.776694 7.527616 BFGS: 25 10:39:17 -601.832048 7.283242 BFGS: 26 10:39:18 -602.846713 7.019156 BFGS: 27 10:39:18 -603.816792 6.709431 BFGS: 28 10:39:18 -604.748471 6.460162 BFGS: 29 10:39:18 -605.631456 6.134625 BFGS: 30 10:39:18 -606.478262 5.894069 BFGS: 31 10:39:18 -607.284650 5.577074 BFGS: 32 10:39:19 -608.044003 5.267503 BFGS: 33 10:39:19 -608.753419 4.941891 BFGS: 34 10:39:19 -609.413295 4.604567 BFGS: 35 10:39:19 -610.027167 4.275076 BFGS: 36 10:39:20 -610.587508 3.931562 BFGS: 37 10:39:20 -611.096114 3.579594 BFGS: 38 10:39:20 -611.551096 3.223231 BFGS: 39 10:39:20 -611.951649 2.850910 BFGS: 40 10:39:21 -612.297875 2.485849 BFGS: 41 10:39:21 -612.588467 2.109283 BFGS: 42 10:39:21 -612.823593 1.714598 BFGS: 43 10:39:21 -613.003500 1.384757 BFGS: 44 10:39:22 -613.127666 0.882735 BFGS: 45 10:39:22 -613.200473 0.728180 BFGS: 46 10:39:22 -613.223642 0.358814 BFGS: 47 10:39:22 -613.225873 0.393571 BFGS: 48 10:39:22 -613.229143 0.281777 BFGS: 49 10:39:23 -613.232090 0.243179 BFGS: 50 10:39:23 -613.245985 0.534718 BFGS: 51 10:39:23 -613.268576 0.980018 BFGS: 52 10:39:23 -613.286149 1.584522 BFGS: 53 10:39:23 -613.353721 1.033722 BFGS: 54 10:39:24 -613.376372 1.005185 BFGS: 55 10:39:24 -613.399475 0.915993 BFGS: 56 10:39:24 -613.443745 0.853824 BFGS: 57 10:39:24 -613.488175 0.792112 BFGS: 58 10:39:25 -613.533465 0.898082 BFGS: 59 10:39:25 -613.581196 1.054492 BFGS: 60 10:39:25 -613.632993 1.247632 BFGS: 61 10:39:25 -613.690671 1.464516 BFGS: 62 10:39:25 -613.756013 1.655636 BFGS: 63 10:39:26 -613.830584 1.819240 BFGS: 64 10:39:26 -613.915572 1.954036 BFGS: 65 10:39:26 -614.011753 2.061597 BFGS: 66 10:39:26 -614.119530 2.144121 BFGS: 67 10:39:26 -614.239026 2.204369 BFGS: 68 10:39:26 -614.370163 2.245336 BFGS: 69 10:39:27 -614.512739 2.269560 BFGS: 70 10:39:27 -614.666480 2.279739 BFGS: 71 10:39:27 -614.831078 2.277876 BFGS: 72 10:39:27 -615.006218 2.266121 BFGS: 73 10:39:27 -615.191593 2.245991 BFGS: 74 10:39:27 -615.387167 2.208574 BFGS: 75 10:39:28 -615.592192 2.183350 BFGS: 76 10:39:28 -615.806884 2.138920 BFGS: 77 10:39:28 -616.030751 2.099977 BFGS: 78 10:39:28 -616.264030 2.234875 BFGS: 79 10:39:28 -616.506234 2.382046 BFGS: 80 10:39:29 -616.757314 2.537330 BFGS: 81 10:39:29 -617.016657 2.686512 BFGS: 82 10:39:29 -617.285100 2.839510 BFGS: 83 10:39:29 -617.562042 2.993761 BFGS: 84 10:39:29 -617.847558 3.149630 BFGS: 85 10:39:29 -618.141596 3.306722 BFGS: 86 10:39:29 -618.444197 3.465135 BFGS: 87 10:39:30 -618.755393 3.624761 BFGS: 88 10:39:30 -619.075573 3.798025 BFGS: 89 10:39:30 -619.405990 3.973614 BFGS: 90 10:39:30 -619.750487 4.141930 BFGS: 91 10:39:30 -620.100516 4.307987 BFGS: 92 10:39:30 -620.459945 4.476387 BFGS: 93 10:39:30 -620.828695 4.646042 BFGS: 94 10:39:30 -621.207205 4.817526 BFGS: 95 10:39:30 -621.595784 4.991011 BFGS: 96 10:39:31 -621.994841 5.166790 BFGS: 97 10:39:31 -622.404851 5.345187 BFGS: 98 10:39:31 -622.826383 5.526576 BFGS: 99 10:39:31 -623.260120 5.711399 BFGS: 100 10:39:31 -623.706918 5.899408 BFGS: 101 10:39:32 -624.168874 6.093725 BFGS: 102 10:39:32 -624.645412 6.291693 BFGS: 103 10:39:32 -625.139874 6.496840 BFGS: 104 10:39:32 -625.653185 6.709651 BFGS: 105 10:39:33 -626.187002 6.943952 BFGS: 106 10:39:33 -626.745331 7.178445 BFGS: 107 10:39:33 -627.332967 7.422910 BFGS: 108 10:39:33 -627.954626 7.687813 BFGS: 109 10:39:33 -628.617161 7.970804 BFGS: 110 10:39:34 -629.329824 8.267678 BFGS: 111 10:39:34 -630.106293 8.582793 BFGS: 112 10:39:34 -630.965786 8.936390 BFGS: 113 10:39:34 -631.927229 9.323899 BFGS: 114 10:39:35 -633.018085 9.749789 BFGS: 115 10:39:35 -634.269130 10.216928 BFGS: 116 10:39:35 -635.715121 10.725971 BFGS: 117 10:39:36 -637.397527 11.274649 BFGS: 118 10:39:36 -639.366899 11.869919 BFGS: 119 10:39:36 -641.682928 12.484200 BFGS: 120 10:39:36 -644.422402 13.129651 BFGS: 121 10:39:37 -647.662756 13.783045 BFGS: 122 10:39:37 -651.502761 14.430391 BFGS: 123 10:39:37 -656.021523 15.043465 BFGS: 124 10:39:37 -661.254567 15.578076 BFGS: 125 10:39:38 -667.115578 15.993838 BFGS: 126 10:39:38 -672.863007 16.242420 BFGS: 127 10:39:38 -678.076087 16.276446 BFGS: 128 10:39:38 -682.797928 16.146856 BFGS: 129 10:39:39 -686.952046 15.925735 BFGS: 130 10:39:39 -690.532933 15.671663 BFGS: 131 10:39:39 -693.630150 15.435508 BFGS: 132 10:39:39 -696.331403 15.217982 BFGS: 133 10:39:39 -698.728730 15.025211 BFGS: 134 10:39:39 -700.891117 14.853220 BFGS: 135 10:39:39 -702.874108 14.697837 BFGS: 136 10:39:39 -704.719388 14.556782 BFGS: 137 10:39:40 -706.457560 14.425161 BFGS: 138 10:39:40 -708.110252 14.301276 BFGS: 139 10:39:40 -709.693552 14.187053 BFGS: 140 10:39:40 -711.216636 14.075535 BFGS: 141 10:39:40 -712.693791 13.967412 BFGS: 142 10:39:40 -714.130131 13.862771 BFGS: 143 10:39:41 -715.530512 13.760972 BFGS: 144 10:39:41 -716.899224 13.661804 BFGS: 145 10:39:41 -718.239558 13.571307 BFGS: 146 10:39:42 -719.549147 13.478687 BFGS: 147 10:39:42 -720.836703 13.392091 BFGS: 148 10:39:42 -722.102674 13.305457 BFGS: 149 10:39:42 -723.347246 13.219042 BFGS: 150 10:39:43 -724.572860 13.134712 BFGS: 151 10:39:43 -725.780868 13.062713 BFGS: 152 10:39:43 -726.971813 12.983892 BFGS: 153 10:39:44 -728.146545 12.912600 BFGS: 154 10:39:44 -729.305834 12.838604 BFGS: 155 10:39:44 -730.450144 12.768108 BFGS: 156 10:39:44 -731.579523 12.700758 BFGS: 157 10:39:45 -732.694743 12.636982 BFGS: 158 10:39:45 -733.796200 12.576674 BFGS: 159 10:39:45 -734.884824 12.523576 BFGS: 160 10:39:45 -735.960553 12.469887 BFGS: 161 10:39:45 -737.026859 12.425374 BFGS: 162 10:39:45 -738.083312 12.382775 BFGS: 163 10:39:46 -739.110757 12.361556 BFGS: 164 10:39:46 -740.108889 12.358335 BFGS: 165 10:39:46 -741.093446 12.371893 BFGS: 166 10:39:46 -742.078989 12.395131 BFGS: 167 10:39:46 -743.081420 12.425333 BFGS: 168 10:39:46 -744.112089 12.458238 BFGS: 169 10:39:47 -745.180911 12.499029 BFGS: 170 10:39:47 -746.300180 12.538887 BFGS: 171 10:39:47 -747.472191 12.583508 BFGS: 172 10:39:47 -748.699456 12.626676 BFGS: 173 10:39:47 -749.990443 12.667829 BFGS: 174 10:39:47 -751.345289 12.713151 BFGS: 175 10:39:47 -752.768181 12.767864 BFGS: 176 10:39:47 -754.258698 12.822974 BFGS: 177 10:39:48 -755.811894 12.877757 BFGS: 178 10:39:48 -757.426504 12.944387 BFGS: 179 10:39:48 -759.093819 13.009877 BFGS: 180 10:39:48 -760.803276 13.078637 BFGS: 181 10:39:48 -762.549594 13.152817 BFGS: 182 10:39:48 -764.321191 13.227173 BFGS: 183 10:39:48 -766.108589 13.298870 BFGS: 184 10:39:48 -767.894261 13.375661 BFGS: 185 10:39:48 -769.745670 13.470187 BFGS: 186 10:39:48 -771.465345 13.453002 BFGS: 187 10:39:48 -773.109304 13.236357 BFGS: 188 10:39:48 -774.783486 13.139011 BFGS: 189 10:39:48 -776.436583 13.055500 BFGS: 190 10:39:48 -778.048276 12.961561 BFGS: 191 10:39:49 -779.615055 12.857741 BFGS: 192 10:39:49 -781.130634 12.749941 BFGS: 193 10:39:49 -782.591775 12.646458 BFGS: 194 10:39:49 -783.998321 12.545845 BFGS: 195 10:39:49 -785.350814 12.452831 BFGS: 196 10:39:49 -786.651212 12.367693 BFGS: 197 10:39:49 -787.901909 12.293303 BFGS: 198 10:39:49 -789.106076 12.233920 BFGS: 199 10:39:49 -790.267763 12.184514 BFGS: 200 10:39:49 -791.390064 12.155707 BFGS: 201 10:39:49 -792.474710 12.134797 BFGS: 202 10:39:49 -793.532399 12.134174 BFGS: 203 10:39:49 -794.569786 12.139149 BFGS: 204 10:39:49 -795.598038 12.158918 BFGS: 205 10:39:49 -796.621638 12.190016 BFGS: 206 10:39:49 -797.641449 12.243078 BFGS: 207 10:39:50 -798.661917 12.318259 BFGS: 208 10:39:50 -799.687804 12.421898 BFGS: 209 10:39:50 -800.724145 12.558246 BFGS: 210 10:39:50 -801.778291 12.735813 BFGS: 211 10:39:50 -802.860630 12.957871 BFGS: 212 10:39:50 -803.978016 13.203654 BFGS: 213 10:39:50 -805.138368 13.496985 BFGS: 214 10:39:50 -806.354551 13.827816 BFGS: 215 10:39:50 -807.638355 14.206143 BFGS: 216 10:39:50 -809.001399 14.622323 BFGS: 217 10:39:50 -810.459280 15.082134 BFGS: 218 10:39:50 -812.027409 15.588712 BFGS: 219 10:39:50 -813.724850 16.158989 BFGS: 220 10:39:50 -815.573249 16.758651 BFGS: 221 10:39:50 -817.594789 17.414349 BFGS: 222 10:39:50 -819.813891 18.104685 BFGS: 223 10:39:51 -822.261060 18.837244 BFGS: 224 10:39:51 -824.969305 19.614348 BFGS: 225 10:39:51 -827.972092 20.419147 BFGS: 226 10:39:51 -831.306962 21.242766 BFGS: 227 10:39:51 -835.010820 22.093566 BFGS: 228 10:39:51 -839.113300 22.947705 BFGS: 229 10:39:51 -843.640755 23.799778 BFGS: 230 10:39:51 -848.591899 24.633426 BFGS: 231 10:39:51 -853.954710 25.428984 BFGS: 232 10:39:51 -859.687893 26.189534 BFGS: 233 10:39:51 -865.715902 26.873457 BFGS: 234 10:39:51 -871.945669 27.477488 BFGS: 235 10:39:51 -878.257783 27.988603 BFGS: 236 10:39:51 -884.540743 28.413867 BFGS: 237 10:39:51 -890.659161 28.739903 BFGS: 238 10:39:51 -896.542865 28.979233 BFGS: 239 10:39:52 -902.218832 29.145728 BFGS: 240 10:39:52 -909.214334 29.491946 BFGS: 241 10:39:52 -914.472170 29.508507 BFGS: 242 10:39:52 -919.463763 29.479176 BFGS: 243 10:39:52 -924.261158 29.434292 BFGS: 244 10:39:52 -928.895351 29.339270 BFGS: 245 10:39:52 -933.374145 29.231566 BFGS: 246 10:39:52 -937.712518 29.100566 BFGS: 247 10:39:52 -941.922419 28.946269 BFGS: 248 10:39:52 -946.013300 28.777867 BFGS: 249 10:39:52 -949.991793 28.603882 BFGS: 250 10:39:52 -953.858452 28.418429 BFGS: 251 10:39:52 -957.626781 28.225032 BFGS: 252 10:39:52 -961.300417 28.014684 BFGS: 253 10:39:52 -964.888850 27.802263 BFGS: 254 10:39:52 -968.393859 27.582607 BFGS: 255 10:39:53 -971.825889 27.357867 BFGS: 256 10:39:53 -975.187182 27.134385 BFGS: 257 10:39:53 -978.479414 26.878660 BFGS: 258 10:39:53 -981.716820 26.615803 BFGS: 259 10:39:53 -984.898260 26.344350 BFGS: 260 10:39:53 -988.028572 26.054337 BFGS: 261 10:39:53 -991.118549 25.761696 BFGS: 262 10:39:53 -994.156157 25.464098 BFGS: 263 10:39:53 -997.146881 25.149855 BFGS: 264 10:39:53 -1000.094814 24.823416 BFGS: 265 10:39:53 -1003.001614 24.487202 BFGS: 266 10:39:53 -1005.868749 24.128508 BFGS: 267 10:39:53 -1008.707427 23.767532 BFGS: 268 10:39:54 -1011.506265 23.404495 BFGS: 269 10:39:54 -1014.269970 23.014738 BFGS: 270 10:39:54 -1016.999580 22.608847 BFGS: 271 10:39:55 -1019.697887 22.193981 BFGS: 272 10:39:55 -1022.363739 21.754891 BFGS: 273 10:39:55 -1024.995130 21.303744 BFGS: 274 10:39:55 -1027.592745 20.832484 BFGS: 275 10:39:56 -1030.155459 20.334634 BFGS: 276 10:39:56 -1032.678948 19.811476 BFGS: 277 10:39:56 -1035.163609 19.268031 BFGS: 278 10:39:56 -1037.603481 18.707311 BFGS: 279 10:39:56 -1039.995339 18.131276 BFGS: 280 10:39:57 -1042.337027 17.517645 BFGS: 281 10:39:57 -1044.620663 16.894632 BFGS: 282 10:39:57 -1046.845396 16.230603 BFGS: 283 10:39:57 -1049.001609 15.546049 BFGS: 284 10:39:58 -1051.084645 14.862889 BFGS: 285 10:39:58 -1053.085741 14.155541 BFGS: 286 10:39:58 -1055.006830 13.657829 BFGS: 287 10:39:58 -1056.839535 13.505392 BFGS: 288 10:39:59 -1058.581497 13.339747 BFGS: 289 10:39:59 -1060.228555 13.145231 BFGS: 290 10:39:59 -1061.784898 12.922496 BFGS: 291 10:39:59 -1063.242889 12.681234 BFGS: 292 10:39:59 -1064.607874 12.417774 BFGS: 293 10:40:00 -1065.875221 12.123329 BFGS: 294 10:40:00 -1067.049433 11.805420 BFGS: 295 10:40:00 -1068.132279 11.462211 BFGS: 296 10:40:00 -1069.130821 11.094342 BFGS: 297 10:40:00 -1070.046694 10.700014 BFGS: 298 10:40:00 -1070.888965 10.286037 BFGS: 299 10:40:01 -1071.661701 9.848262 BFGS: 300 10:40:01 -1072.374407 9.395615 BFGS: 301 10:40:01 -1073.030708 8.926645 BFGS: 302 10:40:01 -1073.639273 8.449039 BFGS: 303 10:40:01 -1074.206142 7.959329 BFGS: 304 10:40:01 -1074.738180 7.464320 BFGS: 305 10:40:01 -1075.239219 6.960792 BFGS: 306 10:40:01 -1075.716102 6.462469 BFGS: 307 10:40:02 -1076.171638 5.958457 BFGS: 308 10:40:02 -1076.612508 5.501260 BFGS: 309 10:40:02 -1077.039064 5.716033 BFGS: 310 10:40:02 -1077.456699 5.898858 BFGS: 311 10:40:02 -1077.864680 6.055633 BFGS: 312 10:40:03 -1078.268844 6.174991 BFGS: 313 10:40:03 -1078.666613 6.265337 BFGS: 314 10:40:03 -1079.064842 6.307808 BFGS: 315 10:40:03 -1079.457553 6.315527 BFGS: 316 10:40:04 -1079.853338 6.290410 BFGS: 317 10:40:04 -1080.244834 6.230312 BFGS: 318 10:40:04 -1080.643154 6.127515 BFGS: 319 10:40:04 -1081.037637 5.990985 BFGS: 320 10:40:04 -1081.441076 5.964028 BFGS: 321 10:40:05 -1081.841398 6.057703 BFGS: 322 10:40:05 -1082.250921 6.128776 BFGS: 323 10:40:05 -1082.657774 6.083945 BFGS: 324 10:40:05 -1083.055126 5.992541 BFGS: 325 10:40:05 -1083.429452 5.775352 BFGS: 326 10:40:06 -1083.780682 5.498673 BFGS: 327 10:40:06 -1084.107720 5.096098 BFGS: 328 10:40:06 -1084.408099 4.621977 BFGS: 329 10:40:06 -1084.678422 4.018721 BFGS: 330 10:40:06 -1084.913848 3.328682 BFGS: 331 10:40:07 -1085.108359 2.485966 BFGS: 332 10:40:07 -1085.252223 1.508890 BFGS: 333 10:40:07 -1085.326584 0.978895 BFGS: 334 10:40:07 -1085.346255 0.778741 BFGS: 335 10:40:08 -1085.377192 0.891340 BFGS: 336 10:40:08 -1085.385350 0.875749 BFGS: 337 10:40:08 -1085.391546 0.786969 BFGS: 338 10:40:08 -1085.398480 0.665120 BFGS: 339 10:40:08 -1085.408525 0.821452 BFGS: 340 10:40:09 -1085.415777 0.844251 BFGS: 341 10:40:09 -1085.421897 0.744953 BFGS: 342 10:40:09 -1085.428124 0.543537 BFGS: 343 10:40:09 -1085.434658 0.273164 BFGS: 344 10:40:09 -1085.438955 0.195172 BFGS: 345 10:40:10 -1085.440619 0.124161 BFGS: 346 10:40:10 -1085.441139 0.093435 BFGS: 347 10:40:10 -1085.441385 0.097898 BFGS: 348 10:40:10 -1085.441501 0.103799 BFGS: 349 10:40:11 -1085.441548 0.107332 BFGS: 350 10:40:11 -1085.441579 0.110696 BFGS: 351 10:40:11 -1085.441606 0.114704 BFGS: 352 10:40:11 -1085.441628 0.118133 BFGS: 353 10:40:11 -1085.441640 0.119157 BFGS: 354 10:40:12 -1085.441645 0.118409 BFGS: 355 10:40:12 -1085.441648 0.117193 BFGS: 356 10:40:12 -1085.441650 0.116253 BFGS: 357 10:40:12 -1085.441650 0.115540 BFGS: 358 10:40:13 -1085.441651 0.115489 BFGS: 359 10:40:13 -1085.441652 0.116248 BFGS: 360 10:40:13 -1085.441652 0.117526 BFGS: 361 10:40:13 -1085.441653 0.118907 BFGS: 362 10:40:14 -1085.441653 0.119752 BFGS: 363 10:40:14 -1085.441653 0.120392 BFGS: 364 10:40:14 -1085.441653 0.120657 BFGS: 365 10:40:14 -1085.441653 0.120916 BFGS: 366 10:40:15 -1085.441653 0.120912 BFGS: 367 10:40:15 -1085.441653 0.120887 BFGS: 368 10:40:15 -1085.441653 0.120880 BFGS: 369 10:40:15 -1085.441653 0.120842 BFGS: 370 10:40:16 -1085.441653 0.120796 BFGS: 371 10:40:16 -1085.441653 0.120709 BFGS: 372 10:40:16 -1085.441653 0.120572 BFGS: 373 10:40:16 -1085.441653 0.120337 BFGS: 374 10:40:16 -1085.441653 0.119938 BFGS: 375 10:40:17 -1085.441654 0.119236 BFGS: 376 10:40:17 -1085.441656 0.117966 BFGS: 377 10:40:17 -1085.441662 0.115566 BFGS: 378 10:40:17 -1085.441676 0.110837 BFGS: 379 10:40:18 -1085.441711 0.101269 BFGS: 380 10:40:18 -1085.441792 0.082297 BFGS: 381 10:40:18 -1085.441950 0.077047 BFGS: 382 10:40:18 -1085.442162 0.057170 BFGS: 383 10:40:19 -1085.442305 0.022845 BFGS: 384 10:40:19 -1085.442342 0.007216 BFGS: 385 10:40:19 -1085.442345 0.001232 BFGS: 386 10:40:19 -1085.442345 0.000078 BFGS: 387 10:40:19 -1085.442345 0.000004 BFGS: 388 10:40:20 -1085.442345 0.000001 BFGS: 389 10:40:20 -1085.442345 0.000000 BFGS: 390 10:40:20 -1085.442345 0.000000 BFGS: 391 10:40:20 -1085.442345 0.000000 BFGS: 392 10:40:20 -1085.442345 0.000000 BFGS: 393 10:40:21 -1085.442345 0.000000 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