element(s): ['Ca', 'Si'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2876', '3.153769', '0.46019257'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.58519257]] spacegroup = 141 cell = [[4.2876, 0, 0], [0, 4.2876, 0], [0, 0, 13.5221]] ========================================= Step Time Energy fmax BFGS: 0 16:13:40 -353.310462 28.920146 BFGS: 1 16:13:40 -352.075786 28.411247 BFGS: 2 16:13:40 -350.812726 28.957559 BFGS: 3 16:13:40 -349.506273 27.462752 BFGS: 4 16:13:40 -348.267671 27.005528 BFGS: 5 16:13:40 -347.021172 26.566126 BFGS: 6 16:13:40 -345.775722 26.608299 BFGS: 7 16:13:40 -344.510219 25.727686 BFGS: 8 16:13:40 -343.286487 25.320968 BFGS: 9 16:13:40 -342.069404 25.915993 BFGS: 10 16:13:40 -340.830150 24.529720 BFGS: 11 16:13:40 -339.659679 25.118936 BFGS: 12 16:13:40 -338.451209 24.728371 BFGS: 13 16:13:40 -337.246667 24.349829 BFGS: 14 16:13:40 -336.048720 23.448024 BFGS: 15 16:13:40 -334.890989 22.662030 BFGS: 16 16:13:40 -333.763323 23.265961 BFGS: 17 16:13:40 -332.599342 21.968051 BFGS: 18 16:13:40 -331.495086 21.628221 BFGS: 19 16:13:40 -330.389318 21.300821 BFGS: 20 16:13:40 -329.287072 21.204387 BFGS: 21 16:13:40 -328.179177 20.893623 BFGS: 22 16:13:40 -327.081108 20.373687 BFGS: 23 16:13:40 -326.004739 20.077836 BFGS: 24 16:13:40 -324.936794 19.999742 BFGS: 25 16:13:40 -323.866402 19.506926 BFGS: 26 16:13:40 -322.818190 19.229642 BFGS: 27 16:13:40 -321.778808 18.958386 BFGS: 28 16:13:40 -320.748824 18.692602 BFGS: 29 16:13:40 -319.727811 18.432473 BFGS: 30 16:13:40 -318.716107 18.177552 BFGS: 31 16:13:40 -317.713700 17.927673 BFGS: 32 16:13:40 -316.720672 17.682599 BFGS: 33 16:13:40 -315.736619 17.631679 BFGS: 34 16:13:40 -314.751783 17.207352 BFGS: 35 16:13:40 -313.787000 16.975563 BFGS: 36 16:13:40 -312.830904 16.748392 BFGS: 37 16:13:40 -311.883002 16.525693 BFGS: 38 16:13:40 -310.943538 16.307280 BFGS: 39 16:13:40 -310.012499 16.093011 BFGS: 40 16:13:40 -309.089747 15.882776 BFGS: 41 16:13:40 -308.175241 15.676461 BFGS: 42 16:13:40 -307.268947 15.473959 BFGS: 43 16:13:40 -306.370685 15.441900 BFGS: 44 16:13:40 -305.472047 15.080511 BFGS: 45 16:13:40 -304.590612 14.888384 BFGS: 46 16:13:40 -303.716593 14.699928 BFGS: 47 16:13:40 -302.850132 14.514978 BFGS: 48 16:13:40 -301.991094 14.333423 BFGS: 49 16:13:40 -301.139150 13.719425 BFGS: 50 16:13:40 -300.317536 13.543972 BFGS: 51 16:13:40 -299.500788 13.373069 BFGS: 52 16:13:40 -298.689822 13.461818 BFGS: 53 16:13:40 -297.867059 13.040908 BFGS: 54 16:13:40 -297.064902 12.877795 BFGS: 55 16:13:40 -296.268195 12.966664 BFGS: 56 16:13:40 -295.459968 12.560863 BFGS: 57 16:13:40 -294.671628 12.405195 BFGS: 58 16:13:40 -293.889013 12.253077 BFGS: 59 16:13:40 -293.112267 12.104281 BFGS: 60 16:13:40 -292.341739 11.958430 BFGS: 61 16:13:40 -291.577484 11.815338 BFGS: 62 16:13:40 -290.819669 11.674853 BFGS: 63 16:13:40 -290.068222 11.536870 BFGS: 64 16:13:40 -289.323197 11.401228 BFGS: 65 16:13:40 -288.584426 11.655189 BFGS: 66 16:13:40 -287.819860 11.132013 BFGS: 67 16:13:40 -287.082417 10.997327 BFGS: 68 16:13:41 -286.349353 10.866268 BFGS: 69 16:13:41 -285.621515 10.738212 BFGS: 70 16:13:41 -284.899228 10.825450 BFGS: 71 16:13:41 -284.166772 10.488317 BFGS: 72 16:13:41 -283.451853 10.573708 BFGS: 73 16:13:41 -282.726681 10.243817 BFGS: 74 16:13:41 -282.018569 10.123983 BFGS: 75 16:13:41 -281.315608 10.006821 BFGS: 76 16:13:41 -280.617938 9.892080 BFGS: 77 16:13:41 -279.925650 9.779541 BFGS: 78 16:13:41 -279.239146 9.864388 BFGS: 79 16:13:41 -278.543254 9.559007 BFGS: 80 16:13:41 -277.863771 9.641686 BFGS: 81 16:13:41 -277.174779 9.209157 BFGS: 82 16:13:41 -276.509107 9.104415 BFGS: 83 16:13:41 -275.847891 9.002286 BFGS: 84 16:13:41 -275.191337 8.902416 BFGS: 85 16:13:41 -274.539793 8.804558 BFGS: 86 16:13:41 -273.893217 8.708540 BFGS: 87 16:13:41 -273.251786 8.614227 BFGS: 88 16:13:41 -272.615900 8.520949 BFGS: 89 16:13:41 -271.984456 8.429821 BFGS: 90 16:13:41 -271.358346 8.340164 BFGS: 91 16:13:41 -270.737051 8.251942 BFGS: 92 16:13:41 -270.120723 8.165113 BFGS: 93 16:13:41 -269.509311 8.079638 BFGS: 94 16:13:41 -268.902909 7.995291 BFGS: 95 16:13:41 -268.301132 7.912456 BFGS: 96 16:13:41 -267.704141 7.830875 BFGS: 97 16:13:41 -267.111721 7.750530 BFGS: 98 16:13:41 -266.523990 7.671391 BFGS: 99 16:13:41 -265.940898 7.593431 BFGS: 100 16:13:41 -265.362229 7.516632 BFGS: 101 16:13:42 -264.788065 7.440969 BFGS: 102 16:13:42 -264.218379 7.366418 BFGS: 103 16:13:42 -263.653120 6.882244 BFGS: 104 16:13:42 -263.116197 6.809405 BFGS: 105 16:13:42 -262.582552 6.738573 BFGS: 106 16:13:42 -262.052515 6.669398 BFGS: 107 16:13:42 -261.526234 6.601642 BFGS: 108 16:13:42 -261.003769 6.535146 BFGS: 109 16:13:42 -260.485226 6.469783 BFGS: 110 16:13:42 -259.970755 6.405316 BFGS: 111 16:13:42 -259.460008 6.342008 BFGS: 112 16:13:42 -258.953163 6.279647 BFGS: 113 16:13:42 -258.450196 6.218198 BFGS: 114 16:13:42 -257.951027 6.157638 BFGS: 115 16:13:42 -257.455676 6.097932 BFGS: 116 16:13:42 -256.964084 6.039059 BFGS: 117 16:13:42 -256.476360 5.980941 BFGS: 118 16:13:42 -255.992152 5.923691 BFGS: 119 16:13:42 -255.511580 5.867221 BFGS: 120 16:13:42 -255.034575 5.811523 BFGS: 121 16:13:42 -254.561118 5.756578 BFGS: 122 16:13:42 -254.091205 5.702366 BFGS: 123 16:13:42 -253.624768 5.648879 BFGS: 124 16:13:42 -253.161737 5.596106 BFGS: 125 16:13:42 -252.702101 5.544030 BFGS: 126 16:13:42 -252.245843 5.492637 BFGS: 127 16:13:42 -251.792877 5.441918 BFGS: 128 16:13:42 -251.343202 5.391861 BFGS: 129 16:13:42 -250.896773 5.342451 BFGS: 130 16:13:42 -250.453536 5.293679 BFGS: 131 16:13:42 -250.013461 5.245533 BFGS: 132 16:13:42 -249.576539 5.198003 BFGS: 133 16:13:42 -249.142710 5.151076 BFGS: 134 16:13:42 -248.711930 5.104743 BFGS: 135 16:13:42 -248.284198 5.058993 BFGS: 136 16:13:42 -247.859425 5.013819 BFGS: 137 16:13:42 -247.437637 4.969205 BFGS: 138 16:13:42 -247.018786 4.925147 BFGS: 139 16:13:42 -246.602796 4.881632 BFGS: 140 16:13:42 -246.189695 4.838652 BFGS: 141 16:13:42 -245.779436 4.796198 BFGS: 142 16:13:42 -245.371933 4.754263 BFGS: 143 16:13:42 -244.967246 4.712834 BFGS: 144 16:13:43 -244.565289 4.671903 BFGS: 145 16:13:43 -244.166028 4.631466 BFGS: 146 16:13:43 -243.769458 4.591512 BFGS: 147 16:13:43 -243.375534 4.552033 BFGS: 148 16:13:43 -242.984231 4.513022 BFGS: 149 16:13:43 -242.595514 4.474471 BFGS: 150 16:13:43 -242.209347 4.436371 BFGS: 151 16:13:43 -241.825736 4.398715 BFGS: 152 16:13:43 -241.444625 4.361498 BFGS: 153 16:13:43 -241.065990 4.324712 BFGS: 154 16:13:43 -240.690067 4.288193 BFGS: 155 16:13:43 -240.316297 4.252260 BFGS: 156 16:13:43 -239.944963 4.216733 BFGS: 157 16:13:44 -239.575989 4.181608 BFGS: 158 16:13:44 -239.209359 4.146880 BFGS: 159 16:13:44 -238.845075 4.112540 BFGS: 160 16:13:44 -238.483059 4.078587 BFGS: 161 16:13:44 -238.123369 4.045009 BFGS: 162 16:13:44 -237.765904 4.011805 BFGS: 163 16:13:44 -237.410684 3.978969 BFGS: 164 16:13:44 -237.057779 3.946471 BFGS: 165 16:13:44 -236.706928 3.914351 BFGS: 166 16:13:44 -236.358249 3.882580 BFGS: 167 16:13:44 -236.011706 3.851156 BFGS: 168 16:13:44 -235.667294 3.820071 BFGS: 169 16:13:45 -235.324958 3.789321 BFGS: 170 16:13:45 -234.984689 3.758902 BFGS: 171 16:13:45 -234.646469 3.728806 BFGS: 172 16:13:45 -234.310292 3.699031 BFGS: 173 16:13:45 -233.976775 3.669409 BFGS: 174 16:13:45 -233.644594 3.640281 BFGS: 175 16:13:45 -233.314380 3.611452 BFGS: 176 16:13:45 -232.986107 3.582922 BFGS: 177 16:13:45 -232.659791 3.554685 BFGS: 178 16:13:45 -232.335370 3.526739 BFGS: 179 16:13:45 -232.012831 3.499081 BFGS: 180 16:13:45 -231.692152 3.471706 BFGS: 181 16:13:45 -231.373338 3.444611 BFGS: 182 16:13:46 -231.056432 3.417708 BFGS: 183 16:13:46 -230.741249 3.391161 BFGS: 184 16:13:46 -230.427837 3.364884 BFGS: 185 16:13:46 -230.116233 3.338871 BFGS: 186 16:13:46 -229.806385 3.313119 BFGS: 187 16:13:46 -229.498266 3.287624 BFGS: 188 16:13:46 -229.191871 3.262382 BFGS: 189 16:13:46 -228.887200 3.237389 BFGS: 190 16:13:46 -228.584210 3.212643 BFGS: 191 16:13:46 -228.282885 3.188140 BFGS: 192 16:13:46 -227.983211 3.163877 BFGS: 193 16:13:46 -227.685217 3.139848 BFGS: 194 16:13:46 -227.388805 3.116054 BFGS: 195 16:13:46 -227.094032 3.092488 BFGS: 196 16:13:46 -226.800824 3.069151 BFGS: 197 16:13:46 -226.509224 3.046036 BFGS: 198 16:13:46 -226.219158 3.023143 BFGS: 199 16:13:46 -225.930664 3.000467 BFGS: 200 16:13:46 -225.643700 2.978005 BFGS: 201 16:13:47 -225.358238 2.955757 BFGS: 202 16:13:47 -225.074284 2.933716 BFGS: 203 16:13:47 -224.791839 2.911882 BFGS: 204 16:13:47 -224.510851 2.890252 BFGS: 205 16:13:47 -224.231330 2.868823 BFGS: 206 16:13:47 -223.953265 2.847593 BFGS: 207 16:13:47 -223.676595 2.826559 BFGS: 208 16:13:47 -223.401400 2.805717 BFGS: 209 16:13:47 -223.127574 2.785068 BFGS: 210 16:13:47 -222.855139 2.764606 BFGS: 211 16:13:47 -222.584111 2.744330 BFGS: 212 16:13:47 -222.314650 2.724227 BFGS: 213 16:13:47 -222.046341 2.704313 BFGS: 214 16:13:47 -221.779367 2.684580 BFGS: 215 16:13:47 -221.514116 2.664963 BFGS: 216 16:13:47 -221.250870 2.593910 BFGS: 217 16:13:47 -220.992587 2.574270 BFGS: 218 16:13:47 -220.735127 2.555183 BFGS: 219 16:13:47 -220.478920 2.536338 BFGS: 220 16:13:47 -220.223985 2.517704 BFGS: 221 16:13:47 -219.970313 2.499260 BFGS: 222 16:13:47 -219.717885 2.480995 BFGS: 223 16:13:48 -219.466666 2.462902 BFGS: 224 16:13:48 -219.216712 2.444971 BFGS: 225 16:13:48 -218.968001 2.427198 BFGS: 226 16:13:48 -218.720478 2.409583 BFGS: 227 16:13:48 -218.474159 2.392122 BFGS: 228 16:13:48 -218.229020 2.374811 BFGS: 229 16:13:48 -217.985076 2.357651 BFGS: 230 16:13:48 -217.742310 2.340636 BFGS: 231 16:13:48 -217.500729 2.323766 BFGS: 232 16:13:48 -217.260258 2.307041 BFGS: 233 16:13:48 -217.020928 2.290459 BFGS: 234 16:13:48 -216.782758 2.274015 BFGS: 235 16:13:48 -216.545713 2.257708 BFGS: 236 16:13:48 -216.309791 2.241540 BFGS: 237 16:13:49 -216.074922 2.225509 BFGS: 238 16:13:49 -215.842072 2.209212 BFGS: 239 16:13:49 -215.609399 2.193455 BFGS: 240 16:13:49 -215.377810 2.177830 BFGS: 241 16:13:49 -215.147293 2.162332 BFGS: 242 16:13:49 -214.917821 2.146963 BFGS: 243 16:13:49 -214.689344 2.088808 BFGS: 244 16:13:49 -214.465835 2.074228 BFGS: 245 16:13:49 -214.242951 1.955274 BFGS: 246 16:13:49 -214.031227 1.941007 BFGS: 247 16:13:49 -213.820339 1.927044 BFGS: 248 16:13:49 -213.610360 1.913306 BFGS: 249 16:13:49 -213.401296 1.899743 BFGS: 250 16:13:49 -213.193166 1.886327 BFGS: 251 16:13:49 -212.985959 1.873039 BFGS: 252 16:13:49 -212.779685 1.859870 BFGS: 253 16:13:50 -212.574346 1.846813 BFGS: 254 16:13:50 -212.369925 1.833861 BFGS: 255 16:13:50 -212.166412 1.821013 BFGS: 256 16:13:50 -211.963816 1.808265 BFGS: 257 16:13:50 -211.762095 1.795620 BFGS: 258 16:13:50 -211.561286 1.783072 BFGS: 259 16:13:50 -211.361376 1.770619 BFGS: 260 16:13:50 -211.162311 1.758264 BFGS: 261 16:13:50 -210.964130 1.746003 BFGS: 262 16:13:50 -210.766815 1.733836 BFGS: 263 16:13:50 -210.570358 1.721762 BFGS: 264 16:13:50 -210.374770 1.709778 BFGS: 265 16:13:50 -210.180000 1.697885 BFGS: 266 16:13:50 -209.986064 1.686084 BFGS: 267 16:13:50 -209.792968 1.674371 BFGS: 268 16:13:51 -209.600700 1.662745 BFGS: 269 16:13:51 -209.409255 1.651206 BFGS: 270 16:13:51 -209.218608 1.639754 BFGS: 271 16:13:51 -209.028768 1.628388 BFGS: 272 16:13:51 -208.839718 1.617107 BFGS: 273 16:13:51 -208.651477 1.605909 BFGS: 274 16:13:51 -208.464181 1.594658 BFGS: 275 16:13:51 -208.277472 1.583635 BFGS: 276 16:13:51 -208.091552 1.572690 BFGS: 277 16:13:51 -207.906407 1.561824 BFGS: 278 16:13:51 -207.722019 1.551037 BFGS: 279 16:13:51 -207.538395 1.540330 BFGS: 280 16:13:51 -207.355512 1.529700 BFGS: 281 16:13:51 -207.173360 1.519148 BFGS: 282 16:13:51 -206.991964 1.508672 BFGS: 283 16:13:51 -206.811310 1.498271 BFGS: 284 16:13:52 -206.631378 1.487946 BFGS: 285 16:13:52 -206.452175 1.477695 BFGS: 286 16:13:52 -206.273683 1.467519 BFGS: 287 16:13:52 -206.095893 1.457416 BFGS: 288 16:13:52 -205.918814 1.447386 BFGS: 289 16:13:52 -205.742451 1.437426 BFGS: 290 16:13:52 -205.566787 1.427538 BFGS: 291 16:13:52 -205.391797 1.417720 BFGS: 292 16:13:52 -205.217498 1.407973 BFGS: 293 16:13:52 -205.043887 1.398295 BFGS: 294 16:13:52 -204.870949 1.388685 BFGS: 295 16:13:52 -204.698695 1.379143 BFGS: 296 16:13:52 -204.527112 1.369667 BFGS: 297 16:13:52 -204.356175 1.360260 BFGS: 298 16:13:52 -204.185899 1.350918 BFGS: 299 16:13:52 -204.016280 1.341642 BFGS: 300 16:13:53 -203.847322 1.332431 BFGS: 301 16:13:53 -203.679005 1.323283 BFGS: 302 16:13:53 -203.511322 1.314200 BFGS: 303 16:13:53 -203.344272 1.305181 BFGS: 304 16:13:53 -203.177859 1.296224 BFGS: 305 16:13:53 -203.011930 1.184207 BFGS: 306 16:13:53 -202.858993 1.175300 BFGS: 307 16:13:53 -202.706606 1.166590 BFGS: 308 16:13:53 -202.554809 1.158017 BFGS: 309 16:13:53 -202.403626 1.149548 BFGS: 310 16:13:53 -202.253064 1.141162 BFGS: 311 16:13:53 -202.103120 1.132848 BFGS: 312 16:13:53 -201.953785 1.124601 BFGS: 313 16:13:53 -201.805079 1.116416 BFGS: 314 16:13:53 -201.656990 1.108291 BFGS: 315 16:13:54 -201.509518 1.100225 BFGS: 316 16:13:54 -201.362652 1.092215 BFGS: 317 16:13:54 -201.216385 1.084263 BFGS: 318 16:13:54 -201.070723 1.076366 BFGS: 319 16:13:54 -200.925660 1.068524 BFGS: 320 16:13:54 -200.781197 1.060737 BFGS: 321 16:13:54 -200.637314 1.053004 BFGS: 322 16:13:54 -200.494020 1.045326 BFGS: 323 16:13:54 -200.351311 1.037701 BFGS: 324 16:13:54 -200.209189 1.030128 BFGS: 325 16:13:54 -200.067646 1.022608 BFGS: 326 16:13:55 -199.926664 1.015140 BFGS: 327 16:13:55 -199.786252 1.007724 BFGS: 328 16:13:55 -199.646407 1.000359 BFGS: 329 16:13:55 -199.507128 0.993045 BFGS: 330 16:13:55 -199.368409 0.985781 BFGS: 331 16:13:55 -199.230232 0.978569 BFGS: 332 16:13:56 -199.092611 0.971405 BFGS: 333 16:13:56 -198.955545 0.964291 BFGS: 334 16:13:56 -198.819025 0.957226 BFGS: 335 16:13:56 -198.683049 0.950209 BFGS: 336 16:13:56 -198.547604 0.943240 BFGS: 337 16:13:56 -198.412699 0.936319 BFGS: 338 16:13:56 -198.278330 0.929445 BFGS: 339 16:13:56 -198.144493 0.922618 BFGS: 340 16:13:56 -198.011177 0.915839 BFGS: 341 16:13:56 -197.878379 0.909106 BFGS: 342 16:13:56 -197.746103 0.902418 BFGS: 343 16:13:56 -197.614351 0.895776 BFGS: 344 16:13:56 -197.483117 0.889179 BFGS: 345 16:13:56 -197.352396 0.882626 BFGS: 346 16:13:56 -197.222170 0.876120 BFGS: 347 16:13:56 -197.092455 0.869657 BFGS: 348 16:13:57 -196.963250 0.863238 BFGS: 349 16:13:57 -196.834546 0.856862 BFGS: 350 16:13:57 -196.706341 0.850529 BFGS: 351 16:13:57 -196.578622 0.844240 BFGS: 352 16:13:57 -196.451402 0.837993 BFGS: 353 16:13:57 -196.324673 0.831788 BFGS: 354 16:13:57 -196.198436 0.825625 BFGS: 355 16:13:57 -196.072681 0.819504 BFGS: 356 16:13:57 -195.947400 0.813425 BFGS: 357 16:13:57 -195.822601 0.807386 BFGS: 358 16:13:57 -195.698288 0.801388 BFGS: 359 16:13:57 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0.000000 BFGS: 9891 16:22:30 -192.141322 0.000000 BFGS: 9892 16:22:30 -192.141322 0.000000 BFGS: 9893 16:22:30 -192.141323 0.000000 BFGS: 9894 16:22:30 -192.141322 0.000000 BFGS: 9895 16:22:30 -192.141323 0.000000 BFGS: 9896 16:22:30 -192.141322 0.000000 BFGS: 9897 16:22:30 -192.141322 0.000000 BFGS: 9898 16:22:30 -192.141323 0.000000 BFGS: 9899 16:22:30 -192.141322 0.000000 BFGS: 9900 16:22:31 -192.141323 0.000000 BFGS: 9901 16:22:31 -192.141322 0.000000 BFGS: 9902 16:22:31 -192.141322 0.000000 BFGS: 9903 16:22:31 -192.141323 0.000000 BFGS: 9904 16:22:31 -192.141322 0.000000 BFGS: 9905 16:22:31 -192.141322 0.000000 BFGS: 9906 16:22:31 -192.141323 0.000000 BFGS: 9907 16:22:31 -192.141322 0.000000 BFGS: 9908 16:22:31 -192.141323 0.000000 BFGS: 9909 16:22:31 -192.141322 0.000000 BFGS: 9910 16:22:31 -192.141322 0.000000 BFGS: 9911 16:22:31 -192.141323 0.000000 BFGS: 9912 16:22:31 -192.141322 0.000000 BFGS: 9913 16:22:31 -192.141323 0.000000 BFGS: 9914 16:22:31 -192.141322 0.000000 BFGS: 9915 16:22:31 -192.141322 0.000000 BFGS: 9916 16:22:31 -192.141323 0.000000 BFGS: 9917 16:22:32 -192.141322 0.000000 BFGS: 9918 16:22:32 -192.141323 0.000000 BFGS: 9919 16:22:32 -192.141322 0.000000 BFGS: 9920 16:22:32 -192.141322 0.000000 BFGS: 9921 16:22:32 -192.141323 0.000000 BFGS: 9922 16:22:32 -192.141322 0.000000 BFGS: 9923 16:22:32 -192.141322 0.000000 BFGS: 9924 16:22:32 -192.141323 0.000000 BFGS: 9925 16:22:32 -192.141322 0.000000 BFGS: 9926 16:22:32 -192.141323 0.000000 BFGS: 9927 16:22:32 -192.141322 0.000000 BFGS: 9928 16:22:32 -192.141322 0.000000 BFGS: 9929 16:22:32 -192.141323 0.000000 BFGS: 9930 16:22:32 -192.141322 0.000000 BFGS: 9931 16:22:32 -192.141323 0.000000 BFGS: 9932 16:22:32 -192.141322 0.000000 BFGS: 9933 16:22:32 -192.141322 0.000000 BFGS: 9934 16:22:32 -192.141323 0.000000 BFGS: 9935 16:22:32 -192.141322 0.000000 BFGS: 9936 16:22:32 -192.141322 0.000000 BFGS: 9937 16:22:32 -192.141323 0.000000 BFGS: 9938 16:22:32 -192.141322 0.000000 BFGS: 9939 16:22:33 -192.141323 0.000000 BFGS: 9940 16:22:33 -192.141322 0.000000 BFGS: 9941 16:22:33 -192.141322 0.000000 BFGS: 9942 16:22:33 -192.141323 0.000000 BFGS: 9943 16:22:33 -192.141322 0.000000 BFGS: 9944 16:22:33 -192.141323 0.000000 BFGS: 9945 16:22:33 -192.141322 0.000000 BFGS: 9946 16:22:33 -192.141322 0.000000 BFGS: 9947 16:22:33 -192.141323 0.000000 BFGS: 9948 16:22:33 -192.141322 0.000000 BFGS: 9949 16:22:33 -192.141323 0.000000 BFGS: 9950 16:22:33 -192.141322 0.000000 BFGS: 9951 16:22:33 -192.141322 0.000000 BFGS: 9952 16:22:33 -192.141323 0.000000 BFGS: 9953 16:22:33 -192.141322 0.000000 BFGS: 9954 16:22:33 -192.141322 0.000000 BFGS: 9955 16:22:33 -192.141323 0.000000 BFGS: 9956 16:22:33 -192.141322 0.000000 BFGS: 9957 16:22:33 -192.141323 0.000000 BFGS: 9958 16:22:33 -192.141322 0.000000 BFGS: 9959 16:22:34 -192.141322 0.000000 BFGS: 9960 16:22:34 -192.141323 0.000000 BFGS: 9961 16:22:34 -192.141322 0.000000 BFGS: 9962 16:22:34 -192.141323 0.000000 BFGS: 9963 16:22:34 -192.141322 0.000000 BFGS: 9964 16:22:34 -192.141322 0.000000 BFGS: 9965 16:22:34 -192.141323 0.000000 BFGS: 9966 16:22:34 -192.141322 0.000000 BFGS: 9967 16:22:34 -192.141322 0.000000 BFGS: 9968 16:22:34 -192.141323 0.000000 BFGS: 9969 16:22:34 -192.141322 0.000000 BFGS: 9970 16:22:34 -192.141323 0.000000 BFGS: 9971 16:22:34 -192.141322 0.000000 BFGS: 9972 16:22:34 -192.141322 0.000000 BFGS: 9973 16:22:34 -192.141323 0.000000 BFGS: 9974 16:22:34 -192.141322 0.000000 BFGS: 9975 16:22:34 -192.141323 0.000000 BFGS: 9976 16:22:34 -192.141322 0.000000 BFGS: 9977 16:22:34 -192.141322 0.000000 BFGS: 9978 16:22:35 -192.141323 0.000000 BFGS: 9979 16:22:35 -192.141322 0.000000 BFGS: 9980 16:22:35 -192.141322 0.000000 BFGS: 9981 16:22:35 -192.141323 0.000000 BFGS: 9982 16:22:35 -192.141322 0.000000 BFGS: 9983 16:22:35 -192.141323 0.000000 BFGS: 9984 16:22:35 -192.141322 0.000000 BFGS: 9985 16:22:35 -192.141322 0.000000 BFGS: 9986 16:22:35 -192.141323 0.000000 BFGS: 9987 16:22:35 -192.141322 0.000000 BFGS: 9988 16:22:35 -192.141323 0.000000 BFGS: 9989 16:22:35 -192.141322 0.000000 BFGS: 9990 16:22:35 -192.141322 0.000000 BFGS: 9991 16:22:35 -192.141323 0.000000 BFGS: 9992 16:22:35 -192.141322 0.000000 BFGS: 9993 16:22:35 -192.141323 0.000000 BFGS: 9994 16:22:35 -192.141322 0.000000 BFGS: 9995 16:22:35 -192.141322 0.000000 BFGS: 9996 16:22:35 -192.141323 0.000000 BFGS: 9997 16:22:36 -192.141322 0.000000 BFGS: 9998 16:22:36 -192.141323 0.000000 BFGS: 9999 16:22:36 -192.141322 0.000000 BFGS: 10000 16:22:36 -192.141322 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.8264229741672257e-08 eV/Angstrom Maximum stress component: 4.574324348401406e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.94159104e-31 1.57268407e-31 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.99454931e-30 7.50000000e-01] [3.19599574e-32 3.54355181e-30 5.73439107e-01] [5.00000000e-01 5.00000000e-01 7.34391071e-02] [0.00000000e+00 5.00000000e-01 8.23439107e-01] [5.00000000e-01 0.00000000e+00 3.23439107e-01] [5.00000000e-01 1.61070537e-32 1.76560893e-01] [0.00000000e+00 5.00000000e-01 6.76560893e-01] [5.00000000e-01 5.00000000e-01 9.26560893e-01] [0.00000000e+00 8.69780899e-31 4.26560893e-01]] cellpar = Cell([[6.122014309729362, 1.4373808221495904e-36, 5.933662676186335e-29], [5.344626735783588e-36, 6.122014309729362, 2.810965424950438e-16], [6.225361636760565e-29, 2.687413330152695e-15, 50.3666128452594]]) forces = [[ 9.43245654e-33 -9.43245654e-33 9.31224652e-31] [ 4.71622827e-33 2.98124341e-46 5.58734791e-30] [-4.71622827e-33 -3.64374194e-46 -6.82898078e-30] [-9.43245654e-33 -1.41486848e-32 -3.72489861e-30] [ 2.25747631e-38 9.74525211e-25 1.82642297e-08] [ 4.71625085e-33 9.74525230e-25 1.82642297e-08] [ 4.71625085e-33 9.74525220e-25 1.82642297e-08] [-1.41486622e-32 9.74525206e-25 1.82642297e-08] [-2.25747631e-38 -9.74525211e-25 -1.82642297e-08] [ 2.35809156e-33 -9.74525230e-25 -1.82642297e-08] [-2.25747631e-38 -9.74525220e-25 -1.82642297e-08] [-4.71625085e-33 -9.74525211e-25 -1.82642297e-08]] stress = [-4.57432435e-10 -4.57432435e-10 -3.07413772e-10 4.99681634e-36 -2.52356106e-36 1.27245346e-62] energy per atom = -16.0117768627207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0