element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] 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', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 12:42:38 -269.444269 12.159578 BFGS: 1 12:42:39 -271.169294 11.757741 BFGS: 2 12:42:39 -272.880166 11.608645 BFGS: 3 12:42:39 -274.517780 11.184710 BFGS: 4 12:42:39 -276.133561 10.957273 BFGS: 5 12:42:39 -277.670804 10.552568 BFGS: 6 12:42:39 -279.164791 10.219378 BFGS: 7 12:42:40 -280.586532 9.773191 BFGS: 8 12:42:40 -281.953370 9.374482 BFGS: 9 12:42:41 -283.244301 8.892701 BFGS: 10 12:42:41 -284.466981 8.410800 BFGS: 11 12:42:41 -285.613640 7.914907 BFGS: 12 12:42:41 -286.675944 7.335000 BFGS: 13 12:42:41 -287.658192 6.788929 BFGS: 14 12:42:41 -288.547802 6.189152 BFGS: 15 12:42:42 -289.355238 5.555868 BFGS: 16 12:42:42 -290.069834 4.890003 BFGS: 17 12:42:42 -290.678327 4.227156 BFGS: 18 12:42:42 -291.177923 3.438008 BFGS: 19 12:42:42 -291.577577 2.682338 BFGS: 20 12:42:42 -291.858929 2.001184 BFGS: 21 12:42:43 -292.027274 1.130999 BFGS: 22 12:42:43 -292.089427 1.267233 BFGS: 23 12:42:43 -292.070317 2.267200 BFGS: 24 12:42:43 -292.088123 1.585956 BFGS: 25 12:42:43 -292.086146 1.404572 BFGS: 26 12:42:43 -292.103786 0.874605 BFGS: 27 12:42:43 -292.090185 1.820667 BFGS: 28 12:42:43 -292.111715 0.702079 BFGS: 29 12:42:43 -292.113726 0.968001 BFGS: 30 12:42:43 -292.122523 1.004333 BFGS: 31 12:42:43 -292.161713 1.122857 BFGS: 32 12:42:43 -292.203611 1.951515 BFGS: 33 12:42:44 -292.249255 2.953846 BFGS: 34 12:42:44 -291.358112 10.203637 BFGS: 35 12:42:44 -292.148059 5.639758 BFGS: 36 12:42:44 -292.316392 2.701366 BFGS: 37 12:42:44 -292.367437 1.509631 BFGS: 38 12:42:44 -292.408302 1.651649 BFGS: 39 12:42:45 -292.494948 2.322912 BFGS: 40 12:42:45 -292.639880 3.883203 BFGS: 41 12:42:45 -292.624348 6.692744 BFGS: 42 12:42:45 -292.834208 4.917066 BFGS: 43 12:42:45 -292.988050 4.289231 BFGS: 44 12:42:45 -293.139825 3.838006 BFGS: 45 12:42:45 -293.289041 3.258750 BFGS: 46 12:42:45 -293.611629 3.248791 BFGS: 47 12:42:46 -293.938165 3.315703 BFGS: 48 12:42:46 -294.213938 3.087370 BFGS: 49 12:42:46 -294.410363 2.921738 BFGS: 50 12:42:46 -294.743973 3.357930 BFGS: 51 12:42:46 -295.090483 3.770746 BFGS: 52 12:42:46 -295.413054 4.311187 BFGS: 53 12:42:46 -295.795177 4.821609 BFGS: 54 12:42:46 -296.167600 5.147597 BFGS: 55 12:42:46 -296.562275 5.468032 BFGS: 56 12:42:46 -296.972688 5.769948 BFGS: 57 12:42:46 -297.402740 6.077570 BFGS: 58 12:42:46 -297.852922 6.393238 BFGS: 59 12:42:46 -298.322065 6.711848 BFGS: 60 12:42:46 -298.813135 7.038887 BFGS: 61 12:42:46 -299.327247 7.385608 BFGS: 62 12:42:46 -299.863455 7.740484 BFGS: 63 12:42:46 -300.423007 8.098673 BFGS: 64 12:42:46 -301.009466 8.473113 BFGS: 65 12:42:46 -301.623274 8.849650 BFGS: 66 12:42:46 -302.268764 9.245471 BFGS: 67 12:42:46 -302.947303 9.651479 BFGS: 68 12:42:46 -303.664233 10.076119 BFGS: 69 12:42:46 -304.424301 10.525639 BFGS: 70 12:42:46 -305.234179 10.994575 BFGS: 71 12:42:46 -306.101820 11.490460 BFGS: 72 12:42:46 -307.037269 12.021710 BFGS: 73 12:42:46 -308.051997 12.578146 BFGS: 74 12:42:46 -309.159662 13.186736 BFGS: 75 12:42:46 -310.374023 13.800778 BFGS: 76 12:42:47 -311.706613 14.440906 BFGS: 77 12:42:47 -313.169112 15.075562 BFGS: 78 12:42:47 -314.768053 15.692075 BFGS: 79 12:42:47 -316.501289 16.258600 BFGS: 80 12:42:47 -318.358895 16.767437 BFGS: 81 12:42:47 -320.316699 17.208760 BFGS: 82 12:42:47 -322.307276 17.530115 BFGS: 83 12:42:47 -323.828828 17.702808 BFGS: 84 12:42:47 -325.079604 17.839892 BFGS: 85 12:42:47 -326.210643 17.951732 BFGS: 86 12:42:47 -327.293704 18.046998 BFGS: 87 12:42:47 -328.358796 18.113089 BFGS: 88 12:42:47 -329.418298 18.161576 BFGS: 89 12:42:47 -330.475477 18.197879 BFGS: 90 12:42:47 -331.529970 18.209438 BFGS: 91 12:42:47 -332.583119 18.203061 BFGS: 92 12:42:47 -333.635311 18.182225 BFGS: 93 12:42:47 -334.687049 18.151888 BFGS: 94 12:42:48 -335.738656 18.108339 BFGS: 95 12:42:48 -336.790830 18.048403 BFGS: 96 12:42:48 -337.845069 17.975260 BFGS: 97 12:42:48 -338.900424 17.875840 BFGS: 98 12:42:48 -339.959202 17.766388 BFGS: 99 12:42:48 -341.020241 17.627780 BFGS: 100 12:42:48 -342.085441 17.487423 BFGS: 101 12:42:48 -343.151166 17.317398 BFGS: 102 12:42:48 -344.217789 17.130813 BFGS: 103 12:42:48 -345.284114 16.924647 BFGS: 104 12:42:48 -346.350929 16.720451 BFGS: 105 12:42:49 -347.414870 16.487825 BFGS: 106 12:42:49 -348.478649 16.253853 BFGS: 107 12:42:49 -349.539965 16.008108 BFGS: 108 12:42:49 -350.600917 15.744229 BFGS: 109 12:42:49 -351.660939 15.451484 BFGS: 110 12:42:50 -352.726513 15.329964 BFGS: 111 12:42:50 -353.787430 16.094932 BFGS: 112 12:42:50 -354.849093 16.668362 BFGS: 113 12:42:50 -355.910288 17.437059 BFGS: 114 12:42:50 -356.973048 18.004748 BFGS: 115 12:42:50 -358.035933 18.778670 BFGS: 116 12:42:50 -359.101087 19.411293 BFGS: 117 12:42:50 -360.168270 20.483703 BFGS: 118 12:42:50 -361.236893 21.758339 BFGS: 119 12:42:51 -362.311023 22.890283 BFGS: 120 12:42:51 -363.387696 24.233374 BFGS: 121 12:42:51 -364.470621 25.435781 BFGS: 122 12:42:51 -365.557460 26.858307 BFGS: 123 12:42:51 -366.651727 28.125913 BFGS: 124 12:42:51 -367.750566 29.635873 BFGS: 125 12:42:51 -368.858012 30.967948 BFGS: 126 12:42:51 -369.969661 32.582594 BFGS: 127 12:42:51 -371.092553 33.959512 BFGS: 128 12:42:51 -372.216660 35.697249 BFGS: 129 12:42:51 -373.355083 37.096015 BFGS: 130 12:42:51 -374.491080 38.959575 BFGS: 131 12:42:51 -375.644080 40.347147 BFGS: 132 12:42:51 -376.787062 42.345025 BFGS: 133 12:42:51 -377.950046 43.676532 BFGS: 134 12:42:51 -379.092561 45.793150 BFGS: 135 12:42:51 -380.258726 47.110795 BFGS: 136 12:42:51 -381.399037 49.247541 BFGS: 137 12:42:52 -382.560529 50.570378 BFGS: 138 12:42:52 -383.688789 52.677356 BFGS: 139 12:42:52 -384.839808 54.064531 BFGS: 140 12:42:52 -385.955864 56.056479 BFGS: 141 12:42:52 -387.099750 57.567457 BFGS: 142 12:42:52 -388.211586 59.373375 BFGS: 143 12:42:52 -389.361450 61.067905 BFGS: 144 12:42:52 -390.489660 62.629448 BFGS: 145 12:42:52 -391.665421 64.541396 BFGS: 146 12:42:52 -392.804811 65.886254 BFGS: 147 12:42:52 -393.903460 67.682706 BFGS: 148 12:42:52 -394.971357 68.809285 BFGS: 149 12:42:52 -396.011674 70.409935 BFGS: 150 12:42:52 -397.023801 71.284685 BFGS: 151 12:42:52 -397.994785 72.679167 BFGS: 152 12:42:52 -398.914290 72.968090 BFGS: 153 12:42:52 -399.764740 74.167154 BFGS: 154 12:42:52 -400.629933 73.523678 BFGS: 155 12:42:52 -401.734798 75.491554 BFGS: 156 12:42:52 -402.998910 74.165462 BFGS: 157 12:42:52 -404.517303 75.100430 BFGS: 158 12:42:52 -406.248004 73.285201 BFGS: 159 12:42:52 -408.242174 73.011827 BFGS: 160 12:42:52 -410.394526 71.147217 BFGS: 161 12:42:53 -412.545443 69.978897 BFGS: 162 12:42:53 -414.745175 68.165747 BFGS: 163 12:42:53 -416.971414 66.461020 BFGS: 164 12:42:53 -419.250940 64.482811 BFGS: 165 12:42:53 -421.582396 62.406585 BFGS: 166 12:42:53 -423.969604 60.194689 BFGS: 167 12:42:53 -426.221427 58.058205 BFGS: 168 12:42:53 -428.330368 56.025134 BFGS: 169 12:42:53 -430.327696 54.090475 BFGS: 170 12:42:53 -432.237785 52.236805 BFGS: 171 12:42:53 -434.080521 50.450996 BFGS: 172 12:42:53 -435.867624 48.727097 BFGS: 173 12:42:53 -437.610647 47.032873 BFGS: 174 12:42:53 -439.317546 45.359883 BFGS: 175 12:42:53 -440.991869 43.690391 BFGS: 176 12:42:53 -442.632906 42.019187 BFGS: 177 12:42:53 -444.243811 40.324027 BFGS: 178 12:42:53 -445.827305 38.603083 BFGS: 179 12:42:53 -447.387213 36.850860 BFGS: 180 12:42:53 -448.935195 35.078936 BFGS: 181 12:42:53 -450.476954 33.308047 BFGS: 182 12:42:54 -452.021201 31.537517 BFGS: 183 12:42:54 -453.569963 29.783989 BFGS: 184 12:42:54 -455.123508 28.057649 BFGS: 185 12:42:54 -456.681208 26.353320 BFGS: 186 12:42:54 -458.243633 24.660736 BFGS: 187 12:42:54 -459.812234 22.962869 BFGS: 188 12:42:54 -461.384444 21.243857 BFGS: 189 12:42:54 -462.967701 19.485548 BFGS: 190 12:42:54 -464.563601 18.095696 BFGS: 191 12:42:54 -466.177032 16.853319 BFGS: 192 12:42:54 -467.785828 15.569139 BFGS: 193 12:42:55 -469.230763 14.377864 BFGS: 194 12:42:55 -470.539516 13.267937 BFGS: 195 12:42:55 -471.734693 12.224301 BFGS: 196 12:42:55 -472.835035 11.253126 BFGS: 197 12:42:55 -473.856082 10.311614 BFGS: 198 12:42:56 -474.810808 9.417753 BFGS: 199 12:42:56 -475.709735 8.555628 BFGS: 200 12:42:56 -476.560194 7.725601 BFGS: 201 12:42:56 -477.369624 7.409431 BFGS: 202 12:42:56 -478.142885 7.471971 BFGS: 203 12:42:56 -478.885834 7.382324 BFGS: 204 12:42:56 -479.603192 7.113824 BFGS: 205 12:42:56 -480.297657 6.645987 BFGS: 206 12:42:56 -480.971342 5.946421 BFGS: 207 12:42:56 -481.622458 5.379276 BFGS: 208 12:42:56 -482.256686 6.100988 BFGS: 209 12:42:56 -482.873456 6.833848 BFGS: 210 12:42:56 -483.475722 7.483030 BFGS: 211 12:42:56 -484.069375 7.941040 BFGS: 212 12:42:56 -484.599067 7.978414 BFGS: 213 12:42:56 -485.090756 7.603405 BFGS: 214 12:42:56 -485.602245 7.362522 BFGS: 215 12:42:57 -486.173804 7.826095 BFGS: 216 12:42:57 -486.850547 7.985274 BFGS: 217 12:42:57 -487.662476 7.726715 BFGS: 218 12:42:57 -488.348087 7.224531 BFGS: 219 12:42:57 -488.981538 6.713294 BFGS: 220 12:42:57 -489.579314 6.659691 BFGS: 221 12:42:57 -490.145700 6.353471 BFGS: 222 12:42:57 -490.680182 5.901582 BFGS: 223 12:42:57 -491.180055 5.362870 BFGS: 224 12:42:57 -491.640066 5.621064 BFGS: 225 12:42:57 -492.052337 6.740947 BFGS: 226 12:42:57 -492.412663 8.157435 BFGS: 227 12:42:57 -492.721797 10.472147 BFGS: 228 12:42:57 -492.979413 12.620670 BFGS: 229 12:42:57 -493.235555 14.263994 BFGS: 230 12:42:57 -493.542184 15.332557 BFGS: 231 12:42:57 -493.902378 16.041578 BFGS: 232 12:42:57 -494.326355 16.058906 BFGS: 233 12:42:57 -494.755259 16.052746 BFGS: 234 12:42:57 -495.171994 15.105677 BFGS: 235 12:42:57 -495.535427 14.183878 BFGS: 236 12:42:57 -495.891003 12.615946 BFGS: 237 12:42:57 -496.269072 10.449769 BFGS: 238 12:42:57 -496.679295 7.819574 BFGS: 239 12:42:58 -497.070891 4.978217 BFGS: 240 12:42:58 -497.317792 3.888029 BFGS: 241 12:42:58 -497.461979 2.965831 BFGS: 242 12:42:58 -497.587619 3.348992 BFGS: 243 12:42:58 -497.748358 3.310573 BFGS: 244 12:42:58 -497.906001 3.841052 BFGS: 245 12:42:58 -498.047987 4.244720 BFGS: 246 12:42:58 -498.189048 4.642211 BFGS: 247 12:42:58 -498.322432 5.012300 BFGS: 248 12:42:58 -498.450873 5.377385 BFGS: 249 12:42:58 -498.573508 5.716216 BFGS: 250 12:42:58 -498.696854 5.999562 BFGS: 251 12:42:58 -498.914999 6.104625 BFGS: 252 12:42:58 -499.121085 6.296526 BFGS: 253 12:42:58 -499.388518 6.579884 BFGS: 254 12:42:58 -499.717220 6.955336 BFGS: 255 12:42:58 -500.107002 7.396660 BFGS: 256 12:42:58 -500.548180 7.864857 BFGS: 257 12:42:58 -501.041310 8.362861 BFGS: 258 12:42:58 -501.577165 8.881657 BFGS: 259 12:42:58 -502.160032 9.391207 BFGS: 260 12:42:58 -502.784389 9.911488 BFGS: 261 12:42:58 -503.447179 10.433655 BFGS: 262 12:42:59 -504.144920 10.940610 BFGS: 263 12:42:59 -504.880604 11.444728 BFGS: 264 12:42:59 -505.646555 11.952286 BFGS: 265 12:42:59 -506.450805 12.433619 BFGS: 266 12:42:59 -507.282269 12.901134 BFGS: 267 12:42:59 -508.150793 13.339716 BFGS: 268 12:42:59 -509.042223 13.777187 BFGS: 269 12:42:59 -509.974801 14.183558 BFGS: 270 12:42:59 -510.772657 14.730483 BFGS: 271 12:42:59 -511.811816 15.121661 BFGS: 272 12:42:59 -512.816996 15.443923 BFGS: 273 12:42:59 -513.950052 16.017591 BFGS: 274 12:42:59 -515.027798 16.408086 BFGS: 275 12:42:59 -515.915126 17.070232 BFGS: 276 12:42:59 -517.116895 17.114499 BFGS: 277 12:42:59 -518.301650 17.223138 BFGS: 278 12:42:59 -519.496366 17.317742 BFGS: 279 12:42:59 -520.667214 17.184764 BFGS: 280 12:43:00 -521.845701 17.751905 BFGS: 281 12:43:00 -523.007793 17.961201 BFGS: 282 12:43:00 -524.181175 18.146488 BFGS: 283 12:43:00 -525.361451 18.330668 BFGS: 284 12:43:00 -526.541764 18.492228 BFGS: 285 12:43:00 -527.724209 18.652313 BFGS: 286 12:43:00 -528.904154 18.799284 BFGS: 287 12:43:01 -530.082865 18.930984 BFGS: 288 12:43:01 -531.254133 19.049865 BFGS: 289 12:43:01 -532.423610 19.147837 BFGS: 290 12:43:01 -533.575334 19.233396 BFGS: 291 12:43:01 -534.732663 19.309692 BFGS: 292 12:43:01 -535.853201 19.426718 BFGS: 293 12:43:01 -536.993260 19.429087 BFGS: 294 12:43:01 -538.085203 20.574343 BFGS: 295 12:43:01 -539.187166 20.663461 BFGS: 296 12:43:01 -540.256756 21.583407 BFGS: 297 12:43:01 -541.313934 21.788114 BFGS: 298 12:43:01 -542.353192 22.563598 BFGS: 299 12:43:01 -543.361554 22.759566 BFGS: 300 12:43:01 -544.363457 23.483672 BFGS: 301 12:43:01 -545.326233 23.687140 BFGS: 302 12:43:01 -546.282214 24.195458 BFGS: 303 12:43:02 -547.200496 24.543747 BFGS: 304 12:43:02 -548.104634 24.729658 BFGS: 305 12:43:02 -548.979318 25.280619 BFGS: 306 12:43:02 -549.833370 25.119507 BFGS: 307 12:43:02 -550.662574 25.770290 BFGS: 308 12:43:02 -551.465166 25.556699 BFGS: 309 12:43:02 -552.244124 25.980660 BFGS: 310 12:43:02 -552.998822 25.830139 BFGS: 311 12:43:02 -553.728778 26.038147 BFGS: 312 12:43:02 -554.437694 25.838847 BFGS: 313 12:43:02 -555.116696 25.995958 BFGS: 314 12:43:02 -555.783023 25.633484 BFGS: 315 12:43:02 -556.415391 25.683030 BFGS: 316 12:43:02 -557.034315 25.305848 BFGS: 317 12:43:02 -557.628769 25.140551 BFGS: 318 12:43:02 -558.206371 24.754434 BFGS: 319 12:43:02 -558.763893 24.342827 BFGS: 320 12:43:02 -559.304224 23.983229 BFGS: 321 12:43:02 -559.826298 23.323847 BFGS: 322 12:43:02 -560.332149 22.930644 BFGS: 323 12:43:02 -560.821085 22.106603 BFGS: 324 12:43:02 -561.296024 21.633987 BFGS: 325 12:43:02 -561.752482 20.678938 BFGS: 326 12:43:03 -562.196182 20.013024 BFGS: 327 12:43:03 -562.617461 19.132050 BFGS: 328 12:43:03 -563.024843 18.226357 BFGS: 329 12:43:03 -563.412240 17.378741 BFGS: 330 12:43:03 -563.781232 16.442987 BFGS: 331 12:43:03 -564.134598 15.479548 BFGS: 332 12:43:03 -564.464881 14.484835 BFGS: 333 12:43:03 -564.781007 13.432741 BFGS: 334 12:43:03 -565.068548 12.341925 BFGS: 335 12:43:03 -565.341830 11.181965 BFGS: 336 12:43:03 -565.581544 10.031827 BFGS: 337 12:43:03 -565.804849 8.774624 BFGS: 338 12:43:03 -565.993266 7.567753 BFGS: 339 12:43:03 -566.159842 6.255462 BFGS: 340 12:43:04 -566.294144 4.953641 BFGS: 341 12:43:04 -566.400144 3.973869 BFGS: 342 12:43:04 -566.474261 2.360394 BFGS: 343 12:43:04 -566.515550 2.203845 BFGS: 344 12:43:04 -566.528222 0.948994 BFGS: 345 12:43:04 -566.539530 1.340670 BFGS: 346 12:43:04 -566.564920 1.203624 BFGS: 347 12:43:04 -566.576720 0.766801 BFGS: 348 12:43:04 -566.580397 0.548882 BFGS: 349 12:43:04 -566.581757 0.479246 BFGS: 350 12:43:04 -566.582441 0.423678 BFGS: 351 12:43:04 -566.582673 0.323144 BFGS: 352 12:43:05 -566.582772 0.287914 BFGS: 353 12:43:05 -566.582914 0.202560 BFGS: 354 12:43:05 -566.583080 0.122712 BFGS: 355 12:43:05 -566.583213 0.095303 BFGS: 356 12:43:05 -566.583293 0.062403 BFGS: 357 12:43:05 -566.583326 0.028401 BFGS: 358 12:43:05 -566.583336 0.010231 BFGS: 359 12:43:05 -566.583338 0.007471 BFGS: 360 12:43:05 -566.583338 0.005588 BFGS: 361 12:43:05 -566.583338 0.004514 BFGS: 362 12:43:05 -566.583338 0.004443 BFGS: 363 12:43:05 -566.583339 0.004786 BFGS: 364 12:43:05 -566.583339 0.005320 BFGS: 365 12:43:06 -566.583339 0.005338 BFGS: 366 12:43:06 -566.583339 0.005738 BFGS: 367 12:43:06 -566.583339 0.005144 BFGS: 368 12:43:06 -566.583340 0.002342 BFGS: 369 12:43:06 -566.583340 0.000570 BFGS: 370 12:43:06 -566.583340 0.000118 BFGS: 371 12:43:06 -566.583340 0.000038 BFGS: 372 12:43:06 -566.583340 0.000016 BFGS: 373 12:43:06 -566.583340 0.000001 BFGS: 374 12:43:06 -566.583340 0.000000 BFGS: 375 12:43:06 -566.583340 0.000000 BFGS: 376 12:43:06 -566.583340 0.000000 BFGS: 377 12:43:06 -566.583340 0.000000 BFGS: 378 12:43:06 -566.583340 0.000000 Minimization converged after 378 steps. Maximum force component: 6.559510396521275e-09 eV/Angstrom Maximum stress component: 2.5697567713066743e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.58330648e-30 3.06224193e-01] [9.04717410e-30 7.12487915e-30 4.58436424e-01] [2.16425782e-29 1.86038511e-29 6.55666330e-01] [8.02918848e-30 0.00000000e+00 9.12258774e-01] [3.33333333e-01 6.66666667e-01 2.02232734e-01] [3.33333333e-01 6.66666667e-01 6.30701607e-01] [3.33333333e-01 6.66666667e-01 9.29913388e-01] [6.66666667e-01 3.33333333e-01 8.94609738e-01] [6.66666667e-01 3.33333333e-01 4.33451091e-01] [6.66666667e-01 3.33333333e-01 9.95595824e-02] [1.60441674e-29 0.00000000e+00 7.76082377e-01] [6.09268399e-30 3.95826619e-30 5.78685811e-01] [0.00000000e+00 0.00000000e+00 3.81138934e-01] [1.91899762e-30 1.78121979e-30 1.50881766e-01] [3.33333333e-01 6.66666667e-01 8.46401368e-01] [3.33333333e-01 6.66666667e-01 5.08288000e-01] [3.33333333e-01 6.66666667e-01 4.82056505e-02] [6.66666667e-01 3.33333333e-01 2.53694710e-01] [6.66666667e-01 3.33333333e-01 9.78109941e-01] [6.66666667e-01 3.33333333e-01 7.05457591e-01]] cellpar = Cell([[2.3012553162090423, 1.1168737477807913e-16, 6.441607275117154e-15], [-1.1506276581045212, 1.9929455644310425, 4.30867460845087e-16], [2.943859806048862e-14, 7.636025540044805e-15, 23.96719881590337]]) forces = [[-3.75204792e-24 -9.73237030e-25 -3.05469976e-09] [ 4.34160886e-24 1.12616219e-24 3.53468608e-09] [-1.13356703e-24 -2.94208272e-25 -9.23010635e-10] [-1.74215939e-24 -4.52062427e-25 -1.41846758e-09] [-5.06850337e-25 -1.31558176e-25 -4.12711202e-10] [-2.85855696e-24 -7.41650341e-25 -2.32739737e-09] [ 3.82801839e-24 9.92902693e-25 3.11642439e-09] [-6.21553713e-24 -1.61225218e-24 -5.06037706e-09] [-3.32014552e-25 -8.61206636e-26 -2.70306988e-10] [ 3.81270721e-24 9.88993127e-25 3.10410080e-09] [ 5.19716652e-24 1.34808377e-24 4.23123149e-09] [ 6.85651694e-24 1.77850004e-24 5.58217933e-09] [-2.35588629e-24 -6.11089151e-25 -1.91802595e-09] [-4.93914465e-24 -1.28119952e-24 -4.02119659e-09] [-2.49530293e-24 -6.47252186e-25 -2.03153090e-09] [-7.52974880e-24 -1.95313065e-24 -6.13029255e-09] [-1.30623755e-24 -3.38822633e-25 -1.06346284e-09] [ 8.05696116e-24 2.08988081e-24 6.55951040e-09] [ 1.72607888e-24 4.47724528e-25 1.40527330e-09] [ 1.34883959e-24 3.49785931e-25 1.09808389e-09]] stress = [-2.56975677e-10 -2.56975677e-10 -1.45356006e-10 3.48208851e-25 7.22516200e-25 1.92614739e-24] energy per atom = -28.329166979332665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0