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 13:15:04 -565.698351 12.083250 BFGS: 1 13:15:05 -567.445516 11.852067 BFGS: 2 13:15:06 -569.192658 11.774271 BFGS: 3 13:15:06 -570.906398 11.610614 BFGS: 4 13:15:07 -572.606742 11.490403 BFGS: 5 13:15:08 -574.278573 11.328509 BFGS: 6 13:15:08 -575.933050 11.193178 BFGS: 7 13:15:08 -577.559040 11.023832 BFGS: 8 13:15:08 -579.165974 10.891981 BFGS: 9 13:15:09 -580.740452 10.728553 BFGS: 10 13:15:09 -582.290078 10.561383 BFGS: 11 13:15:09 -583.813179 10.384816 BFGS: 12 13:15:10 -585.307897 10.200853 BFGS: 13 13:15:10 -586.775246 10.016256 BFGS: 14 13:15:11 -588.212540 9.821064 BFGS: 15 13:15:11 -589.619814 9.620523 BFGS: 16 13:15:12 -590.996943 9.419840 BFGS: 17 13:15:12 -592.340332 9.199932 BFGS: 18 13:15:13 -593.653121 8.993453 BFGS: 19 13:15:13 -594.928840 8.755939 BFGS: 20 13:15:14 -596.171907 8.532275 BFGS: 21 13:15:14 -597.381200 8.303461 BFGS: 22 13:15:15 -598.550135 8.039432 BFGS: 23 13:15:15 -599.685427 7.815661 BFGS: 24 13:15:15 -600.776694 7.527616 BFGS: 25 13:15:15 -601.832048 7.283242 BFGS: 26 13:15:15 -602.846713 7.019156 BFGS: 27 13:15:16 -603.816792 6.709431 BFGS: 28 13:15:16 -604.748471 6.460162 BFGS: 29 13:15:16 -605.631456 6.134625 BFGS: 30 13:15:17 -606.478262 5.894069 BFGS: 31 13:15:17 -607.284650 5.577074 BFGS: 32 13:15:18 -608.044003 5.267503 BFGS: 33 13:15:18 -608.753419 4.941891 BFGS: 34 13:15:19 -609.413295 4.604567 BFGS: 35 13:15:19 -610.027167 4.275076 BFGS: 36 13:15:20 -610.587508 3.931562 BFGS: 37 13:15:20 -611.096114 3.579594 BFGS: 38 13:15:20 -611.551096 3.223231 BFGS: 39 13:15:21 -611.951649 2.850910 BFGS: 40 13:15:21 -612.297875 2.485849 BFGS: 41 13:15:22 -612.588467 2.109283 BFGS: 42 13:15:22 -612.823593 1.714598 BFGS: 43 13:15:22 -613.003500 1.384757 BFGS: 44 13:15:22 -613.127666 0.882735 BFGS: 45 13:15:22 -613.200473 0.728180 BFGS: 46 13:15:23 -613.223642 0.358814 BFGS: 47 13:15:23 -613.225873 0.393571 BFGS: 48 13:15:23 -613.229143 0.281777 BFGS: 49 13:15:24 -613.232090 0.243179 BFGS: 50 13:15:25 -613.245985 0.534718 BFGS: 51 13:15:25 -613.268576 0.980018 BFGS: 52 13:15:25 -613.286149 1.584522 BFGS: 53 13:15:25 -613.353721 1.033722 BFGS: 54 13:15:26 -613.376372 1.005185 BFGS: 55 13:15:27 -613.399475 0.915993 BFGS: 56 13:15:27 -613.443745 0.853824 BFGS: 57 13:15:27 -613.488175 0.792112 BFGS: 58 13:15:28 -613.533465 0.898082 BFGS: 59 13:15:28 -613.581196 1.054492 BFGS: 60 13:15:28 -613.632993 1.247632 BFGS: 61 13:15:29 -613.690671 1.464516 BFGS: 62 13:15:29 -613.756013 1.655636 BFGS: 63 13:15:30 -613.830584 1.819240 BFGS: 64 13:15:30 -613.915572 1.954036 BFGS: 65 13:15:31 -614.011753 2.061597 BFGS: 66 13:15:31 -614.119530 2.144121 BFGS: 67 13:15:32 -614.239026 2.204369 BFGS: 68 13:15:32 -614.370163 2.245335 BFGS: 69 13:15:32 -614.512739 2.269560 BFGS: 70 13:15:32 -614.666480 2.279739 BFGS: 71 13:15:33 -614.831078 2.277876 BFGS: 72 13:15:33 -615.006218 2.266121 BFGS: 73 13:15:33 -615.191593 2.245990 BFGS: 74 13:15:34 -615.387167 2.208573 BFGS: 75 13:15:34 -615.592192 2.183350 BFGS: 76 13:15:34 -615.806884 2.138920 BFGS: 77 13:15:34 -616.030751 2.099976 BFGS: 78 13:15:35 -616.264030 2.234876 BFGS: 79 13:15:35 -616.506234 2.382046 BFGS: 80 13:15:35 -616.757315 2.537330 BFGS: 81 13:15:36 -617.016657 2.686512 BFGS: 82 13:15:36 -617.285100 2.839511 BFGS: 83 13:15:36 -617.562043 2.993761 BFGS: 84 13:15:36 -617.847558 3.149630 BFGS: 85 13:15:37 -618.141596 3.306722 BFGS: 86 13:15:37 -618.444197 3.465136 BFGS: 87 13:15:37 -618.755393 3.624761 BFGS: 88 13:15:38 -619.075573 3.798025 BFGS: 89 13:15:38 -619.405990 3.973614 BFGS: 90 13:15:39 -619.750487 4.141930 BFGS: 91 13:15:39 -620.100516 4.307987 BFGS: 92 13:15:39 -620.459945 4.476387 BFGS: 93 13:15:39 -620.828696 4.646042 BFGS: 94 13:15:39 -621.207205 4.817526 BFGS: 95 13:15:39 -621.595785 4.991012 BFGS: 96 13:15:39 -621.994842 5.166790 BFGS: 97 13:15:39 -622.404852 5.345187 BFGS: 98 13:15:39 -622.826383 5.526577 BFGS: 99 13:15:39 -623.260120 5.711399 BFGS: 100 13:15:39 -623.706918 5.899408 BFGS: 101 13:15:40 -624.168874 6.093725 BFGS: 102 13:15:40 -624.645412 6.291693 BFGS: 103 13:15:40 -625.139874 6.496840 BFGS: 104 13:15:40 -625.653185 6.709652 BFGS: 105 13:15:40 -626.187002 6.943952 BFGS: 106 13:15:40 -626.745331 7.178445 BFGS: 107 13:15:40 -627.332967 7.422910 BFGS: 108 13:15:40 -627.954626 7.687813 BFGS: 109 13:15:40 -628.617161 7.970804 BFGS: 110 13:15:41 -629.329824 8.267678 BFGS: 111 13:15:41 -630.106293 8.582793 BFGS: 112 13:15:41 -630.965786 8.936390 BFGS: 113 13:15:41 -631.927229 9.323900 BFGS: 114 13:15:42 -633.018086 9.749789 BFGS: 115 13:15:42 -634.269130 10.216929 BFGS: 116 13:15:42 -635.715121 10.725971 BFGS: 117 13:15:42 -637.397527 11.274649 BFGS: 118 13:15:42 -639.366899 11.869919 BFGS: 119 13:15:42 -641.682928 12.484200 BFGS: 120 13:15:42 -644.422402 13.129652 BFGS: 121 13:15:42 -647.662756 13.783045 BFGS: 122 13:15:42 -651.502761 14.430391 BFGS: 123 13:15:42 -656.021523 15.043465 BFGS: 124 13:15:43 -661.254566 15.578077 BFGS: 125 13:15:43 -667.115577 15.993839 BFGS: 126 13:15:43 -672.863007 16.242420 BFGS: 127 13:15:44 -678.076090 16.276446 BFGS: 128 13:15:44 -682.797934 16.146856 BFGS: 129 13:15:44 -686.952053 15.925735 BFGS: 130 13:15:44 -690.532941 15.671663 BFGS: 131 13:15:45 -693.630159 15.435508 BFGS: 132 13:15:45 -696.331411 15.217981 BFGS: 133 13:15:46 -698.728738 15.025210 BFGS: 134 13:15:46 -700.891125 14.853219 BFGS: 135 13:15:47 -702.874116 14.697836 BFGS: 136 13:15:47 -704.719396 14.556781 BFGS: 137 13:15:47 -706.457567 14.425160 BFGS: 138 13:15:47 -708.110259 14.301275 BFGS: 139 13:15:48 -709.693558 14.187052 BFGS: 140 13:15:48 -711.216642 14.075534 BFGS: 141 13:15:48 -712.693797 13.967411 BFGS: 142 13:15:49 -714.130137 13.862770 BFGS: 143 13:15:49 -715.530518 13.760971 BFGS: 144 13:15:49 -716.899230 13.661803 BFGS: 145 13:15:50 -718.239564 13.571306 BFGS: 146 13:15:50 -719.549153 13.478686 BFGS: 147 13:15:50 -720.836709 13.392090 BFGS: 148 13:15:51 -722.102680 13.305456 BFGS: 149 13:15:51 -723.347252 13.219041 BFGS: 150 13:15:51 -724.572866 13.134711 BFGS: 151 13:15:52 -725.780874 13.062713 BFGS: 152 13:15:52 -726.971819 12.983891 BFGS: 153 13:15:52 -728.146551 12.912599 BFGS: 154 13:15:53 -729.305840 12.838603 BFGS: 155 13:15:53 -730.450150 12.768107 BFGS: 156 13:15:53 -731.579529 12.700757 BFGS: 157 13:15:53 -732.694749 12.636981 BFGS: 158 13:15:54 -733.796206 12.576673 BFGS: 159 13:15:54 -734.884830 12.523575 BFGS: 160 13:15:54 -735.960559 12.469886 BFGS: 161 13:15:55 -737.026865 12.425373 BFGS: 162 13:15:55 -738.083318 12.382774 BFGS: 163 13:15:55 -739.110763 12.361555 BFGS: 164 13:15:55 -740.108895 12.358334 BFGS: 165 13:15:56 -741.093452 12.371892 BFGS: 166 13:15:56 -742.078995 12.395129 BFGS: 167 13:15:56 -743.081426 12.425332 BFGS: 168 13:15:57 -744.112096 12.458237 BFGS: 169 13:15:57 -745.180918 12.499027 BFGS: 170 13:15:57 -746.300186 12.538885 BFGS: 171 13:15:57 -747.472198 12.583507 BFGS: 172 13:15:58 -748.699463 12.626675 BFGS: 173 13:15:58 -749.990450 12.667828 BFGS: 174 13:15:58 -751.345296 12.713150 BFGS: 175 13:15:59 -752.768188 12.767863 BFGS: 176 13:15:59 -754.258705 12.822973 BFGS: 177 13:15:59 -755.811902 12.877756 BFGS: 178 13:15:59 -757.426512 12.944386 BFGS: 179 13:16:00 -759.093827 13.009877 BFGS: 180 13:16:00 -760.803284 13.078636 BFGS: 181 13:16:00 -762.549603 13.152817 BFGS: 182 13:16:00 -764.321201 13.227173 BFGS: 183 13:16:01 -766.108598 13.298870 BFGS: 184 13:16:01 -767.894272 13.375661 BFGS: 185 13:16:01 -769.745681 13.470187 BFGS: 186 13:16:02 -771.465356 13.453002 BFGS: 187 13:16:02 -773.109315 13.236356 BFGS: 188 13:16:02 -774.783500 13.139014 BFGS: 189 13:16:03 -776.436608 13.055511 BFGS: 190 13:16:03 -778.048324 12.961588 BFGS: 191 13:16:03 -779.615141 12.857785 BFGS: 192 13:16:03 -781.130773 12.750007 BFGS: 193 13:16:04 -782.591982 12.646547 BFGS: 194 13:16:04 -783.998611 12.545957 BFGS: 195 13:16:04 -785.351200 12.452964 BFGS: 196 13:16:05 -786.651705 12.367845 BFGS: 197 13:16:05 -787.902520 12.293471 BFGS: 198 13:16:05 -789.106811 12.234101 BFGS: 199 13:16:06 -790.268629 12.184704 BFGS: 200 13:16:06 -791.391064 12.155902 BFGS: 201 13:16:06 -792.475845 12.134993 BFGS: 202 13:16:06 -793.533667 12.134368 BFGS: 203 13:16:07 -794.571177 12.139342 BFGS: 204 13:16:07 -795.599539 12.159118 BFGS: 205 13:16:07 -796.623221 12.190235 BFGS: 206 13:16:08 -797.643077 12.243335 BFGS: 207 13:16:08 -798.663552 12.318577 BFGS: 208 13:16:08 -799.689406 12.422301 BFGS: 209 13:16:08 -800.725675 12.558757 BFGS: 210 13:16:09 -801.779715 12.736449 BFGS: 211 13:16:09 -802.861922 12.958643 BFGS: 212 13:16:09 -803.979155 13.204561 BFGS: 213 13:16:09 -805.139333 13.498024 BFGS: 214 13:16:10 -806.355328 13.828973 BFGS: 215 13:16:10 -807.638929 14.207397 BFGS: 216 13:16:10 -809.001755 14.623649 BFGS: 217 13:16:10 -810.459402 15.083505 BFGS: 218 13:16:10 -812.027281 15.590099 BFGS: 219 13:16:10 -813.724461 16.160365 BFGS: 220 13:16:10 -815.572589 16.759990 BFGS: 221 13:16:11 -817.593863 17.415630 BFGS: 222 13:16:11 -819.812720 18.105888 BFGS: 223 13:16:11 -822.259690 18.838359 BFGS: 224 13:16:11 -824.967810 19.615365 BFGS: 225 13:16:11 -827.970589 20.420057 BFGS: 226 13:16:11 -831.305610 21.243560 BFGS: 227 13:16:11 -835.009815 22.094231 BFGS: 228 13:16:11 -839.112861 22.948221 BFGS: 229 13:16:11 -843.641092 23.800111 BFGS: 230 13:16:11 -848.593176 24.633536 BFGS: 231 13:16:11 -853.956976 25.428822 BFGS: 232 13:16:11 -859.691004 26.189039 BFGS: 233 13:16:11 -865.719466 26.872563 BFGS: 234 13:16:11 -871.949051 27.476129 BFGS: 235 13:16:11 -878.260134 27.986720 BFGS: 236 13:16:11 -884.541103 28.411417 BFGS: 237 13:16:11 -890.656597 28.736864 BFGS: 238 13:16:11 -896.536942 28.975681 BFGS: 239 13:16:12 -902.210375 29.141919 BFGS: 240 13:16:12 -909.218408 29.490443 BFGS: 241 13:16:12 -914.463807 29.505451 BFGS: 242 13:16:12 -919.446376 29.475034 BFGS: 243 13:16:13 -924.237494 29.429360 BFGS: 244 13:16:13 -928.867615 29.333744 BFGS: 245 13:16:13 -933.344177 29.225544 BFGS: 246 13:16:14 -937.681792 29.094072 BFGS: 247 13:16:14 -941.892105 28.939284 BFGS: 248 13:16:14 -945.984219 28.770332 BFGS: 249 13:16:14 -949.964474 28.596948 BFGS: 250 13:16:15 -953.832798 28.409391 BFGS: 251 13:16:15 -957.603803 28.215441 BFGS: 252 13:16:15 -961.279542 28.004201 BFGS: 253 13:16:15 -964.870002 27.790897 BFGS: 254 13:16:15 -968.376764 27.570337 BFGS: 255 13:16:15 -971.810300 27.344703 BFGS: 256 13:16:15 -975.172836 27.120347 BFGS: 257 13:16:15 -978.466029 26.863772 BFGS: 258 13:16:15 -981.704157 26.600113 BFGS: 259 13:16:16 -984.886131 26.327913 BFGS: 260 13:16:16 -988.016764 26.037208 BFGS: 261 13:16:16 -991.106913 25.743939 BFGS: 262 13:16:16 -994.144589 25.445780 BFGS: 263 13:16:16 -997.135217 25.131031 BFGS: 264 13:16:16 -1000.082925 24.804146 BFGS: 265 13:16:16 -1002.989431 24.467561 BFGS: 266 13:16:16 -1005.856156 24.108555 BFGS: 267 13:16:16 -1008.694370 23.747342 BFGS: 268 13:16:17 -1011.492689 23.384131 BFGS: 269 13:16:17 -1014.255800 22.994264 BFGS: 270 13:16:17 -1016.984767 22.588325 BFGS: 271 13:16:17 -1019.682399 22.173489 BFGS: 272 13:16:17 -1022.347526 21.734485 BFGS: 273 13:16:17 -1024.978182 21.275467 BFGS: 274 13:16:17 -1027.576853 20.812950 BFGS: 275 13:16:17 -1030.136850 20.314080 BFGS: 276 13:16:17 -1032.661050 19.792553 BFGS: 277 13:16:17 -1035.143897 19.248683 BFGS: 278 13:16:18 -1037.583741 18.688975 BFGS: 279 13:16:18 -1039.974386 18.112981 BFGS: 280 13:16:18 -1042.315811 17.500134 BFGS: 281 13:16:18 -1044.598567 16.877385 BFGS: 282 13:16:18 -1046.823052 16.214052 BFGS: 283 13:16:18 -1048.978642 15.529853 BFGS: 284 13:16:18 -1051.061497 14.847314 BFGS: 285 13:16:18 -1053.062179 14.140343 BFGS: 286 13:16:19 -1054.983184 13.685426 BFGS: 287 13:16:19 -1056.815680 13.532458 BFGS: 288 13:16:19 -1058.557700 13.366581 BFGS: 289 13:16:19 -1060.204688 13.171569 BFGS: 290 13:16:19 -1061.761235 12.948700 BFGS: 291 13:16:20 -1063.219289 12.706977 BFGS: 292 13:16:20 -1064.584606 12.443436 BFGS: 293 13:16:20 -1065.852121 12.148535 BFGS: 294 13:16:21 -1067.026758 11.830670 BFGS: 295 13:16:21 -1068.109813 11.487046 BFGS: 296 13:16:21 -1069.108849 11.119356 BFGS: 297 13:16:21 -1070.024938 10.724614 BFGS: 298 13:16:22 -1070.867737 10.311010 BFGS: 299 13:16:22 -1071.640660 9.872788 BFGS: 300 13:16:22 -1072.353907 9.420766 BFGS: 301 13:16:23 -1073.010297 8.951291 BFGS: 302 13:16:23 -1073.619412 8.474666 BFGS: 303 13:16:23 -1074.186261 7.984316 BFGS: 304 13:16:23 -1074.718867 7.490766 BFGS: 305 13:16:24 -1075.219725 6.986311 BFGS: 306 13:16:24 -1075.697213 6.490112 BFGS: 307 13:16:25 -1076.152355 5.984780 BFGS: 308 13:16:25 -1076.593921 5.502171 BFGS: 309 13:16:25 -1077.019785 5.716942 BFGS: 310 13:16:25 -1077.438218 5.899614 BFGS: 311 13:16:26 -1077.845100 6.056799 BFGS: 312 13:16:26 -1078.250052 6.176065 BFGS: 313 13:16:26 -1078.646287 6.267397 BFGS: 314 13:16:27 -1079.045027 6.309989 BFGS: 315 13:16:27 -1079.436108 6.319156 BFGS: 316 13:16:28 -1079.831739 6.294685 BFGS: 317 13:16:28 -1080.222290 6.235840 BFGS: 318 13:16:28 -1080.619855 6.134400 BFGS: 319 13:16:29 -1081.015034 5.997867 BFGS: 320 13:16:29 -1081.417923 6.010419 BFGS: 321 13:16:30 -1081.820719 6.111694 BFGS: 322 13:16:30 -1082.230659 6.171709 BFGS: 323 13:16:30 -1082.641059 6.133626 BFGS: 324 13:16:31 -1083.040872 6.029252 BFGS: 325 13:16:31 -1083.417599 5.816709 BFGS: 326 13:16:31 -1083.771148 5.527910 BFGS: 327 13:16:32 -1084.100221 5.127930 BFGS: 328 13:16:32 -1084.402379 4.643194 BFGS: 329 13:16:32 -1084.674095 4.041579 BFGS: 330 13:16:32 -1084.910583 3.342347 BFGS: 331 13:16:33 -1085.105791 2.502230 BFGS: 332 13:16:33 -1085.250094 1.516606 BFGS: 333 13:16:34 -1085.324995 0.964189 BFGS: 334 13:16:34 -1085.344648 0.791357 BFGS: 335 13:16:34 -1085.376106 0.902285 BFGS: 336 13:16:34 -1085.384246 0.886088 BFGS: 337 13:16:34 -1085.390614 0.794458 BFGS: 338 13:16:35 -1085.397524 0.671946 BFGS: 339 13:16:35 -1085.407597 0.827654 BFGS: 340 13:16:35 -1085.415228 0.850866 BFGS: 341 13:16:36 -1085.421420 0.756207 BFGS: 342 13:16:36 -1085.427760 0.555050 BFGS: 343 13:16:36 -1085.434395 0.286521 BFGS: 344 13:16:36 -1085.438754 0.204636 BFGS: 345 13:16:37 -1085.440434 0.130137 BFGS: 346 13:16:37 -1085.440961 0.105038 BFGS: 347 13:16:37 -1085.441213 0.110133 BFGS: 348 13:16:38 -1085.441333 0.115694 BFGS: 349 13:16:38 -1085.441384 0.118925 BFGS: 350 13:16:39 -1085.441418 0.122192 BFGS: 351 13:16:39 -1085.441447 0.126270 BFGS: 352 13:16:39 -1085.441471 0.130053 BFGS: 353 13:16:39 -1085.441485 0.131449 BFGS: 354 13:16:39 -1085.441491 0.130874 BFGS: 355 13:16:40 -1085.441494 0.129721 BFGS: 356 13:16:40 -1085.441496 0.128768 BFGS: 357 13:16:40 -1085.441497 0.128061 BFGS: 358 13:16:41 -1085.441497 0.127981 BFGS: 359 13:16:41 -1085.441498 0.128698 BFGS: 360 13:16:41 -1085.441499 0.130019 BFGS: 361 13:16:41 -1085.441499 0.131474 BFGS: 362 13:16:42 -1085.441499 0.132392 BFGS: 363 13:16:42 -1085.441499 0.133077 BFGS: 364 13:16:42 -1085.441499 0.133383 BFGS: 365 13:16:42 -1085.441499 0.133660 BFGS: 366 13:16:43 -1085.441499 0.133677 BFGS: 367 13:16:43 -1085.441499 0.133708 BFGS: 368 13:16:43 -1085.441499 0.133710 BFGS: 369 13:16:44 -1085.441499 0.133704 BFGS: 370 13:16:44 -1085.441499 0.133684 BFGS: 371 13:16:45 -1085.441500 0.133633 BFGS: 372 13:16:45 -1085.441500 0.133518 BFGS: 373 13:16:45 -1085.441502 0.133246 BFGS: 374 13:16:46 -1085.441505 0.132596 BFGS: 375 13:16:46 -1085.441514 0.131002 BFGS: 376 13:16:46 -1085.441537 0.127077 BFGS: 377 13:16:47 -1085.441594 0.117607 BFGS: 378 13:16:47 -1085.441720 0.096462 BFGS: 379 13:16:47 -1085.441945 0.072991 BFGS: 380 13:16:48 -1085.442194 0.045411 BFGS: 381 13:16:48 -1085.442321 0.013133 BFGS: 382 13:16:48 -1085.442344 0.004406 BFGS: 383 13:16:49 -1085.442345 0.000624 BFGS: 384 13:16:49 -1085.442345 0.000032 BFGS: 385 13:16:49 -1085.442345 0.000002 BFGS: 386 13:16:50 -1085.442345 0.000001 BFGS: 387 13:16:50 -1085.442345 0.000000 BFGS: 388 13:16:50 -1085.442345 0.000000 BFGS: 389 13:16:51 -1085.442345 0.000000 BFGS: 390 13:16:51 -1085.442345 0.000000 BFGS: 391 13:16:51 -1085.442345 0.000000 Minimization converged after 391 steps. Maximum force component: 1.3924881442859168e-08 eV/Angstrom Maximum stress component: 2.346515193962182e-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 9.77268400e-01] [6.66666667e-01 3.33333333e-01 3.10601733e-01] [3.33333333e-01 6.66666667e-01 6.43935067e-01] [4.71574273e-17 3.45216328e-17 5.42392642e-01] [6.66666667e-01 3.33333333e-01 8.75725976e-01] [3.33333333e-01 6.66666667e-01 2.09059309e-01] [9.02681260e-17 6.60808545e-17 2.00604257e-01] [6.66666667e-01 3.33333333e-01 5.33937590e-01] [3.33333333e-01 6.66666667e-01 8.67270923e-01] [2.02231951e-17 1.48044063e-17 7.92616702e-01] [6.66666667e-01 3.33333333e-01 1.25950036e-01] [3.33333333e-01 6.66666667e-01 4.59283369e-01] [1.01051787e-16 7.39750425e-17 8.86373687e-02] [6.66666667e-01 3.33333333e-01 4.21970702e-01] [3.33333333e-01 6.66666667e-01 7.55304035e-01] [6.87166263e-17 5.03040618e-17 3.84063341e-01] [6.66666667e-01 3.33333333e-01 7.17396675e-01] [3.33333333e-01 6.66666667e-01 5.07300080e-02] [3.63734921e-17 2.66272443e-17 6.79934433e-01] [6.66666667e-01 3.33333333e-01 1.32677661e-02] [3.33333333e-01 6.66666667e-01 3.46601099e-01] [1.13174821e-16 8.28497188e-17 3.16070557e-02] [6.66666667e-01 3.33333333e-01 3.64940389e-01] [3.33333333e-01 6.66666667e-01 6.98273722e-01] [4.31143780e-17 3.15619152e-17 6.25148097e-01] [6.66666667e-01 3.33333333e-01 9.58481430e-01] [3.33333333e-01 6.66666667e-01 2.91814764e-01] [8.62243829e-17 6.31206291e-17 2.53672603e-01] [6.66666667e-01 3.33333333e-01 5.87005936e-01] [3.33333333e-01 6.66666667e-01 9.20339269e-01] [1.61703595e-17 1.18375247e-17 8.50803931e-01] [6.66666667e-01 3.33333333e-01 1.84137264e-01] [3.33333333e-01 6.66666667e-01 5.17470598e-01] [9.70120065e-17 7.10177177e-17 1.45620506e-01] [6.66666667e-01 3.33333333e-01 4.78953839e-01] [3.33333333e-01 6.66666667e-01 8.12287172e-01] [6.46728085e-17 4.73437817e-17 4.40938718e-01] [6.66666667e-01 3.33333333e-01 7.74272051e-01] [3.33333333e-01 6.66666667e-01 1.07605384e-01] [3.23322004e-17 2.36688134e-17 7.36474031e-01] [6.66666667e-01 3.33333333e-01 6.98073643e-02] [3.33333333e-01 6.66666667e-01 4.03140698e-01]] cellpar = Cell([[2.9348939053711938, -9.62608816402203e-19, 1.284431885236474e-16], [-1.4674469526855969, 2.5416926794635764, 1.366014516218094e-14], [2.609571837706195e-15, 2.7888192476376104e-13, 32.74055451446367]]) forces = [[-4.13705591e-26 -4.43183766e-24 -5.20288130e-10] [-4.13870229e-26 -4.43183766e-24 -5.20288130e-10] [-4.14364144e-26 -4.43182340e-24 -5.20288130e-10] [ 1.56609692e-26 1.67455653e-24 1.96590998e-10] [ 1.56692011e-26 1.67454940e-24 1.96590998e-10] [ 1.56692011e-26 1.67454940e-24 1.96590998e-10] [-4.45313519e-25 -4.75901409e-23 -5.58705123e-09] [-4.45313519e-25 -4.75901409e-23 -5.58705123e-09] [-4.45305287e-25 -4.75901409e-23 -5.58705123e-09] [-5.57118624e-25 -5.95386231e-23 -6.98979519e-09] [-5.57118624e-25 -5.95386231e-23 -6.98979519e-09] [-5.57118624e-25 -5.95386231e-23 -6.98979519e-09] [ 2.11034292e-25 2.25529907e-23 2.64770627e-09] [ 2.11034292e-25 2.25529907e-23 2.64770627e-09] [ 2.11034292e-25 2.25529907e-23 2.64770627e-09] [-4.12915569e-25 -4.41278094e-23 -5.18057580e-09] [-4.12915569e-25 -4.41278094e-23 -5.18057580e-09] [-4.12915569e-25 -4.41278094e-23 -5.18057580e-09] [ 1.89656675e-25 2.02666016e-23 2.37928904e-09] [ 1.89656675e-25 2.02666016e-23 2.37928904e-09] [ 1.89673139e-25 2.02666016e-23 2.37928904e-09] [-7.91731583e-26 -8.46114388e-24 -9.93332725e-10] [-7.91731583e-26 -8.46114388e-24 -9.93332725e-10] [-7.91731583e-26 -8.46114388e-24 -9.93332725e-10] [-2.51942114e-25 -2.69247624e-23 -3.16094940e-09] [-2.51942114e-25 -2.69247624e-23 -3.16094940e-09] [-2.51942114e-25 -2.69247624e-23 -3.16094940e-09] [ 2.07326846e-25 2.21567803e-23 2.60119144e-09] [ 2.07326846e-25 2.21567803e-23 2.60119144e-09] [ 2.07328904e-25 2.21567803e-23 2.60119144e-09] [ 3.71769494e-25 3.97279082e-23 4.66403364e-09] [ 3.71744799e-25 3.97279368e-23 4.66403364e-09] [ 3.71761262e-25 3.97279082e-23 4.66403364e-09] [-6.64611264e-25 -7.10262373e-23 -8.33843353e-09] [-6.64611264e-25 -7.10262373e-23 -8.33843353e-09] [-6.64611264e-25 -7.10262373e-23 -8.33843353e-09] [ 1.10994255e-24 1.18611182e-22 1.39248814e-08] [ 1.10987670e-24 1.18611239e-22 1.39248814e-08] [ 1.10994255e-24 1.18611182e-22 1.39248814e-08] [ 3.47219859e-25 3.71105323e-23 4.35674873e-09] [ 3.47252787e-25 3.71105038e-23 4.35674873e-09] [ 3.47219859e-25 3.71105323e-23 4.35674873e-09]] stress = [ 2.34651519e-10 2.34651519e-10 -1.06466678e-10 -1.26392203e-24 -2.91061999e-25 -1.26687096e-26] energy per atom = -25.843865358966532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0