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 11:50:18 -405.380094 30.1137 BFGS: 1 11:50:18 -403.698047 29.5744 BFGS: 2 11:50:18 -402.029852 29.0465 BFGS: 3 11:50:18 -400.375359 28.5296 BFGS: 4 11:50:18 -398.734409 28.0235 BFGS: 5 11:50:18 -397.107274 27.5276 BFGS: 6 11:50:18 -395.492977 27.0423 BFGS: 7 11:50:19 -393.891762 26.5671 BFGS: 8 11:50:19 -392.303465 26.1015 BFGS: 9 11:50:19 -390.727821 25.6456 BFGS: 10 11:50:19 -389.164864 25.1989 BFGS: 11 11:50:19 -387.614339 24.7612 BFGS: 12 11:50:19 -386.076184 24.3325 BFGS: 13 11:50:19 -384.550548 23.9121 BFGS: 14 11:50:19 -383.036571 23.5004 BFGS: 15 11:50:19 -381.534339 23.0970 BFGS: 16 11:50:19 -380.043835 22.7016 BFGS: 17 11:50:19 -378.565057 22.3140 BFGS: 18 11:50:19 -377.097703 21.9342 BFGS: 19 11:50:19 -375.641746 21.5618 BFGS: 20 11:50:19 -374.196907 21.1967 BFGS: 21 11:50:19 -372.763854 20.8383 BFGS: 22 11:50:19 -371.340984 20.4874 BFGS: 23 11:50:19 -369.928924 20.1433 BFGS: 24 11:50:19 -368.527683 19.8059 BFGS: 25 11:50:19 -367.136870 19.4750 BFGS: 26 11:50:19 -365.756555 19.1504 BFGS: 27 11:50:19 -364.386715 18.8320 BFGS: 28 11:50:19 -363.027023 18.5197 BFGS: 29 11:50:19 -361.677393 18.2134 BFGS: 30 11:50:19 -360.337800 17.9129 BFGS: 31 11:50:19 -359.008090 17.6180 BFGS: 32 11:50:19 -357.688227 17.3287 BFGS: 33 11:50:19 -356.377933 17.0448 BFGS: 34 11:50:20 -355.077191 16.7662 BFGS: 35 11:50:20 -353.786001 16.4928 BFGS: 36 11:50:20 -352.504161 16.2245 BFGS: 37 11:50:20 -351.231531 15.9612 BFGS: 38 11:50:20 -349.968080 15.7027 BFGS: 39 11:50:20 -348.713682 15.4489 BFGS: 40 11:50:20 -347.469671 15.1990 BFGS: 41 11:50:20 -346.232999 14.9545 BFGS: 42 11:50:20 -345.005095 14.7145 BFGS: 43 11:50:20 -343.785951 14.4787 BFGS: 44 11:50:20 -342.575380 14.2473 BFGS: 45 11:50:20 -341.372914 12.7343 BFGS: 46 11:50:20 -340.179082 12.5192 BFGS: 47 11:50:20 -338.993752 12.3082 BFGS: 48 11:50:20 -337.816776 12.1010 BFGS: 49 11:50:20 -336.647692 11.8976 BFGS: 50 11:50:20 -335.486930 11.6979 BFGS: 51 11:50:20 -334.334004 11.5019 BFGS: 52 11:50:20 -333.189147 11.3093 BFGS: 53 11:50:20 -332.052073 11.1203 BFGS: 54 11:50:20 -330.922598 10.9348 BFGS: 55 11:50:20 -329.800687 10.7526 BFGS: 56 11:50:20 -328.686537 10.5737 BFGS: 57 11:50:20 -327.579960 10.3980 BFGS: 58 11:50:20 -326.480547 10.2255 BFGS: 59 11:50:20 -325.388564 10.0560 BFGS: 60 11:50:20 -324.303954 9.8895 BFGS: 61 11:50:20 -323.226643 9.7260 BFGS: 62 11:50:21 -322.156293 9.5654 BFGS: 63 11:50:21 -321.092962 9.4077 BFGS: 64 11:50:21 -320.036694 9.2527 BFGS: 65 11:50:21 -318.987722 9.1003 BFGS: 66 11:50:21 -317.945265 8.9507 BFGS: 67 11:50:21 -316.909675 8.8037 BFGS: 68 11:50:21 -315.880671 8.6593 BFGS: 69 11:50:21 -314.858337 8.5174 BFGS: 70 11:50:21 -313.842627 8.3779 BFGS: 71 11:50:21 -312.833437 8.2409 BFGS: 72 11:50:21 -311.830749 8.1062 BFGS: 73 11:50:21 -310.834473 7.9739 BFGS: 74 11:50:21 -309.844546 7.8438 BFGS: 75 11:50:21 -308.860717 8.7685 BFGS: 76 11:50:21 -307.883480 7.5902 BFGS: 77 11:50:21 -306.912231 7.4667 BFGS: 78 11:50:21 -305.947091 7.3452 BFGS: 79 11:50:21 -304.988358 7.2257 BFGS: 80 11:50:21 -304.035227 7.1083 BFGS: 81 11:50:21 -303.088264 8.0913 BFGS: 82 11:50:21 -302.146739 6.8795 BFGS: 83 11:50:21 -301.211278 6.7679 BFGS: 84 11:50:21 -300.281597 6.6583 BFGS: 85 11:50:21 -299.357636 6.5504 BFGS: 86 11:50:21 -298.439349 6.4444 BFGS: 87 11:50:21 -297.526702 6.3401 BFGS: 88 11:50:21 -296.619625 6.2375 BFGS: 89 11:50:21 -295.718032 6.1367 BFGS: 90 11:50:21 -294.821849 6.0375 BFGS: 91 11:50:22 -293.931121 5.9399 BFGS: 92 11:50:22 -293.045745 5.8439 BFGS: 93 11:50:22 -292.165722 5.7495 BFGS: 94 11:50:22 -291.291026 5.6567 BFGS: 95 11:50:22 -290.421456 5.5653 BFGS: 96 11:50:22 -289.557060 5.4755 BFGS: 97 11:50:22 -288.698471 5.3868 BFGS: 98 11:50:22 -287.844311 5.2998 BFGS: 99 11:50:22 -286.995174 5.2143 BFGS: 100 11:50:22 -286.150986 5.1301 BFGS: 101 11:50:22 -285.311799 5.0473 BFGS: 102 11:50:22 -284.477605 4.9658 BFGS: 103 11:50:22 -283.648135 4.8856 BFGS: 104 11:50:22 -282.823511 4.8067 BFGS: 105 11:50:22 -282.003764 4.7291 BFGS: 106 11:50:22 -281.188682 4.6526 BFGS: 107 11:50:22 -280.378289 4.5774 BFGS: 108 11:50:22 -279.572640 4.5034 BFGS: 109 11:50:22 -278.771499 4.4306 BFGS: 110 11:50:22 -277.975021 4.3589 BFGS: 111 11:50:22 -277.183041 4.2883 BFGS: 112 11:50:22 -276.395551 4.2188 BFGS: 113 11:50:22 -275.612621 4.1505 BFGS: 114 11:50:22 -274.833953 4.0832 BFGS: 115 11:50:22 -274.059817 4.0169 BFGS: 116 11:50:22 -273.289935 3.9517 BFGS: 117 11:50:22 -272.524826 3.8872 BFGS: 118 11:50:22 -271.763512 3.8240 BFGS: 119 11:50:22 -271.006525 3.7618 BFGS: 120 11:50:22 -270.253655 3.7005 BFGS: 121 11:50:23 -269.505083 3.6402 BFGS: 122 11:50:23 -268.760489 3.5808 BFGS: 123 11:50:23 -268.020124 3.5223 BFGS: 124 11:50:23 -267.283749 3.4647 BFGS: 125 11:50:23 -266.551439 3.4079 BFGS: 126 11:50:23 -265.823167 3.3521 BFGS: 127 11:50:23 -265.098793 3.2971 BFGS: 128 11:50:23 -264.378454 3.2429 BFGS: 129 11:50:23 -263.661928 3.1895 BFGS: 130 11:50:23 -262.949320 3.1370 BFGS: 131 11:50:23 -262.240573 3.0852 BFGS: 132 11:50:23 -261.535584 3.0343 BFGS: 133 11:50:23 -260.834392 2.9840 BFGS: 134 11:50:23 -260.136993 2.9346 BFGS: 135 11:50:23 -259.443265 2.8859 BFGS: 136 11:50:23 -258.753236 2.8379 BFGS: 137 11:50:23 -258.066883 2.7906 BFGS: 138 11:50:23 -257.384187 2.7440 BFGS: 139 11:50:23 -256.705045 2.6982 BFGS: 140 11:50:23 -256.029478 2.6530 BFGS: 141 11:50:23 -255.357487 2.6084 BFGS: 142 11:50:23 -254.690381 2.5640 BFGS: 143 11:50:23 -254.025338 2.5208 BFGS: 144 11:50:23 -253.363722 2.4782 BFGS: 145 11:50:23 -252.705550 2.4363 BFGS: 146 11:50:23 -252.050811 2.3950 BFGS: 147 11:50:23 -251.399458 2.3542 BFGS: 148 11:50:23 -250.751475 2.3141 BFGS: 149 11:50:23 -250.106836 2.2746 BFGS: 150 11:50:23 -249.465492 2.2356 BFGS: 151 11:50:23 -248.827412 2.1972 BFGS: 152 11:50:23 -248.192601 2.1594 BFGS: 153 11:50:23 -247.561015 2.1221 BFGS: 154 11:50:23 -246.932642 2.0853 BFGS: 155 11:50:23 -246.307458 2.0491 BFGS: 156 11:50:23 -245.685429 2.0134 BFGS: 157 11:50:23 -245.066536 1.9782 BFGS: 158 11:50:23 -244.450758 1.9436 BFGS: 159 11:50:23 -243.838070 1.9094 BFGS: 160 11:50:23 -243.228451 1.8757 BFGS: 161 11:50:23 -242.621871 1.8425 BFGS: 162 11:50:23 -242.018309 1.8097 BFGS: 163 11:50:23 -241.417747 1.7775 BFGS: 164 11:50:23 -240.820053 1.7456 BFGS: 165 11:50:23 -240.225522 1.7143 BFGS: 166 11:50:24 -239.633706 1.6834 BFGS: 167 11:50:24 -239.044968 1.6529 BFGS: 168 11:50:24 -238.459008 1.6228 BFGS: 169 11:50:24 -237.875978 1.5932 BFGS: 170 11:50:24 -237.295797 1.5640 BFGS: 171 11:50:24 -236.718374 1.5352 BFGS: 172 11:50:24 -236.144893 1.5064 BFGS: 173 11:50:24 -235.572940 1.4785 BFGS: 174 11:50:24 -235.003899 1.4509 BFGS: 175 11:50:24 -234.437588 1.4237 BFGS: 176 11:50:24 -233.873943 1.3969 BFGS: 177 11:50:24 -233.313131 1.3704 BFGS: 178 11:50:24 -232.754856 1.3443 BFGS: 179 11:50:24 -232.199305 1.3186 BFGS: 180 11:50:24 -231.646474 1.2933 BFGS: 181 11:50:24 -231.096143 1.2683 BFGS: 182 11:50:24 -230.548497 1.2436 BFGS: 183 11:50:24 -230.003472 1.2193 BFGS: 184 11:50:25 -229.460918 1.1953 BFGS: 185 11:50:25 -228.920227 1.0584 BFGS: 186 11:50:25 -228.383645 1.1483 BFGS: 187 11:50:25 -227.847927 1.0134 BFGS: 188 11:50:25 -227.315547 0.9913 BFGS: 189 11:50:25 -226.785712 0.9696 BFGS: 190 11:50:25 -226.258203 0.9482 BFGS: 191 11:50:25 -225.733204 0.9270 BFGS: 192 11:50:25 -225.210697 0.9062 BFGS: 193 11:50:25 -224.690541 0.8857 BFGS: 194 11:50:25 -224.172769 0.8654 BFGS: 195 11:50:25 -223.658209 0.9523 BFGS: 196 11:50:25 -223.144466 0.8257 BFGS: 197 11:50:25 -222.633782 0.8063 BFGS: 198 11:50:25 -222.125435 0.7871 BFGS: 199 11:50:25 -221.620255 0.8726 BFGS: 200 11:50:25 -221.115782 0.7496 BFGS: 201 11:50:25 -220.614341 0.7312 BFGS: 202 11:50:25 -220.115174 0.7131 BFGS: 203 11:50:26 -219.618282 0.6953 BFGS: 204 11:50:26 -219.123643 0.6776 BFGS: 205 11:50:26 -218.631244 0.6603 BFGS: 206 11:50:26 -218.140984 0.6431 BFGS: 207 11:50:26 -217.652936 0.6262 BFGS: 208 11:50:26 -217.167083 0.6096 BFGS: 209 11:50:26 -216.683408 0.5931 BFGS: 210 11:50:26 -216.201906 0.5769 BFGS: 211 11:50:26 -215.722495 0.5609 BFGS: 212 11:50:26 -215.246275 0.5447 BFGS: 213 11:50:26 -214.771043 0.5292 BFGS: 214 11:50:26 -214.297920 0.5139 BFGS: 215 11:50:26 -213.826888 0.4987 BFGS: 216 11:50:26 -213.357929 0.4838 BFGS: 217 11:50:26 -212.892352 0.5820 BFGS: 218 11:50:26 -212.426139 0.4546 BFGS: 219 11:50:26 -211.963273 0.4403 BFGS: 220 11:50:26 -211.503723 0.5353 BFGS: 221 11:50:26 -211.043580 0.4122 BFGS: 222 11:50:26 -210.586731 0.3985 BFGS: 223 11:50:26 -210.133147 0.4905 BFGS: 224 11:50:26 -209.680233 0.4760 BFGS: 225 11:50:26 -209.227987 0.3584 BFGS: 226 11:50:26 -208.780253 0.4476 BFGS: 227 11:50:26 -208.331870 0.3325 BFGS: 228 11:50:26 -207.886683 0.3199 BFGS: 229 11:50:26 -207.443401 0.3074 BFGS: 230 11:50:26 -207.001981 0.2951 BFGS: 231 11:50:26 -206.562444 0.2829 BFGS: 232 11:50:26 -206.124773 0.2709 BFGS: 233 11:50:26 -205.688956 0.2591 BFGS: 234 11:50:26 -205.255412 0.1151 BFGS: 235 11:50:26 -204.909247 0.2382 BFGS: 236 11:50:26 -204.479015 0.0957 BFGS: 237 11:50:26 -204.190869 0.0886 BFGS: 238 11:50:26 -203.763203 0.0781 BFGS: 239 11:50:26 -203.336812 0.1972 BFGS: 240 11:50:26 -202.913224 0.0575 BFGS: 241 11:50:26 -202.738943 0.0534 BFGS: 242 11:50:26 -202.317334 0.0434 BFGS: 243 11:50:26 -201.897472 0.0335 BFGS: 244 11:50:26 -201.479354 0.0238 BFGS: 245 11:50:26 -201.062964 0.0142 BFGS: 246 11:50:26 -200.648291 0.0048 BFGS: 247 11:50:26 -200.437892 0.0001 BFGS: 248 11:50:26 -200.435643 0.0000 BFGS: 249 11:50:26 -200.435009 0.1250 BFGS: 250 11:50:26 -200.435616 0.0000 BFGS: 251 11:50:26 -200.435616 0.0000 BFGS: 252 11:50:26 -200.435616 0.0000 BFGS: 253 11:50:26 -200.435616 0.0000 BFGS: 254 11:50:27 -200.435616 0.0000 BFGS: 255 11:50:27 -200.434994 0.1250 BFGS: 256 11:50:27 -200.435604 0.0000 BFGS: 257 11:50:27 -200.435604 0.0000 BFGS: 258 11:50:27 -200.435604 0.0000 BFGS: 259 11:50:27 -200.434982 0.1250 BFGS: 260 11:50:27 -200.435592 0.0000 BFGS: 261 11:50:27 -200.435592 0.0000 BFGS: 262 11:50:27 -200.435592 0.0000 BFGS: 263 11:50:27 -200.434970 0.1250 BFGS: 264 11:50:27 -200.435577 0.0000 BFGS: 265 11:50:27 -200.435577 0.0000 BFGS: 266 11:50:27 -200.435577 0.0000 BFGS: 267 11:50:27 -200.434955 0.1250 BFGS: 268 11:50:27 -200.435565 0.0000 BFGS: 269 11:50:27 -200.435565 0.0000 BFGS: 270 11:50:27 -200.435565 0.0000 BFGS: 271 11:50:27 -200.435565 0.0000 BFGS: 272 11:50:27 -200.435565 0.0000 BFGS: 273 11:50:27 -200.435565 0.0000 BFGS: 274 11:50:27 -200.435565 0.0000 BFGS: 275 11:50:27 -200.435565 0.0000 BFGS: 276 11:50:27 -200.435565 0.0000 BFGS: 277 11:50:28 -200.435565 0.0000 BFGS: 278 11:50:28 -200.435565 0.0000 BFGS: 279 11:50:28 -200.435565 0.0000 BFGS: 280 11:50:28 -200.435565 0.0000 BFGS: 281 11:50:28 -200.435565 0.0000 BFGS: 282 11:50:28 -200.435565 0.0000 BFGS: 283 11:50:28 -200.435565 0.0000 BFGS: 284 11:50:28 -200.435565 0.0000 BFGS: 285 11:50:28 -200.435565 0.0000 BFGS: 286 11:50:28 -200.435565 0.0000 BFGS: 287 11:50:28 -200.435565 0.0000 BFGS: 288 11:50:28 -200.435565 0.0000 BFGS: 289 11:50:28 -200.435565 0.0000 BFGS: 290 11:50:28 -200.435565 0.0000 BFGS: 291 11:50:28 -200.434943 0.1250 BFGS: 292 11:50:28 -200.435552 0.0000 BFGS: 293 11:50:28 -200.435552 0.0000 BFGS: 294 11:50:28 -200.435552 0.0000 BFGS: 295 11:50:29 -200.435552 0.0000 BFGS: 296 11:50:29 -200.435552 0.0000 BFGS: 297 11:50:29 -200.434931 0.1250 BFGS: 298 11:50:29 -200.435537 0.0000 BFGS: 299 11:50:29 -200.434915 0.1250 BFGS: 300 11:50:29 -200.435525 0.0000 BFGS: 301 11:50:29 -200.435525 0.0000 BFGS: 302 11:50:29 -200.435525 0.0000 BFGS: 303 11:50:29 -200.435525 0.0000 BFGS: 304 11:50:29 -200.435525 0.0000 BFGS: 305 11:50:29 -200.434903 0.1250 BFGS: 306 11:50:29 -200.435510 0.0000 BFGS: 307 11:50:29 -200.435510 0.0000 BFGS: 308 11:50:29 -200.435510 0.0000 BFGS: 309 11:50:30 -200.435510 0.0000 BFGS: 310 11:50:30 -200.435510 0.0000 BFGS: 311 11:50:30 -200.435510 0.0000 BFGS: 312 11:50:30 -200.435510 0.0000 BFGS: 313 11:50:30 -200.435510 0.0000 BFGS: 314 11:50:30 -200.435510 0.0000 BFGS: 315 11:50:30 -200.435510 0.0000 BFGS: 316 11:50:30 -200.435510 0.0000 BFGS: 317 11:50:30 -200.435510 0.0000 BFGS: 318 11:50:30 -200.435510 0.0000 BFGS: 319 11:50:30 -200.435510 0.0000 BFGS: 320 11:50:30 -200.435510 0.0000 BFGS: 321 11:50:30 -200.435510 0.0000 BFGS: 322 11:50:31 -200.435510 0.0000 BFGS: 323 11:50:31 -200.434888 0.1250 BFGS: 324 11:50:31 -200.435498 0.0000 BFGS: 325 11:50:31 -200.434876 0.1250 BFGS: 326 11:50:31 -200.435486 0.0000 BFGS: 327 11:50:31 -200.435486 0.0000 BFGS: 328 11:50:31 -200.434864 0.1250 BFGS: 329 11:50:31 -200.435471 0.0000 BFGS: 330 11:50:31 -200.435471 0.0000 BFGS: 331 11:50:31 -200.435471 0.0000 BFGS: 332 11:50:31 -200.434849 0.1250 BFGS: 333 11:50:31 -200.435459 0.0000 BFGS: 334 11:50:31 -200.435459 0.0000 BFGS: 335 11:50:31 -200.435459 0.0000 BFGS: 336 11:50:31 -200.435459 0.0000 BFGS: 337 11:50:31 -200.435459 0.0000 BFGS: 338 11:50:31 -200.435459 0.0000 BFGS: 339 11:50:31 -200.434837 0.1250 BFGS: 340 11:50:31 -200.434822 0.1250 BFGS: 341 11:50:32 -200.022712 0.1152 BFGS: 342 11:50:32 -199.612945 0.0184 BFGS: 343 11:50:32 -199.668699 0.1293 BFGS: 344 11:50:32 -199.619362 0.1280 BFGS: 345 11:50:32 -199.211195 0.0272 BFGS: 346 11:50:32 -199.282076 0.1195 BFGS: 347 11:50:32 -199.223833 0.1181 BFGS: 348 11:50:32 -198.817306 0.0358 BFGS: 349 11:50:32 -198.911781 0.0337 BFGS: 350 11:50:32 -199.319296 0.0248 BFGS: 351 11:50:32 -199.728491 0.0158 BFGS: 352 11:50:32 -200.139369 0.0067 BFGS: 353 11:50:32 -200.439257 0.0001 BFGS: 354 11:50:32 -200.435621 0.0000 BFGS: 355 11:50:32 -200.435634 0.0000 BFGS: 356 11:50:32 -200.435640 0.0000 BFGS: 357 11:50:32 -200.435635 0.0000 BFGS: 358 11:50:33 -200.435584 0.0000 BFGS: 359 11:50:33 -200.435631 0.0000 BFGS: 360 11:50:33 -200.435634 0.0000 BFGS: 361 11:50:33 -200.435012 0.1250 BFGS: 362 11:50:33 -200.435631 0.0000 BFGS: 363 11:50:33 -200.435631 0.0000 BFGS: 364 11:50:33 -200.435631 0.0000 BFGS: 365 11:50:33 -200.435631 0.0000 BFGS: 366 11:50:33 -200.435009 0.1250 BFGS: 367 11:50:33 -200.435627 0.0000 BFGS: 368 11:50:33 -200.435005 0.1250 BFGS: 369 11:50:33 -200.435627 0.0000 BFGS: 370 11:50:33 -200.435627 0.0000 BFGS: 371 11:50:33 -200.435627 0.0000 BFGS: 372 11:50:33 -200.435627 0.0000 BFGS: 373 11:50:33 -200.435627 0.0000 BFGS: 374 11:50:33 -200.435005 0.1250 BFGS: 375 11:50:33 -200.435624 0.0000 BFGS: 376 11:50:33 -200.435624 0.0000 BFGS: 377 11:50:33 -200.435624 0.0000 BFGS: 378 11:50:33 -200.435624 0.0000 BFGS: 379 11:50:33 -200.435624 0.0000 BFGS: 380 11:50:33 -200.435002 0.1250 BFGS: 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0.0000 BFGS: 1880 11:51:43 -200.435634 0.0000 BFGS: 1881 11:51:43 -200.435013 0.1250 BFGS: 1882 11:51:43 -200.022900 0.1152 BFGS: 1883 11:51:43 -199.613133 0.0184 BFGS: 1884 11:51:43 -199.668875 0.1293 BFGS: 1885 11:51:43 -199.620133 0.0182 BFGS: 1886 11:51:43 -199.626216 0.0181 BFGS: 1887 11:51:43 -200.036679 0.0089 BFGS: 1888 11:51:43 -200.441296 0.0001 BFGS: 1889 11:51:43 -200.435602 0.0000 BFGS: 1890 11:51:43 -200.435631 0.0000 BFGS: 1891 11:51:43 -200.435634 0.0000 BFGS: 1892 11:51:43 -200.435012 0.1250 BFGS: 1893 11:51:43 -200.435009 0.1250 BFGS: 1894 11:51:43 -200.023533 0.0092 BFGS: 1895 11:51:43 -200.051855 0.0086 BFGS: 1896 11:51:43 -200.438495 0.1251 BFGS: 1897 11:51:43 -200.076739 0.0081 BFGS: 1898 11:51:44 -200.098604 0.0076 BFGS: 1899 11:51:44 -200.436538 0.1251 BFGS: 1900 11:51:44 -200.117241 0.1174 BFGS: 1901 11:51:44 -199.707090 0.0163 BFGS: 1902 11:51:44 -199.757001 0.0152 BFGS: 1903 11:51:44 -200.168001 0.0060 BFGS: 1904 11:51:44 -200.438805 0.0001 BFGS: 1905 11:51:44 -200.435625 0.0000 BFGS: 1906 11:51:44 -200.435629 0.0000 BFGS: 1907 11:51:44 -200.435667 0.0000 BFGS: 1908 11:51:44 -200.435634 0.0000 BFGS: 1909 11:51:44 -200.435635 0.0000 BFGS: 1910 11:51:44 -200.435011 0.1250 BFGS: 1911 11:51:44 -200.435633 0.0000 BFGS: 1912 11:51:44 -200.435633 0.0000 BFGS: 1913 11:51:44 -200.435633 0.0000 BFGS: 1914 11:51:44 -200.435011 0.1250 BFGS: 1915 11:51:44 -200.435631 0.0000 BFGS: 1916 11:51:44 -200.435631 0.0000 BFGS: 1917 11:51:44 -200.435631 0.0000 BFGS: 1918 11:51:44 -200.435631 0.0000 BFGS: 1919 11:51:44 -200.435631 0.0000 BFGS: 1920 11:51:44 -200.435631 0.0000 BFGS: 1921 11:51:44 -200.435631 0.0000 BFGS: 1922 11:51:45 -200.435009 0.1250 BFGS: 1923 11:51:45 -200.435628 0.0000 BFGS: 1924 11:51:45 -200.435628 0.0000 BFGS: 1925 11:51:45 -200.435006 0.1250 BFGS: 1926 11:51:45 -200.435003 0.1250 BFGS: 1927 11:51:45 -200.022893 0.1152 BFGS: 1928 11:51:45 -199.613126 0.0184 BFGS: 1929 11:51:45 -199.669450 0.0171 BFGS: 1930 11:51:45 -200.080075 0.0080 BFGS: 1931 11:51:45 -200.439753 0.1251 BFGS: 1932 11:51:45 -200.100989 0.1170 BFGS: 1933 11:51:45 -199.690904 0.0166 BFGS: 1934 11:51:45 -199.741909 0.0155 BFGS: 1935 11:51:45 -200.152844 0.0064 BFGS: 1936 11:51:45 -200.439030 0.0001 BFGS: 1937 11:51:45 -200.435618 0.0000 BFGS: 1938 11:51:45 -200.435630 0.0000 BFGS: 1939 11:51:45 -200.435635 0.0000 BFGS: 1940 11:51:45 -200.435634 0.0000 BFGS: 1941 11:51:45 -200.435010 0.1250 BFGS: 1942 11:51:45 -200.435634 0.0000 BFGS: 1943 11:51:45 -200.435634 0.0000 BFGS: 1944 11:51:45 -200.435634 0.0000 BFGS: 1945 11:51:45 -200.435634 0.0000 BFGS: 1946 11:51:46 -200.435634 0.0000 BFGS: 1947 11:51:46 -200.435634 0.0000 BFGS: 1948 11:51:46 -200.435012 0.1250 BFGS: 1949 11:51:46 -200.435632 0.0000 BFGS: 1950 11:51:46 -200.435632 0.0000 BFGS: 1951 11:51:46 -200.435632 0.0000 BFGS: 1952 11:51:46 -200.435632 0.0000 BFGS: 1953 11:51:46 -200.435010 0.1250 BFGS: 1954 11:51:46 -200.435630 0.0000 BFGS: 1955 11:51:46 -200.435630 0.0000 BFGS: 1956 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0.0000 BFGS: 1982 11:51:47 -200.435626 0.0000 BFGS: 1983 11:51:47 -200.435004 0.1250 BFGS: 1984 11:51:47 -200.435005 0.1250 BFGS: 1985 11:51:47 -200.023530 0.0092 BFGS: 1986 11:51:47 -200.051849 0.0086 BFGS: 1987 11:51:47 -200.438995 0.0001 BFGS: 1988 11:51:47 -200.435619 0.0000 BFGS: 1989 11:51:47 -200.435632 0.0000 BFGS: 1990 11:51:47 -200.435015 0.1250 BFGS: 1991 11:51:47 -200.435632 0.0000 BFGS: 1992 11:51:47 -200.435632 0.0000 BFGS: 1993 11:51:47 -200.435632 0.0000 BFGS: 1994 11:51:48 -200.435632 0.0000 BFGS: 1995 11:51:48 -200.435632 0.0000 BFGS: 1996 11:51:48 -200.435632 0.0000 BFGS: 1997 11:51:48 -200.435632 0.0000 BFGS: 1998 11:51:48 -200.435632 0.0000 BFGS: 1999 11:51:48 -200.435632 0.0000 BFGS: 2000 11:51:48 -200.435632 0.0000 BFGS: 2001 11:51:48 -200.435632 0.0000 BFGS: 2002 11:51:48 -200.435010 0.1250 BFGS: 2003 11:51:48 -200.435627 0.0000 BFGS: 2004 11:51:48 -200.435627 0.0000 BFGS: 2005 11:51:48 -200.435627 0.0000 BFGS: 2006 11:51:48 -200.435627 0.0000 BFGS: 2007 11:51:48 -200.435005 0.1250 BFGS: 2008 11:51:48 -200.435619 0.0000 BFGS: 2009 11:51:48 -200.435619 0.0000 BFGS: 2010 11:51:48 -200.435619 0.0000 BFGS: 2011 11:51:48 -200.435619 0.0000 BFGS: 2012 11:51:48 -200.434997 0.1250 BFGS: 2013 11:51:48 -200.435614 0.0000 BFGS: 2014 11:51:48 -200.434992 0.1250 BFGS: 2015 11:51:48 -200.435609 0.0000 BFGS: 2016 11:51:48 -200.435609 0.0000 BFGS: 2017 11:51:48 -200.435609 0.0000 BFGS: 2018 11:51:49 -200.435609 0.0000 BFGS: 2019 11:51:49 -200.435609 0.0000 BFGS: 2020 11:51:49 -200.435609 0.0000 BFGS: 2021 11:51:49 -200.435609 0.0000 BFGS: 2022 11:51:49 -200.435609 0.0000 BFGS: 2023 11:51:49 -200.435609 0.0000 BFGS: 2024 11:51:49 -200.435609 0.0000 BFGS: 2025 11:51:49 -200.435609 0.0000 BFGS: 2026 11:51:49 -200.435609 0.0000 BFGS: 2027 11:51:49 -200.435609 0.0000 BFGS: 2028 11:51:49 -200.434987 0.1250 BFGS: 2029 11:51:49 -200.435601 0.0000 BFGS: 2030 11:51:49 -200.435601 0.0000 BFGS: 2031 11:51:49 -200.435601 0.0000 BFGS: 2032 11:51:49 -200.435601 0.0000 BFGS: 2033 11:51:49 -200.435601 0.0000 BFGS: 2034 11:51:49 -200.435601 0.0000 BFGS: 2035 11:51:49 -200.435601 0.0000 BFGS: 2036 11:51:49 -200.435601 0.0000 BFGS: 2037 11:51:49 -200.435601 0.0000 BFGS: 2038 11:51:49 -200.435601 0.0000 BFGS: 2039 11:51:49 -200.435601 0.0000 BFGS: 2040 11:51:49 -200.435601 0.0000 BFGS: 2041 11:51:49 -200.435601 0.0000 BFGS: 2042 11:51:49 -200.435601 0.0000 BFGS: 2043 11:51:50 -200.435601 0.0000 BFGS: 2044 11:51:50 -200.434979 0.1250 BFGS: 2045 11:51:50 -200.435596 0.0000 BFGS: 2046 11:51:50 -200.434974 0.1250 BFGS: 2047 11:51:50 -200.434969 0.1250 BFGS: 2048 11:51:50 -200.023494 0.0092 BFGS: 2049 11:51:50 -200.051817 0.0086 BFGS: 2050 11:51:50 -200.439031 0.0001 BFGS: 2051 11:51:50 -200.435615 0.0000 BFGS: 2052 11:51:50 -200.435634 0.0000 BFGS: 2053 11:51:50 -200.435631 0.0000 BFGS: 2054 11:51:50 -200.435634 0.0000 BFGS: 2055 11:51:50 -200.435653 0.0000 BFGS: 2056 11:51:50 -200.435635 0.0000 BFGS: 2057 11:51:50 -200.435632 0.0000 BFGS: 2058 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11:51:52 -200.120871 0.1175 BFGS: 2110 11:51:52 -199.710704 0.0162 BFGS: 2111 11:51:52 -199.759721 0.1089 BFGS: 2112 11:51:52 -199.717130 0.0161 BFGS: 2113 11:51:52 -199.722100 0.1306 BFGS: 2114 11:51:52 -199.717736 0.0160 BFGS: 2115 11:51:52 -199.718277 0.0160 BFGS: 2116 11:51:52 -200.129110 0.0069 BFGS: 2117 11:51:52 -200.439423 0.0001 BFGS: 2118 11:51:52 -200.434991 0.1250 BFGS: 2119 11:51:52 -200.431178 0.1249 BFGS: 2120 11:51:52 -200.019719 0.0093 BFGS: 2121 11:51:52 -200.048300 0.0087 BFGS: 2122 11:51:52 -200.439109 0.0001 BFGS: 2123 11:51:52 -200.435609 0.0000 BFGS: 2124 11:51:52 -200.435629 0.0000 BFGS: 2125 11:51:52 -200.435635 0.0000 BFGS: 2126 11:51:52 -200.435655 0.0000 BFGS: 2127 11:51:52 -200.435637 0.0000 BFGS: 2128 11:51:53 -200.435011 0.1250 BFGS: 2129 11:51:53 -200.435627 0.0000 BFGS: 2130 11:51:53 -200.435005 0.1250 BFGS: 2131 11:51:53 -200.435001 0.1250 BFGS: 2132 11:51:53 -200.022888 0.1152 BFGS: 2133 11:51:53 -199.613120 0.0184 BFGS: 2134 11:51:53 -199.669445 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11:51:54 -200.435622 0.0000 BFGS: 2161 11:51:54 -200.435000 0.1250 BFGS: 2162 11:51:54 -200.435618 0.0000 BFGS: 2163 11:51:54 -200.435618 0.0000 BFGS: 2164 11:51:54 -200.435618 0.0000 BFGS: 2165 11:51:54 -200.435618 0.0000 BFGS: 2166 11:51:54 -200.434996 0.1250 BFGS: 2167 11:51:54 -200.434996 0.1250 BFGS: 2168 11:51:54 -200.023520 0.0092 BFGS: 2169 11:51:54 -200.051841 0.0086 BFGS: 2170 11:51:54 -200.438998 0.0001 BFGS: 2171 11:51:54 -200.435615 0.0000 BFGS: 2172 11:51:54 -200.435634 0.0000 BFGS: 2173 11:51:54 -200.435009 0.1250 BFGS: 2174 11:51:54 -200.435626 0.0000 BFGS: 2175 11:51:54 -200.435626 0.0000 BFGS: 2176 11:51:54 -200.435626 0.0000 BFGS: 2177 11:51:54 -200.435626 0.0000 BFGS: 2178 11:51:55 -200.435004 0.1250 BFGS: 2179 11:51:55 -200.435001 0.1250 BFGS: 2180 11:51:55 -200.023526 0.0092 BFGS: 2181 11:51:55 -200.051213 0.1158 BFGS: 2182 11:51:55 -200.024979 0.1152 BFGS: 2183 11:51:55 -199.614619 0.1279 BFGS: 2184 11:51:55 -199.206472 0.0273 BFGS: 2185 11:51:55 -199.278230 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11:53:56 -200.435631 0.0000 BFGS: 5935 11:53:56 -200.435009 0.1250 BFGS: 5936 11:53:56 -200.435629 0.0000 BFGS: 5937 11:53:56 -200.435007 0.1250 BFGS: 5938 11:53:56 -200.435627 0.0000 BFGS: 5939 11:53:56 -200.435627 0.0000 BFGS: 5940 11:53:56 -200.435627 0.0000 BFGS: 5941 11:53:56 -200.435627 0.0000 BFGS: 5942 11:53:56 -200.435627 0.0000 BFGS: 5943 11:53:56 -200.435627 0.0000 BFGS: 5944 11:53:56 -200.435005 0.1250 BFGS: 5945 11:53:57 -200.435625 0.0000 BFGS: 5946 11:53:57 -200.435003 0.1250 BFGS: 5947 11:53:57 -200.435626 0.0000 BFGS: 5948 11:53:57 -200.435626 0.0000 BFGS: 5949 11:53:57 -200.435626 0.0000 BFGS: 5950 11:53:57 -200.435626 0.0000 BFGS: 5951 11:53:57 -200.435004 0.1250 BFGS: 5952 11:53:57 -200.435624 0.0000 BFGS: 5953 11:53:57 -200.435624 0.0000 BFGS: 5954 11:53:57 -200.435002 0.1250 BFGS: 5955 11:53:57 -200.435000 0.1250 BFGS: 5956 11:53:57 -200.022887 0.1152 BFGS: 5957 11:53:57 -199.613119 0.0184 BFGS: 5958 11:53:57 -199.669444 0.0171 BFGS: 5959 11:53:57 -200.080071 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0.0000 BFGS: 9836 11:55:18 -200.435514 0.0000 BFGS: 9837 11:55:18 -200.435514 0.0000 BFGS: 9838 11:55:18 -200.435514 0.0000 BFGS: 9839 11:55:18 -200.435514 0.0000 BFGS: 9840 11:55:18 -200.435514 0.0000 BFGS: 9841 11:55:18 -200.435514 0.0000 BFGS: 9842 11:55:18 -200.434892 0.1250 BFGS: 9843 11:55:18 -200.435495 0.0000 BFGS: 9844 11:55:18 -200.435495 0.0000 BFGS: 9845 11:55:19 -200.434873 0.1250 BFGS: 9846 11:55:19 -200.435473 0.0000 BFGS: 9847 11:55:19 -200.435473 0.0000 BFGS: 9848 11:55:19 -200.435473 0.0000 BFGS: 9849 11:55:19 -200.434851 0.1250 BFGS: 9850 11:55:19 -200.435453 0.0000 BFGS: 9851 11:55:19 -200.434831 0.1250 BFGS: 9852 11:55:19 -200.435431 0.0000 BFGS: 9853 11:55:19 -200.435431 0.0000 BFGS: 9854 11:55:19 -200.435431 0.0000 BFGS: 9855 11:55:19 -200.435431 0.0000 BFGS: 9856 11:55:19 -200.435431 0.0000 BFGS: 9857 11:55:19 -200.435431 0.0000 BFGS: 9858 11:55:19 -200.435431 0.0000 BFGS: 9859 11:55:19 -200.435431 0.0000 BFGS: 9860 11:55:19 -200.435431 0.0000 BFGS: 9861 11:55:19 -200.435431 0.0000 BFGS: 9862 11:55:19 -200.435431 0.0000 BFGS: 9863 11:55:19 -200.435431 0.0000 BFGS: 9864 11:55:19 -200.435431 0.0000 BFGS: 9865 11:55:19 -200.435431 0.0000 BFGS: 9866 11:55:19 -200.435431 0.0000 BFGS: 9867 11:55:19 -200.434809 0.1250 BFGS: 9868 11:55:19 -200.435412 0.0000 BFGS: 9869 11:55:19 -200.435412 0.0000 BFGS: 9870 11:55:19 -200.435412 0.0000 BFGS: 9871 11:55:19 -200.435412 0.0000 BFGS: 9872 11:55:19 -200.435412 0.0000 BFGS: 9873 11:55:19 -200.435412 0.0000 BFGS: 9874 11:55:19 -200.434790 0.1250 BFGS: 9875 11:55:19 -200.435390 0.0000 BFGS: 9876 11:55:19 -200.435390 0.0000 BFGS: 9877 11:55:19 -200.435390 0.0000 BFGS: 9878 11:55:19 -200.435390 0.0000 BFGS: 9879 11:55:19 -200.435390 0.0000 BFGS: 9880 11:55:19 -200.435390 0.0000 BFGS: 9881 11:55:19 -200.435390 0.0000 BFGS: 9882 11:55:19 -200.435390 0.0000 BFGS: 9883 11:55:19 -200.435390 0.0000 BFGS: 9884 11:55:19 -200.435390 0.0000 BFGS: 9885 11:55:19 -200.435390 0.0000 BFGS: 9886 11:55:19 -200.435390 0.0000 BFGS: 9887 11:55:19 -200.435390 0.0000 BFGS: 9888 11:55:19 -200.435390 0.0000 BFGS: 9889 11:55:19 -200.435390 0.0000 BFGS: 9890 11:55:19 -200.435390 0.0000 BFGS: 9891 11:55:19 -200.434768 0.1250 BFGS: 9892 11:55:19 -200.435371 0.0000 BFGS: 9893 11:55:19 -200.435371 0.0000 BFGS: 9894 11:55:19 -200.435371 0.0000 BFGS: 9895 11:55:19 -200.435371 0.0000 BFGS: 9896 11:55:19 -200.435371 0.0000 BFGS: 9897 11:55:19 -200.435371 0.0000 BFGS: 9898 11:55:19 -200.435371 0.0000 BFGS: 9899 11:55:19 -200.435371 0.0000 BFGS: 9900 11:55:19 -200.435371 0.0000 BFGS: 9901 11:55:19 -200.434749 0.1250 BFGS: 9902 11:55:19 -200.434727 0.1250 BFGS: 9903 11:55:19 -200.023252 0.0092 BFGS: 9904 11:55:19 -200.051593 0.0086 BFGS: 9905 11:55:19 -200.439166 0.0001 BFGS: 9906 11:55:19 -200.435617 0.0000 BFGS: 9907 11:55:19 -200.435636 0.0000 BFGS: 9908 11:55:19 -200.435634 0.0000 BFGS: 9909 11:55:20 -200.435633 0.0000 BFGS: 9910 11:55:20 -200.435013 0.1250 BFGS: 9911 11:55:20 -200.435633 0.0000 BFGS: 9912 11:55:20 -200.435633 0.0000 BFGS: 9913 11:55:20 -200.435012 0.1250 BFGS: 9914 11:55:20 -200.435632 0.0000 BFGS: 9915 11:55:20 -200.435632 0.0000 BFGS: 9916 11:55:20 -200.435632 0.0000 BFGS: 9917 11:55:20 -200.435010 0.1250 BFGS: 9918 11:55:20 -200.435631 0.0000 BFGS: 9919 11:55:20 -200.435631 0.0000 BFGS: 9920 11:55:20 -200.435631 0.0000 BFGS: 9921 11:55:20 -200.435631 0.0000 BFGS: 9922 11:55:20 -200.435631 0.0000 BFGS: 9923 11:55:20 -200.435009 0.1250 BFGS: 9924 11:55:20 -200.435629 0.0000 BFGS: 9925 11:55:20 -200.435629 0.0000 BFGS: 9926 11:55:20 -200.435629 0.0000 BFGS: 9927 11:55:20 -200.435629 0.0000 BFGS: 9928 11:55:20 -200.435629 0.0000 BFGS: 9929 11:55:20 -200.435007 0.1250 BFGS: 9930 11:55:20 -200.435628 0.0000 BFGS: 9931 11:55:20 -200.435628 0.0000 BFGS: 9932 11:55:20 -200.435628 0.0000 BFGS: 9933 11:55:20 -200.435628 0.0000 BFGS: 9934 11:55:20 -200.435628 0.0000 BFGS: 9935 11:55:20 -200.435628 0.0000 BFGS: 9936 11:55:20 -200.435006 0.1250 BFGS: 9937 11:55:20 -200.435627 0.0000 BFGS: 9938 11:55:20 -200.435627 0.0000 BFGS: 9939 11:55:20 -200.435627 0.0000 BFGS: 9940 11:55:20 -200.435627 0.0000 BFGS: 9941 11:55:20 -200.435627 0.0000 BFGS: 9942 11:55:20 -200.435627 0.0000 BFGS: 9943 11:55:20 -200.435627 0.0000 BFGS: 9944 11:55:21 -200.435627 0.0000 BFGS: 9945 11:55:21 -200.435627 0.0000 BFGS: 9946 11:55:21 -200.435627 0.0000 BFGS: 9947 11:55:21 -200.435005 0.1250 BFGS: 9948 11:55:21 -200.435625 0.0000 BFGS: 9949 11:55:21 -200.435625 0.0000 BFGS: 9950 11:55:21 -200.435625 0.0000 BFGS: 9951 11:55:21 -200.435625 0.0000 BFGS: 9952 11:55:21 -200.435003 0.1250 BFGS: 9953 11:55:21 -200.435627 0.0000 BFGS: 9954 11:55:21 -200.435627 0.0000 BFGS: 9955 11:55:21 -200.435005 0.1250 BFGS: 9956 11:55:21 -200.435004 0.1250 BFGS: 9957 11:55:21 -200.022890 0.1152 BFGS: 9958 11:55:21 -199.613123 0.0184 BFGS: 9959 11:55:21 -199.669448 0.0171 BFGS: 9960 11:55:21 -200.080075 0.0080 BFGS: 9961 11:55:21 -200.440390 0.0001 BFGS: 9962 11:55:21 -200.435614 0.0000 BFGS: 9963 11:55:21 -200.435633 0.0000 BFGS: 9964 11:55:21 -200.435630 0.0000 BFGS: 9965 11:55:21 -200.435632 0.0000 BFGS: 9966 11:55:21 -200.435649 0.0000 BFGS: 9967 11:55:21 -200.435633 0.0000 BFGS: 9968 11:55:21 -200.435629 0.0000 BFGS: 9969 11:55:21 -200.435632 0.0000 BFGS: 9970 11:55:21 -200.435651 0.0000 BFGS: 9971 11:55:21 -200.435013 0.1250 BFGS: 9972 11:55:21 -200.435621 0.0000 BFGS: 9973 11:55:21 -200.434999 0.1250 BFGS: 9974 11:55:21 -200.434986 0.1250 BFGS: 9975 11:55:21 -200.023510 0.0092 BFGS: 9976 11:55:21 -200.051834 0.0086 BFGS: 9977 11:55:21 -200.438526 0.1251 BFGS: 9978 11:55:21 -200.076722 0.0081 BFGS: 9979 11:55:22 -200.098592 0.0076 BFGS: 9980 11:55:22 -200.437236 0.0000 BFGS: 9981 11:55:22 -200.435629 0.0000 BFGS: 9982 11:55:22 -200.435012 0.1250 BFGS: 9983 11:55:22 -200.435629 0.0000 BFGS: 9984 11:55:22 -200.435007 0.1250 BFGS: 9985 11:55:22 -200.435003 0.1250 BFGS: 9986 11:55:22 -200.023530 0.0092 BFGS: 9987 11:55:22 -200.051850 0.0086 BFGS: 9988 11:55:22 -200.438366 0.1251 BFGS: 9989 11:55:22 -200.076730 0.0081 BFGS: 9990 11:55:22 -200.097952 0.1170 BFGS: 9991 11:55:22 -200.078137 0.0080 BFGS: 9992 11:55:22 -200.078814 0.1165 BFGS: 9993 11:55:22 -200.078222 0.0080 BFGS: 9994 11:55:22 -200.078300 0.0080 BFGS: 9995 11:55:22 -200.421870 0.1247 BFGS: 9996 11:55:22 -200.098412 0.1170 BFGS: 9997 11:55:22 -199.688342 0.0167 BFGS: 9998 11:55:22 -199.739517 0.0156 BFGS: 9999 11:55:22 -200.149810 0.1182 BFGS: 10000 11:55:22 -199.787239 0.0145 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.1726432149486e-28 eV/Angstrom Maximum stress component: 0.00013858632906499227 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 1.44406447e-32 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.36465557e-31] [5.00000000e-01 7.50000000e-01 6.38998527e-31] [8.14772211e-32 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [1.74258877e-32 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 3.51990714e-31] [7.50000000e-01 5.00000000e-01 4.22388857e-31] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[13.656954424023386, -7.408528565398447e-30, 1.3620534012284994e-29], [-4.473095304669551e-30, 13.656954424023386, -4.260584441620978e-16], [-5.525094163256467e-30, -4.260584441620863e-16, 13.656954424023386]]) forces = [[ 1.61601561e-29 -8.76644783e-60 1.61170602e-59] [-3.77070310e-29 2.04550449e-59 -3.76064738e-59] [ 6.46919169e-60 -1.97513020e-29 6.16184892e-46] [ 6.46919169e-60 -1.97513020e-29 6.16184892e-46] [-1.59812795e-59 -1.23236978e-45 3.95026039e-29] [-1.30755923e-59 -1.00830255e-45 3.23203123e-29] [-6.88086752e-59 2.10082030e-28 -6.55396657e-45] [ 6.52800252e-59 -1.99308592e-28 6.21786572e-45] [ 2.51380207e-29 -1.36366966e-59 2.50709825e-59] [ 3.59114581e-30 -1.94809952e-60 3.58156893e-60] [-8.78970375e-59 -6.77803381e-45 2.17264321e-28] [ 8.49913503e-59 6.55396657e-45 -2.10082030e-28]] stress = [1.38586329e-04 1.38586329e-04 1.38586329e-04 9.19787594e-21 2.20288327e-35 2.90726723e-51] energy per atom = -16.648936544096504 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0