element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:32:17 -405.380094 30.113673 BFGS: 1 15:32:17 -403.698047 29.574410 BFGS: 2 15:32:17 -402.029852 29.046490 BFGS: 3 15:32:17 -400.375359 28.529624 BFGS: 4 15:32:17 -398.734409 28.023542 BFGS: 5 15:32:17 -397.107274 27.527603 BFGS: 6 15:32:17 -395.492977 27.042321 BFGS: 7 15:32:17 -393.891762 26.567051 BFGS: 8 15:32:17 -392.303465 26.101541 BFGS: 9 15:32:17 -390.727821 25.645557 BFGS: 10 15:32:17 -389.164864 25.198863 BFGS: 11 15:32:17 -387.614339 24.761248 BFGS: 12 15:32:17 -386.076184 24.332478 BFGS: 13 15:32:17 -384.550548 23.912052 BFGS: 14 15:32:17 -383.036571 23.500385 BFGS: 15 15:32:17 -381.534339 23.096960 BFGS: 16 15:32:17 -380.043835 22.701582 BFGS: 17 15:32:17 -378.565057 22.314040 BFGS: 18 15:32:17 -377.097703 21.934164 BFGS: 19 15:32:17 -375.641746 21.561776 BFGS: 20 15:32:17 -374.196907 21.196704 BFGS: 21 15:32:17 -372.763854 20.838327 BFGS: 22 15:32:17 -371.340984 20.487418 BFGS: 23 15:32:17 -369.928924 20.143323 BFGS: 24 15:32:17 -368.527683 19.805884 BFGS: 25 15:32:17 -367.136870 19.474960 BFGS: 26 15:32:17 -365.756555 19.150392 BFGS: 27 15:32:17 -364.386715 18.832031 BFGS: 28 15:32:17 -363.027023 18.519749 BFGS: 29 15:32:17 -361.677393 18.213409 BFGS: 30 15:32:17 -360.337800 17.912874 BFGS: 31 15:32:17 -359.008090 17.618017 BFGS: 32 15:32:17 -357.688227 17.328701 BFGS: 33 15:32:17 -356.377933 17.044819 BFGS: 34 15:32:17 -355.077191 16.766243 BFGS: 35 15:32:17 -353.786001 16.492847 BFGS: 36 15:32:17 -352.504161 16.224527 BFGS: 37 15:32:17 -351.231531 15.961178 BFGS: 38 15:32:17 -349.968080 15.702682 BFGS: 39 15:32:17 -348.713682 15.448935 BFGS: 40 15:32:17 -347.469671 15.198985 BFGS: 41 15:32:17 -346.232999 14.954493 BFGS: 42 15:32:17 -345.005095 14.714450 BFGS: 43 15:32:17 -343.785951 14.478746 BFGS: 44 15:32:17 -342.575380 14.247306 BFGS: 45 15:32:17 -341.372914 12.734274 BFGS: 46 15:32:17 -340.179082 12.519234 BFGS: 47 15:32:17 -338.993752 12.308158 BFGS: 48 15:32:17 -337.816776 12.100958 BFGS: 49 15:32:17 -336.647692 11.897576 BFGS: 50 15:32:17 -335.486930 11.697904 BFGS: 51 15:32:17 -334.334004 11.501883 BFGS: 52 15:32:17 -333.189147 11.309287 BFGS: 53 15:32:17 -332.052073 11.120329 BFGS: 54 15:32:17 -330.922598 10.934799 BFGS: 55 15:32:18 -329.800687 10.752622 BFGS: 56 15:32:18 -328.686537 10.573712 BFGS: 57 15:32:18 -327.579960 10.398013 BFGS: 58 15:32:18 -326.480547 10.225469 BFGS: 59 15:32:18 -325.388564 10.056002 BFGS: 60 15:32:18 -324.303954 9.889548 BFGS: 61 15:32:18 -323.226643 9.726042 BFGS: 62 15:32:18 -322.156293 9.565441 BFGS: 63 15:32:18 -321.092962 9.407678 BFGS: 64 15:32:18 -320.036694 9.252690 BFGS: 65 15:32:18 -318.987722 9.100256 BFGS: 66 15:32:18 -317.945265 8.950668 BFGS: 67 15:32:18 -316.909675 8.803687 BFGS: 68 15:32:18 -315.880671 8.659273 BFGS: 69 15:32:18 -314.858337 8.517367 BFGS: 70 15:32:18 -313.842627 8.377920 BFGS: 71 15:32:18 -312.833437 8.240886 BFGS: 72 15:32:18 -311.830749 8.106211 BFGS: 73 15:32:18 -310.834473 7.973853 BFGS: 74 15:32:18 -309.844546 7.843764 BFGS: 75 15:32:18 -308.860895 7.715902 BFGS: 76 15:32:18 -307.883480 7.590221 BFGS: 77 15:32:18 -306.912231 7.466680 BFGS: 78 15:32:18 -305.947091 7.345237 BFGS: 79 15:32:18 -304.988358 7.225659 BFGS: 80 15:32:18 -304.035227 7.108303 BFGS: 81 15:32:18 -303.088058 6.992924 BFGS: 82 15:32:18 -302.146887 7.966463 BFGS: 83 15:32:18 -301.211278 6.767948 BFGS: 84 15:32:18 -300.281597 6.658275 BFGS: 85 15:32:18 -299.357636 6.550432 BFGS: 86 15:32:18 -298.439349 6.444384 BFGS: 87 15:32:18 -297.526702 6.340097 BFGS: 88 15:32:18 -296.619625 6.237537 BFGS: 89 15:32:18 -295.718032 6.136674 BFGS: 90 15:32:18 -294.821849 6.037477 BFGS: 91 15:32:18 -293.931121 5.939907 BFGS: 92 15:32:18 -293.045745 5.843942 BFGS: 93 15:32:18 -292.165722 5.749546 BFGS: 94 15:32:18 -291.291026 5.656688 BFGS: 95 15:32:18 -290.421456 5.565348 BFGS: 96 15:32:18 -289.557060 5.475493 BFGS: 97 15:32:18 -288.698471 5.386778 BFGS: 98 15:32:18 -287.844311 5.299828 BFGS: 99 15:32:18 -286.995174 5.214283 BFGS: 100 15:32:18 -286.150986 5.130116 BFGS: 101 15:32:18 -285.311799 5.047298 BFGS: 102 15:32:18 -284.477605 4.965803 BFGS: 103 15:32:18 -283.648135 4.885620 BFGS: 104 15:32:19 -282.823511 4.806716 BFGS: 105 15:32:19 -282.003764 4.729062 BFGS: 106 15:32:19 -281.188682 4.652645 BFGS: 107 15:32:19 -280.378289 4.577442 BFGS: 108 15:32:19 -279.572640 4.503424 BFGS: 109 15:32:19 -278.771499 4.430579 BFGS: 110 15:32:19 -277.975021 4.358877 BFGS: 111 15:32:19 -277.183041 4.288305 BFGS: 112 15:32:19 -276.395551 4.218840 BFGS: 113 15:32:19 -275.612621 4.150455 BFGS: 114 15:32:19 -274.833953 4.083151 BFGS: 115 15:32:19 -274.059817 4.016885 BFGS: 116 15:32:19 -273.289935 3.951654 BFGS: 117 15:32:19 -272.524826 3.887249 BFGS: 118 15:32:19 -271.763512 3.824036 BFGS: 119 15:32:19 -271.006525 3.761796 BFGS: 120 15:32:19 -270.253655 3.700521 BFGS: 121 15:32:19 -269.505083 3.640180 BFGS: 122 15:32:19 -268.760489 3.580777 BFGS: 123 15:32:19 -268.020124 3.522276 BFGS: 124 15:32:19 -267.283749 3.464674 BFGS: 125 15:32:19 -266.551439 3.407950 BFGS: 126 15:32:19 -265.823167 3.352087 BFGS: 127 15:32:19 -265.098793 3.297079 BFGS: 128 15:32:19 -264.378454 3.242898 BFGS: 129 15:32:19 -263.661928 3.189545 BFGS: 130 15:32:19 -262.949320 3.136994 BFGS: 131 15:32:19 -262.240573 3.085237 BFGS: 132 15:32:19 -261.535584 3.034259 BFGS: 133 15:32:19 -260.834392 2.984049 BFGS: 134 15:32:19 -260.136993 2.934588 BFGS: 135 15:32:19 -259.443265 2.885872 BFGS: 136 15:32:19 -258.753236 2.837881 BFGS: 137 15:32:19 -258.066883 2.790607 BFGS: 138 15:32:19 -257.384187 2.744035 BFGS: 139 15:32:19 -256.705045 2.698157 BFGS: 140 15:32:19 -256.029478 2.652960 BFGS: 141 15:32:19 -255.357487 2.608429 BFGS: 142 15:32:19 -254.690381 2.563968 BFGS: 143 15:32:19 -254.025338 2.520773 BFGS: 144 15:32:19 -253.363722 2.478215 BFGS: 145 15:32:19 -252.705550 2.436282 BFGS: 146 15:32:19 -252.050811 2.394961 BFGS: 147 15:32:19 -251.399458 2.354246 BFGS: 148 15:32:19 -250.751475 2.314124 BFGS: 149 15:32:19 -250.106836 2.274586 BFGS: 150 15:32:19 -249.465492 2.235624 BFGS: 151 15:32:19 -248.827412 2.197230 BFGS: 152 15:32:19 -248.192601 2.159390 BFGS: 153 15:32:19 -247.561015 2.122100 BFGS: 154 15:32:19 -246.932642 2.085349 BFGS: 155 15:32:19 -246.307458 2.049127 BFGS: 156 15:32:19 -245.685429 2.013426 BFGS: 157 15:32:19 -245.066536 1.978241 BFGS: 158 15:32:19 -244.450758 1.943560 BFGS: 159 15:32:19 -243.838070 1.909375 BFGS: 160 15:32:19 -243.228451 1.875680 BFGS: 161 15:32:19 -242.621871 1.842467 BFGS: 162 15:32:19 -242.018309 1.809728 BFGS: 163 15:32:19 -241.417747 1.777455 BFGS: 164 15:32:19 -240.820053 1.745646 BFGS: 165 15:32:19 -240.225522 1.714279 BFGS: 166 15:32:19 -239.633706 1.683367 BFGS: 167 15:32:19 -239.044968 1.652885 BFGS: 168 15:32:19 -238.459008 1.622839 BFGS: 169 15:32:19 -237.875978 1.593214 BFGS: 170 15:32:19 -237.295797 1.564006 BFGS: 171 15:32:19 -236.718374 1.535213 BFGS: 172 15:32:19 -236.144893 1.506433 BFGS: 173 15:32:19 -235.572940 1.478465 BFGS: 174 15:32:20 -235.003899 1.450881 BFGS: 175 15:32:20 -234.437588 1.423682 BFGS: 176 15:32:20 -233.873943 1.396867 BFGS: 177 15:32:20 -233.313131 1.370418 BFGS: 178 15:32:20 -232.754856 1.344345 BFGS: 179 15:32:20 -232.199305 1.318632 BFGS: 180 15:32:20 -231.646474 1.293272 BFGS: 181 15:32:20 -231.096143 1.268271 BFGS: 182 15:32:20 -230.548497 1.243611 BFGS: 183 15:32:20 -230.003472 1.219292 BFGS: 184 15:32:20 -229.460142 1.081421 BFGS: 185 15:32:20 -228.920227 1.058421 BFGS: 186 15:32:20 -228.382868 1.035743 BFGS: 187 15:32:20 -227.847927 1.013388 BFGS: 188 15:32:20 -227.316325 1.102644 BFGS: 189 15:32:20 -226.785712 0.969605 BFGS: 190 15:32:20 -226.258983 1.058198 BFGS: 191 15:32:20 -225.733204 0.927047 BFGS: 192 15:32:20 -225.210697 0.906208 BFGS: 193 15:32:20 -224.690541 0.885663 BFGS: 194 15:32:20 -224.172769 0.865404 BFGS: 195 15:32:20 -223.658209 0.952293 BFGS: 196 15:32:20 -223.144466 0.825723 BFGS: 197 15:32:20 -222.634585 0.911924 BFGS: 198 15:32:20 -222.125435 0.787144 BFGS: 199 15:32:20 -221.619444 0.768252 BFGS: 200 15:32:20 -221.115782 0.749620 BFGS: 201 15:32:20 -220.614341 0.731249 BFGS: 202 15:32:20 -220.115174 0.713132 BFGS: 203 15:32:20 -219.618282 0.695264 BFGS: 204 15:32:20 -219.123643 0.677642 BFGS: 205 15:32:20 -218.631244 0.660261 BFGS: 206 15:32:20 -218.141858 0.771745 BFGS: 207 15:32:20 -217.652936 0.626222 BFGS: 208 15:32:20 -217.167083 0.609551 BFGS: 209 15:32:20 -216.684298 0.717181 BFGS: 210 15:32:20 -216.201906 0.576889 BFGS: 211 15:32:20 -215.722495 0.560896 BFGS: 212 15:32:20 -215.246275 0.544740 BFGS: 213 15:32:20 -214.771043 0.529198 BFGS: 214 15:32:20 -214.299269 0.630720 BFGS: 215 15:32:20 -213.826888 0.498743 BFGS: 216 15:32:20 -213.357929 0.483826 BFGS: 217 15:32:20 -212.892352 0.582015 BFGS: 218 15:32:20 -212.427454 0.566231 BFGS: 219 15:32:20 -211.963273 0.440286 BFGS: 220 15:32:20 -211.502422 0.426166 BFGS: 221 15:32:20 -211.043580 0.412237 BFGS: 222 15:32:20 -210.586731 0.398497 BFGS: 223 15:32:20 -210.131858 0.384943 BFGS: 224 15:32:20 -209.680233 0.476014 BFGS: 225 15:32:20 -209.227987 0.358385 BFGS: 226 15:32:20 -208.778968 0.345374 BFGS: 227 15:32:20 -208.331870 0.332540 BFGS: 228 15:32:20 -207.886683 0.319879 BFGS: 229 15:32:20 -207.443401 0.307390 BFGS: 230 15:32:20 -207.001981 0.295070 BFGS: 231 15:32:20 -206.562444 0.282917 BFGS: 232 15:32:20 -206.126066 0.366884 BFGS: 233 15:32:20 -205.688956 0.259099 BFGS: 234 15:32:20 -205.255412 0.115130 BFGS: 235 15:32:20 -204.909698 0.106430 BFGS: 236 15:32:20 -204.478547 0.226826 BFGS: 237 15:32:20 -204.050145 0.085101 BFGS: 238 15:32:20 -203.793009 0.208919 BFGS: 239 15:32:20 -203.367500 0.068462 BFGS: 240 15:32:20 -203.160470 0.063472 BFGS: 241 15:32:20 -202.737107 0.053337 BFGS: 242 15:32:20 -202.315505 0.043345 BFGS: 243 15:32:20 -201.895081 0.160738 BFGS: 244 15:32:20 -201.476953 0.150393 BFGS: 245 15:32:20 -201.060557 0.140188 BFGS: 246 15:32:21 -200.646490 0.004765 BFGS: 247 15:32:21 -200.631937 0.004435 BFGS: 248 15:32:21 -200.436591 0.000022 BFGS: 249 15:32:21 -200.435633 0.000000 BFGS: 250 15:32:21 -200.435628 0.000000 BFGS: 251 15:32:21 -200.435631 0.000000 BFGS: 252 15:32:21 -200.435650 0.000000 BFGS: 253 15:32:21 -200.435634 0.000000 BFGS: 254 15:32:21 -200.435627 0.000000 BFGS: 255 15:32:21 -200.435633 0.000000 BFGS: 256 15:32:21 -200.435634 0.000000 BFGS: 257 15:32:21 -200.435635 0.000000 BFGS: 258 15:32:21 -200.435633 0.000000 BFGS: 259 15:32:21 -200.435635 0.000000 BFGS: 260 15:32:21 -200.435635 0.000000 BFGS: 261 15:32:21 -200.435633 0.000000 BFGS: 262 15:32:21 -200.435635 0.000000 BFGS: 263 15:32:21 -200.435633 0.000000 BFGS: 264 15:32:21 -200.435635 0.000000 BFGS: 265 15:32:21 -200.435011 0.125036 BFGS: 266 15:32:21 -200.023538 0.009240 BFGS: 267 15:32:21 -200.051221 0.115845 BFGS: 268 15:32:21 -200.025629 0.009194 BFGS: 269 15:32:21 -200.026920 0.115267 BFGS: 270 15:32:21 -200.025770 0.009190 BFGS: 271 15:32:21 -200.025264 0.115228 BFGS: 272 15:32:21 -200.025780 0.009190 BFGS: 273 15:32:21 -200.025152 0.115225 BFGS: 274 15:32:21 -200.025781 0.009190 BFGS: 275 15:32:21 -200.025782 0.009190 BFGS: 276 15:32:21 -200.025145 0.115225 BFGS: 277 15:32:21 -200.025775 0.009190 BFGS: 278 15:32:21 -200.025776 0.009190 BFGS: 279 15:32:21 -200.025139 0.115224 BFGS: 280 15:32:21 -200.025132 0.115224 BFGS: 281 15:32:21 -199.615354 0.018301 BFGS: 282 15:32:21 -199.670944 0.129315 BFGS: 283 15:32:21 -199.622319 0.018147 BFGS: 284 15:32:21 -199.628372 0.018014 BFGS: 285 15:32:21 -200.038842 0.008899 BFGS: 286 15:32:21 -200.441246 0.000126 BFGS: 287 15:32:21 -200.435602 0.000001 BFGS: 288 15:32:21 -200.435010 0.125036 BFGS: 289 15:32:21 -200.435602 0.000001 BFGS: 290 15:32:21 -200.435602 0.000001 BFGS: 291 15:32:21 -200.435602 0.000001 BFGS: 292 15:32:21 -200.434980 0.125035 BFGS: 293 15:32:21 -200.435576 0.000001 BFGS: 294 15:32:21 -200.435576 0.000001 BFGS: 295 15:32:21 -200.435576 0.000001 BFGS: 296 15:32:21 -200.435576 0.000001 BFGS: 297 15:32:21 -200.435576 0.000001 BFGS: 298 15:32:21 -200.435576 0.000001 BFGS: 299 15:32:21 -200.435576 0.000001 BFGS: 300 15:32:21 -200.435576 0.000001 BFGS: 301 15:32:21 -200.435576 0.000001 BFGS: 302 15:32:21 -200.435576 0.000001 BFGS: 303 15:32:21 -200.434954 0.125034 BFGS: 304 15:32:21 -200.434924 0.125034 BFGS: 305 15:32:21 -200.022811 0.115169 BFGS: 306 15:32:21 -199.613047 0.018352 BFGS: 307 15:32:21 -199.669376 0.017109 BFGS: 308 15:32:21 -200.080001 0.007980 BFGS: 309 15:32:21 -200.440372 0.000107 BFGS: 310 15:32:21 -200.435606 0.000001 BFGS: 311 15:32:21 -200.435633 0.000000 BFGS: 312 15:32:21 -200.435630 0.000000 BFGS: 313 15:32:21 -200.435632 0.000000 BFGS: 314 15:32:21 -200.435652 0.000000 BFGS: 315 15:32:22 -200.435635 0.000000 BFGS: 316 15:32:22 -200.435625 0.000000 BFGS: 317 15:32:22 -200.435630 0.000000 BFGS: 318 15:32:22 -200.435665 0.000001 BFGS: 319 15:32:22 -200.435010 0.125036 BFGS: 320 15:32:22 -200.435603 0.000001 BFGS: 321 15:32:22 -200.435603 0.000001 BFGS: 322 15:32:22 -200.434981 0.125035 BFGS: 323 15:32:22 -200.435574 0.000001 BFGS: 324 15:32:22 -200.434952 0.125034 BFGS: 325 15:32:22 -200.434920 0.125034 BFGS: 326 15:32:22 -200.023448 0.009242 BFGS: 327 15:32:22 -200.051774 0.008611 BFGS: 328 15:32:22 -200.439088 0.000078 BFGS: 329 15:32:22 -200.435614 0.000000 BFGS: 330 15:32:22 -200.435633 0.000000 BFGS: 331 15:32:22 -200.435630 0.000000 BFGS: 332 15:32:22 -200.435010 0.125036 BFGS: 333 15:32:22 -200.435008 0.125036 BFGS: 334 15:32:22 -200.023533 0.009240 BFGS: 335 15:32:22 -200.051854 0.008610 BFGS: 336 15:32:22 -200.438494 0.125119 BFGS: 337 15:32:22 -200.076738 0.008054 BFGS: 338 15:32:22 -200.098603 0.007564 BFGS: 339 15:32:22 -200.437161 0.000034 BFGS: 340 15:32:22 -200.435630 0.000000 BFGS: 341 15:32:22 -200.435634 0.000000 BFGS: 342 15:32:22 -200.435654 0.000000 BFGS: 343 15:32:22 -200.435636 0.000000 BFGS: 344 15:32:22 -200.435632 0.000000 BFGS: 345 15:32:22 -200.435633 0.000000 BFGS: 346 15:32:22 -200.435634 0.000000 BFGS: 347 15:32:22 -200.435634 0.000000 BFGS: 348 15:32:22 -200.435635 0.000000 BFGS: 349 15:32:22 -200.435633 0.000000 BFGS: 350 15:32:22 -200.435635 0.000000 BFGS: 351 15:32:22 -200.435633 0.000000 BFGS: 352 15:32:22 -200.435635 0.000000 BFGS: 353 15:32:22 -200.435633 0.000000 BFGS: 354 15:32:22 -200.435635 0.000000 BFGS: 355 15:32:22 -200.435633 0.000000 BFGS: 356 15:32:22 -200.435635 0.000000 BFGS: 357 15:32:22 -200.435010 0.125036 BFGS: 358 15:32:22 -200.023538 0.009240 BFGS: 359 15:32:22 -200.051857 0.008609 BFGS: 360 15:32:22 -200.438977 0.000075 BFGS: 361 15:32:22 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9917 15:34:30 -200.431577 0.124953 BFGS: 9918 15:34:30 -200.020116 0.009316 BFGS: 9919 15:34:30 -200.048669 0.008681 BFGS: 9920 15:34:30 -200.439073 0.000077 BFGS: 9921 15:34:30 -200.435616 0.000000 BFGS: 9922 15:34:30 -200.435635 0.000000 BFGS: 9923 15:34:30 -200.435632 0.000000 BFGS: 9924 15:34:30 -200.435635 0.000000 BFGS: 9925 15:34:30 -200.435655 0.000000 BFGS: 9926 15:34:30 -200.435637 0.000000 BFGS: 9927 15:34:30 -200.435633 0.000000 BFGS: 9928 15:34:30 -200.435633 0.000000 BFGS: 9929 15:34:30 -200.435634 0.000000 BFGS: 9930 15:34:30 -200.435013 0.125035 BFGS: 9931 15:34:30 -200.023538 0.009240 BFGS: 9932 15:34:30 -200.051856 0.008609 BFGS: 9933 15:34:30 -200.438356 0.125116 BFGS: 9934 15:34:30 -200.076734 0.008054 BFGS: 9935 15:34:30 -200.098593 0.007564 BFGS: 9936 15:34:30 -200.437192 0.000035 BFGS: 9937 15:34:30 -200.435627 0.000000 BFGS: 9938 15:34:30 -200.435009 0.125036 BFGS: 9939 15:34:30 -200.435627 0.000000 BFGS: 9940 15:34:30 -200.435627 0.000000 BFGS: 9941 15:34:30 -200.435005 0.125036 BFGS: 9942 15:34:30 -200.435626 0.000000 BFGS: 9943 15:34:30 -200.435626 0.000000 BFGS: 9944 15:34:30 -200.435004 0.125035 BFGS: 9945 15:34:30 -200.435621 0.000000 BFGS: 9946 15:34:30 -200.435621 0.000000 BFGS: 9947 15:34:30 -200.435621 0.000000 BFGS: 9948 15:34:30 -200.435621 0.000000 BFGS: 9949 15:34:30 -200.434999 0.125035 BFGS: 9950 15:34:30 -200.435617 0.000000 BFGS: 9951 15:34:30 -200.435617 0.000000 BFGS: 9952 15:34:30 -200.435617 0.000000 BFGS: 9953 15:34:30 -200.435617 0.000000 BFGS: 9954 15:34:30 -200.435617 0.000000 BFGS: 9955 15:34:30 -200.435617 0.000000 BFGS: 9956 15:34:31 -200.434995 0.125035 BFGS: 9957 15:34:31 -200.435616 0.000000 BFGS: 9958 15:34:31 -200.435616 0.000000 BFGS: 9959 15:34:31 -200.435616 0.000000 BFGS: 9960 15:34:31 -200.435616 0.000000 BFGS: 9961 15:34:31 -200.435616 0.000000 BFGS: 9962 15:34:31 -200.435616 0.000000 BFGS: 9963 15:34:31 -200.435616 0.000000 BFGS: 9964 15:34:31 -200.435616 0.000000 BFGS: 9965 15:34:31 -200.434994 0.125035 BFGS: 9966 15:34:31 -200.434990 0.125035 BFGS: 9967 15:34:31 -200.023514 0.009241 BFGS: 9968 15:34:31 -200.051837 0.008610 BFGS: 9969 15:34:31 -200.438513 0.125120 BFGS: 9970 15:34:31 -200.076726 0.008054 BFGS: 9971 15:34:31 -200.098595 0.007564 BFGS: 9972 15:34:31 -200.437219 0.000036 BFGS: 9973 15:34:31 -200.435623 0.000000 BFGS: 9974 15:34:31 -200.435633 0.000000 BFGS: 9975 15:34:31 -200.435009 0.125036 BFGS: 9976 15:34:31 -200.435004 0.125036 BFGS: 9977 15:34:31 -200.022894 0.115171 BFGS: 9978 15:34:31 -199.613127 0.018350 BFGS: 9979 15:34:31 -199.669448 0.017107 BFGS: 9980 15:34:31 -200.080076 0.007979 BFGS: 9981 15:34:31 -200.439759 0.125150 BFGS: 9982 15:34:31 -200.101625 0.007496 BFGS: 9983 15:34:31 -200.120733 0.007069 BFGS: 9984 15:34:31 -200.437113 0.000033 BFGS: 9985 15:34:31 -200.435625 0.000000 BFGS: 9986 15:34:31 -200.435636 0.000000 BFGS: 9987 15:34:31 -200.435634 0.000000 BFGS: 9988 15:34:31 -200.435633 0.000000 BFGS: 9989 15:34:31 -200.435635 0.000000 BFGS: 9990 15:34:31 -200.435633 0.000000 BFGS: 9991 15:34:31 -200.435635 0.000000 BFGS: 9992 15:34:31 -200.435633 0.000000 BFGS: 9993 15:34:31 -200.435635 0.000000 BFGS: 9994 15:34:31 -200.435633 0.000000 BFGS: 9995 15:34:31 -200.435635 0.000000 BFGS: 9996 15:34:31 -200.435635 0.000000 BFGS: 9997 15:34:31 -200.435633 0.000000 BFGS: 9998 15:34:31 -200.435635 0.000000 BFGS: 9999 15:34:31 -200.435011 0.125036 BFGS: 10000 15:34:31 -200.023538 0.009240 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.1385403054320036e-28 eV/Angstrom Maximum stress component: 8.853581878485242e-05 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [8.80963713e-31 2.50000000e-01 5.00000000e-01] [2.04200652e-29 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 4.30117323e-31] [7.50000000e-01 5.00000000e-01 2.00926235e-29] [5.00000000e-01 2.05010542e-29 7.50000000e-01] [5.00000000e-01 8.67463508e-31 2.50000000e-01]] cellpar = Cell([[13.64082000693041, -1.8576734168682344e-32, 3.789317632895803e-32], [-4.341047482416337e-30, 13.64082000693041, 4.454835726351725e-16], [-6.836910542353413e-30, 4.454835726351717e-16, 13.64082000693041]]) forces = [[ 3.40755805e-29 -4.64057879e-62 9.46594104e-62] [ 1.09400548e-28 -1.48987003e-61 3.03906528e-61] [ 6.22114347e-59 -1.95486225e-28 -6.38421310e-45] [-8.96072959e-59 2.81571902e-28 9.19560970e-45] [-1.57306667e-58 1.02498834e-44 3.13854031e-28] [ 8.71928383e-59 -5.68136395e-45 -1.73964806e-28] [-1.99761488e-59 6.27708061e-29 2.04997668e-45] [ 6.27821819e-60 -1.97279676e-29 -6.44278386e-46] [ 1.20161257e-28 -1.63641463e-61 3.33798973e-61] [ 3.04886773e-29 -4.15209681e-62 8.46952619e-62] [ 8.09005716e-60 -5.27136862e-46 -1.61410644e-29] [ 4.94392382e-59 -3.22139193e-45 -9.86398382e-29]] stress = [ 8.85358188e-05 8.85358188e-05 8.85358188e-05 -1.24349516e-20 1.72076349e-35 2.61345657e-52] energy per atom = -16.66862820020395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0