element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: ABC_hP18_186_3b_3a_3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2065', '6.2242006', '0.00063980566', '0.16869096', '0.33292629', '0.59090148', '0.75150695', '0.91046613', '0.079035258', '0.25019014', '0.42200299'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 5.9090148e-01] [3.3333333e-01 6.6666667e-01 7.5150695e-01] [3.3333333e-01 6.6666667e-01 9.1046613e-01] [0.0000000e+00 0.0000000e+00 6.3980566e-04] [0.0000000e+00 0.0000000e+00 1.6869096e-01] [0.0000000e+00 0.0000000e+00 3.3292629e-01] [3.3333333e-01 6.6666667e-01 7.9035258e-02] [3.3333333e-01 6.6666667e-01 2.5019014e-01] [3.3333333e-01 6.6666667e-01 4.2200299e-01]] spacegroup = 186 cell = [[4.2065, 0, 0], [-2.10325, 3.6429358610192, 0], [0, 0, 26.1821]] ========================================= Step Time Energy fmax BFGS: 0 11:15:27 -421.939691 22.9567 BFGS: 1 11:15:27 -421.011197 22.7062 BFGS: 2 11:15:27 -420.094991 22.4577 BFGS: 3 11:15:27 -419.192817 22.2109 BFGS: 4 11:15:27 -418.305722 21.9657 BFGS: 5 11:15:27 -417.435388 21.0784 BFGS: 6 11:15:27 -416.630468 20.8397 BFGS: 7 11:15:27 -415.846535 20.6008 BFGS: 8 11:15:27 -415.085481 20.3616 BFGS: 9 11:15:27 -414.349731 20.1214 BFGS: 10 11:15:27 -413.641133 19.8799 BFGS: 11 11:15:27 -412.961099 19.6368 BFGS: 12 11:15:27 -412.310465 19.3919 BFGS: 13 11:15:27 -411.689459 19.0349 BFGS: 14 11:15:27 -411.105829 18.7861 BFGS: 15 11:15:27 -410.549695 18.5353 BFGS: 16 11:15:27 -410.019063 18.2824 BFGS: 17 11:15:27 -409.510029 18.0278 BFGS: 18 11:15:27 -409.018117 17.7721 BFGS: 19 11:15:27 -408.538301 17.5155 BFGS: 20 11:15:27 -408.064463 17.2587 BFGS: 21 11:15:27 -407.590016 17.0022 BFGS: 22 11:15:27 -407.108298 16.7469 BFGS: 23 11:15:27 -406.621218 16.4970 BFGS: 24 11:15:27 -406.133968 16.2581 BFGS: 25 11:15:27 -405.643397 16.0295 BFGS: 26 11:15:27 -405.148354 15.8106 BFGS: 27 11:15:27 -404.648545 15.6003 BFGS: 28 11:15:27 -404.144919 15.3977 BFGS: 29 11:15:27 -403.639332 15.2018 BFGS: 30 11:15:27 -403.133922 15.0116 BFGS: 31 11:15:27 -402.630805 14.8263 BFGS: 32 11:15:27 -402.131844 14.6453 BFGS: 33 11:15:27 -401.638474 14.4680 BFGS: 34 11:15:27 -401.151620 14.2942 BFGS: 35 11:15:27 -400.671564 14.1236 BFGS: 36 11:15:27 -400.197340 13.9564 BFGS: 37 11:15:27 -399.727929 13.7927 BFGS: 38 11:15:27 -399.261359 13.6328 BFGS: 39 11:15:27 -398.795482 13.4772 BFGS: 40 11:15:27 -398.327973 13.3262 BFGS: 41 11:15:27 -397.856562 13.1801 BFGS: 42 11:15:27 -397.379494 13.0392 BFGS: 43 11:15:27 -396.894775 12.9037 BFGS: 44 11:15:27 -396.401631 12.7736 BFGS: 45 11:15:27 -395.899382 12.6488 BFGS: 46 11:15:27 -395.387948 12.5293 BFGS: 47 11:15:27 -394.867519 12.4147 BFGS: 48 11:15:27 -394.338943 12.3049 BFGS: 49 11:15:27 -393.802642 12.1994 BFGS: 50 11:15:27 -393.259663 12.0980 BFGS: 51 11:15:27 -392.710660 12.0003 BFGS: 52 11:15:27 -392.156818 11.9060 BFGS: 53 11:15:27 -391.598968 11.8147 BFGS: 54 11:15:27 -391.037687 11.7263 BFGS: 55 11:15:27 -390.473911 11.6405 BFGS: 56 11:15:27 -389.907432 10.9531 BFGS: 57 11:15:27 -389.340400 10.8708 BFGS: 58 11:15:27 -388.772020 10.7906 BFGS: 59 11:15:27 -388.202850 10.7122 BFGS: 60 11:15:27 -387.633314 10.6357 BFGS: 61 11:15:27 -387.064029 10.7140 BFGS: 62 11:15:27 -386.487796 10.4863 BFGS: 63 11:15:27 -385.912686 10.4132 BFGS: 64 11:15:27 -385.338376 10.3413 BFGS: 65 11:15:27 -384.765197 10.2707 BFGS: 66 11:15:27 -384.193323 10.2012 BFGS: 67 11:15:27 -383.622780 10.1328 BFGS: 68 11:15:27 -383.053778 10.0653 BFGS: 69 11:15:27 -382.486279 9.9987 BFGS: 70 11:15:27 -381.920359 9.9329 BFGS: 71 11:15:27 -381.356306 9.8679 BFGS: 72 11:15:27 -380.793720 9.8036 BFGS: 73 11:15:27 -380.232785 9.7401 BFGS: 74 11:15:27 -379.673453 9.6773 BFGS: 75 11:15:27 -379.115753 9.6151 BFGS: 76 11:15:27 -378.559656 9.5535 BFGS: 77 11:15:27 -378.005306 9.4924 BFGS: 78 11:15:28 -377.452457 9.4320 BFGS: 79 11:15:28 -376.901192 9.3721 BFGS: 80 11:15:28 -376.351573 9.3127 BFGS: 81 11:15:28 -375.803421 9.2538 BFGS: 82 11:15:28 -375.256818 9.1954 BFGS: 83 11:15:28 -374.711817 9.1375 BFGS: 84 11:15:28 -374.168345 9.0800 BFGS: 85 11:15:28 -373.626270 9.0230 BFGS: 86 11:15:28 -373.085617 8.9664 BFGS: 87 11:15:28 -372.546447 8.9102 BFGS: 88 11:15:28 -372.008687 8.8545 BFGS: 89 11:15:28 -371.472494 8.7992 BFGS: 90 11:15:28 -370.937525 8.7443 BFGS: 91 11:15:28 -370.403952 8.6897 BFGS: 92 11:15:28 -369.871807 8.6356 BFGS: 93 11:15:28 -369.340976 8.5818 BFGS: 94 11:15:28 -368.811568 8.5284 BFGS: 95 11:15:28 -368.283443 8.4754 BFGS: 96 11:15:28 -367.756607 8.4227 BFGS: 97 11:15:28 -367.231113 8.3705 BFGS: 98 11:15:28 -366.706973 8.3185 BFGS: 99 11:15:28 -366.184125 8.2669 BFGS: 100 11:15:28 -365.662546 8.2157 BFGS: 101 11:15:28 -365.142290 8.1648 BFGS: 102 11:15:28 -364.623272 8.1142 BFGS: 103 11:15:28 -364.105571 8.0640 BFGS: 104 11:15:28 -363.589111 8.0141 BFGS: 105 11:15:28 -363.073934 7.9645 BFGS: 106 11:15:28 -362.560028 7.9152 BFGS: 107 11:15:28 -362.047405 7.8663 BFGS: 108 11:15:28 -361.536037 7.8177 BFGS: 109 11:15:28 -361.026577 7.8576 BFGS: 110 11:15:28 -360.513066 7.7205 BFGS: 111 11:15:28 -360.001093 7.6723 BFGS: 112 11:15:28 -359.490548 7.7100 BFGS: 113 11:15:28 -358.977006 7.6609 BFGS: 114 11:15:28 -358.464486 7.5287 BFGS: 115 11:15:28 -357.953652 7.4813 BFGS: 116 11:15:28 -357.444111 7.4343 BFGS: 117 11:15:28 -356.935912 7.3875 BFGS: 118 11:15:28 -356.428958 7.3411 BFGS: 119 11:15:28 -355.923385 7.2949 BFGS: 120 11:15:28 -355.418937 7.2491 BFGS: 121 11:15:28 -354.915736 7.2036 BFGS: 122 11:15:28 -354.413844 7.1583 BFGS: 123 11:15:28 -353.913164 7.1134 BFGS: 124 11:15:28 -353.413761 7.0688 BFGS: 125 11:15:28 -352.915620 7.0244 BFGS: 126 11:15:28 -352.417772 6.7043 BFGS: 127 11:15:28 -351.923134 6.6608 BFGS: 128 11:15:28 -351.429613 6.6176 BFGS: 129 11:15:28 -350.937300 6.5747 BFGS: 130 11:15:28 -350.446226 6.5321 BFGS: 131 11:15:28 -349.956359 6.4897 BFGS: 132 11:15:28 -349.467755 6.4476 BFGS: 133 11:15:28 -348.980388 6.4058 BFGS: 134 11:15:28 -348.494215 6.3643 BFGS: 135 11:15:28 -348.009285 6.3231 BFGS: 136 11:15:28 -347.525596 6.2822 BFGS: 137 11:15:28 -347.043166 6.2415 BFGS: 138 11:15:28 -346.561957 6.2011 BFGS: 139 11:15:28 -346.081956 6.1610 BFGS: 140 11:15:28 -345.603168 6.1212 BFGS: 141 11:15:28 -345.125632 6.0816 BFGS: 142 11:15:28 -344.649488 6.1474 BFGS: 143 11:15:28 -344.167149 6.0025 BFGS: 144 11:15:28 -343.686586 5.9631 BFGS: 145 11:15:28 -343.207291 5.9240 BFGS: 146 11:15:28 -342.729235 5.8851 BFGS: 147 11:15:28 -342.252569 5.9465 BFGS: 148 11:15:28 -341.770604 5.9066 BFGS: 149 11:15:28 -341.289898 5.8669 BFGS: 150 11:15:28 -340.810395 5.7303 BFGS: 151 11:15:28 -340.332686 5.6922 BFGS: 152 11:15:28 -339.856258 5.6543 BFGS: 153 11:15:28 -339.381087 5.6167 BFGS: 154 11:15:28 -338.907199 5.5794 BFGS: 155 11:15:28 -338.434554 5.5423 BFGS: 156 11:15:28 -337.963231 5.5055 BFGS: 157 11:15:28 -337.493259 5.5597 BFGS: 158 11:15:28 -337.018802 5.4321 BFGS: 159 11:15:28 -336.546512 5.3955 BFGS: 160 11:15:28 -336.075101 5.3593 BFGS: 161 11:15:28 -335.604987 5.3233 BFGS: 162 11:15:28 -335.136145 5.2875 BFGS: 163 11:15:28 -334.668578 5.2520 BFGS: 164 11:15:28 -334.202358 5.2168 BFGS: 165 11:15:28 -333.737310 5.1818 BFGS: 166 11:15:28 -333.273574 5.1471 BFGS: 167 11:15:28 -332.811072 5.1126 BFGS: 168 11:15:28 -332.349840 5.0783 BFGS: 169 11:15:28 -331.890109 5.0442 BFGS: 170 11:15:28 -331.431347 5.0105 BFGS: 171 11:15:28 -330.973848 4.9769 BFGS: 172 11:15:28 -330.517559 4.9436 BFGS: 173 11:15:28 -330.062545 4.9105 BFGS: 174 11:15:28 -329.608715 4.8777 BFGS: 175 11:15:28 -329.156305 4.8450 BFGS: 176 11:15:28 -328.704066 4.4646 BFGS: 177 11:15:28 -328.255702 4.4327 BFGS: 178 11:15:28 -327.808484 4.4011 BFGS: 179 11:15:28 -327.362432 4.3697 BFGS: 180 11:15:28 -326.917567 4.3385 BFGS: 181 11:15:28 -326.473878 4.3075 BFGS: 182 11:15:28 -326.031346 4.2768 BFGS: 183 11:15:28 -325.590099 4.2462 BFGS: 184 11:15:28 -325.149936 4.2159 BFGS: 185 11:15:28 -324.711236 4.3457 BFGS: 186 11:15:28 -324.260946 4.1550 BFGS: 187 11:15:28 -323.813056 4.1245 BFGS: 188 11:15:28 -323.366393 4.0942 BFGS: 189 11:15:28 -322.920983 4.0641 BFGS: 190 11:15:28 -322.476813 4.0343 BFGS: 191 11:15:28 -322.033890 4.0046 BFGS: 192 11:15:28 -321.592223 3.9752 BFGS: 193 11:15:28 -321.151765 3.9460 BFGS: 194 11:15:28 -320.712581 3.9171 BFGS: 195 11:15:28 -320.274786 4.0381 BFGS: 196 11:15:28 -319.827095 3.8590 BFGS: 197 11:15:28 -319.381725 3.8299 BFGS: 198 11:15:28 -318.937632 3.8011 BFGS: 199 11:15:28 -318.494831 3.7725 BFGS: 200 11:15:28 -318.053279 3.6936 BFGS: 201 11:15:28 -317.613290 3.6658 BFGS: 202 11:15:28 -317.174533 3.6383 BFGS: 203 11:15:28 -316.737055 3.6109 BFGS: 204 11:15:28 -316.300807 3.5838 BFGS: 205 11:15:28 -315.865787 3.5569 BFGS: 206 11:15:28 -315.432015 3.5302 BFGS: 207 11:15:28 -314.999493 3.5036 BFGS: 208 11:15:28 -314.568260 3.4773 BFGS: 209 11:15:28 -314.138171 3.4512 BFGS: 210 11:15:28 -313.709308 3.4252 BFGS: 211 11:15:28 -313.281661 3.3995 BFGS: 212 11:15:28 -312.855231 3.3739 BFGS: 213 11:15:28 -312.429981 3.3486 BFGS: 214 11:15:28 -312.005957 3.3234 BFGS: 215 11:15:28 -311.583287 3.2984 BFGS: 216 11:15:28 -311.161652 3.2736 BFGS: 217 11:15:28 -310.741200 3.2490 BFGS: 218 11:15:28 -310.321893 3.2246 BFGS: 219 11:15:28 -309.903801 3.2003 BFGS: 220 11:15:28 -309.486985 3.1763 BFGS: 221 11:15:28 -309.071239 3.1524 BFGS: 222 11:15:29 -308.656664 3.1287 BFGS: 223 11:15:29 -308.243237 3.1052 BFGS: 224 11:15:29 -307.830969 3.0818 BFGS: 225 11:15:29 -307.419865 3.0586 BFGS: 226 11:15:29 -307.009938 3.0356 BFGS: 227 11:15:29 -306.601118 3.0128 BFGS: 228 11:15:29 -306.193442 2.9901 BFGS: 229 11:15:29 -305.786905 2.9676 BFGS: 230 11:15:29 -305.381557 2.9453 BFGS: 231 11:15:29 -304.977369 2.9231 BFGS: 232 11:15:29 -304.574195 2.9011 BFGS: 233 11:15:29 -304.172278 2.8792 BFGS: 234 11:15:29 -303.771453 2.8575 BFGS: 235 11:15:29 -303.371923 2.8358 BFGS: 236 11:15:29 -302.973907 2.8141 BFGS: 237 11:15:29 -302.576482 2.7929 BFGS: 238 11:15:29 -302.179986 2.7718 BFGS: 239 11:15:29 -301.784544 2.7510 BFGS: 240 11:15:29 -301.390267 2.7302 BFGS: 241 11:15:29 -300.997014 2.7096 BFGS: 242 11:15:29 -300.604854 2.6892 BFGS: 243 11:15:29 -300.213767 2.6689 BFGS: 244 11:15:29 -299.823836 2.6487 BFGS: 245 11:15:29 -299.434916 2.6287 BFGS: 246 11:15:29 -299.047023 2.6089 BFGS: 247 11:15:29 -298.660227 2.5892 BFGS: 248 11:15:29 -298.274469 2.5696 BFGS: 249 11:15:29 -297.889786 2.5502 BFGS: 250 11:15:29 -297.506151 2.5309 BFGS: 251 11:15:29 -297.123542 2.5117 BFGS: 252 11:15:29 -296.742042 2.4927 BFGS: 253 11:15:29 -296.361740 2.4738 BFGS: 254 11:15:29 -295.982291 2.4550 BFGS: 255 11:15:29 -295.603793 2.4364 BFGS: 256 11:15:29 -295.226382 2.4179 BFGS: 257 11:15:29 -294.849969 2.3996 BFGS: 258 11:15:29 -294.474620 2.3814 BFGS: 259 11:15:29 -294.100207 2.3633 BFGS: 260 11:15:29 -293.726923 2.3454 BFGS: 261 11:15:29 -293.354572 2.3275 BFGS: 262 11:15:29 -292.983244 2.3098 BFGS: 263 11:15:29 -292.612889 2.2923 BFGS: 264 11:15:29 -292.243593 2.2748 BFGS: 265 11:15:29 -291.875483 2.2575 BFGS: 266 11:15:29 -291.508123 2.2403 BFGS: 267 11:15:29 -291.141727 2.2232 BFGS: 268 11:15:29 -290.776312 2.2062 BFGS: 269 11:15:29 -290.411896 2.1894 BFGS: 270 11:15:29 -290.048465 2.1727 BFGS: 271 11:15:29 -289.685975 2.1561 BFGS: 272 11:15:29 -289.324709 2.1395 BFGS: 273 11:15:29 -288.964417 2.1231 BFGS: 274 11:15:29 -288.604833 2.1069 BFGS: 275 11:15:29 -288.246169 2.0907 BFGS: 276 11:15:29 -287.888482 2.0747 BFGS: 277 11:15:29 -287.531767 2.0588 BFGS: 278 11:15:29 -287.176396 1.8322 BFGS: 279 11:15:29 -286.823254 1.8168 BFGS: 280 11:15:29 -286.471043 1.8016 BFGS: 281 11:15:29 -286.119775 1.7864 BFGS: 282 11:15:29 -285.769377 1.7714 BFGS: 283 11:15:29 -285.419911 1.7565 BFGS: 284 11:15:29 -285.071383 1.7417 BFGS: 285 11:15:29 -284.723760 1.7269 BFGS: 286 11:15:29 -284.377025 1.7123 BFGS: 287 11:15:29 -284.031235 1.6978 BFGS: 288 11:15:29 -283.686417 1.6834 BFGS: 289 11:15:29 -283.342436 1.6691 BFGS: 290 11:15:29 -282.999349 1.6549 BFGS: 291 11:15:29 -282.657179 1.6408 BFGS: 292 11:15:29 -282.315909 1.6268 BFGS: 293 11:15:29 -281.975544 1.6129 BFGS: 294 11:15:29 -281.636305 1.5991 BFGS: 295 11:15:29 -281.297765 1.5854 BFGS: 296 11:15:29 -280.960048 1.5718 BFGS: 297 11:15:29 -280.623226 1.5583 BFGS: 298 11:15:29 -280.287273 1.5449 BFGS: 299 11:15:29 -279.952225 1.5316 BFGS: 300 11:15:29 -279.618044 1.5184 BFGS: 301 11:15:29 -279.284931 1.5052 BFGS: 302 11:15:29 -278.952478 1.4921 BFGS: 303 11:15:29 -278.621142 1.4792 BFGS: 304 11:15:29 -278.290432 1.4663 BFGS: 305 11:15:29 -277.960986 1.4534 BFGS: 306 11:15:29 -277.632020 1.4408 BFGS: 307 11:15:29 -277.303893 1.4282 BFGS: 308 11:15:29 -276.976622 1.4157 BFGS: 309 11:15:29 -276.650191 1.4033 BFGS: 310 11:15:29 -276.324622 1.3910 BFGS: 311 11:15:29 -275.999904 1.3788 BFGS: 312 11:15:29 -275.676014 1.3667 BFGS: 313 11:15:29 -275.352975 1.3547 BFGS: 314 11:15:29 -275.030917 1.3426 BFGS: 315 11:15:29 -274.709535 1.3308 BFGS: 316 11:15:29 -274.388973 1.3190 BFGS: 317 11:15:29 -274.069413 1.3072 BFGS: 318 11:15:29 -273.750679 1.2955 BFGS: 319 11:15:29 -273.432593 1.2840 BFGS: 320 11:15:29 -273.115356 1.2725 BFGS: 321 11:15:29 -272.798931 1.2612 BFGS: 322 11:15:29 -272.483288 1.2499 BFGS: 323 11:15:29 -272.168473 1.2386 BFGS: 324 11:15:29 -271.854485 1.2275 BFGS: 325 11:15:29 -271.541271 1.2164 BFGS: 326 11:15:29 -271.228880 1.2055 BFGS: 327 11:15:29 -270.917289 1.1946 BFGS: 328 11:15:29 -270.606717 1.1836 BFGS: 329 11:15:29 -270.296702 1.1729 BFGS: 330 11:15:29 -269.987479 1.1622 BFGS: 331 11:15:29 -269.679058 1.1516 BFGS: 332 11:15:29 -269.371402 1.1410 BFGS: 333 11:15:29 -269.064660 1.1305 BFGS: 334 11:15:29 -268.758588 1.1202 BFGS: 335 11:15:29 -268.453277 1.1098 BFGS: 336 11:15:29 -268.148741 1.0996 BFGS: 337 11:15:29 -267.844984 1.0909 BFGS: 338 11:15:29 -267.542002 1.0822 BFGS: 339 11:15:29 -267.239762 1.0735 BFGS: 340 11:15:29 -266.938304 1.0650 BFGS: 341 11:15:29 -266.637614 1.0565 BFGS: 342 11:15:29 -266.337654 1.0480 BFGS: 343 11:15:29 -266.038475 1.0396 BFGS: 344 11:15:29 -265.740044 1.0313 BFGS: 345 11:15:29 -265.442352 1.0230 BFGS: 346 11:15:29 -265.145420 1.0148 BFGS: 347 11:15:29 -264.849233 1.0066 BFGS: 348 11:15:29 -264.553784 0.9985 BFGS: 349 11:15:29 -264.259072 0.9905 BFGS: 350 11:15:29 -263.965110 0.9825 BFGS: 351 11:15:29 -263.671877 0.9746 BFGS: 352 11:15:29 -263.379367 0.9667 BFGS: 353 11:15:29 -263.087604 0.9589 BFGS: 354 11:15:29 -262.796552 0.9512 BFGS: 355 11:15:29 -262.506228 0.9435 BFGS: 356 11:15:29 -262.216643 0.9358 BFGS: 357 11:15:30 -261.927756 0.9283 BFGS: 358 11:15:30 -261.639596 0.9207 BFGS: 359 11:15:30 -261.352157 0.9132 BFGS: 360 11:15:30 -261.065422 0.9058 BFGS: 361 11:15:30 -260.779407 0.8984 BFGS: 362 11:15:30 -260.494092 0.8911 BFGS: 363 11:15:30 -260.209490 0.8839 BFGS: 364 11:15:30 -259.925588 0.8766 BFGS: 365 11:15:30 -259.642384 0.8695 BFGS: 366 11:15:30 -259.359889 0.8624 BFGS: 367 11:15:30 -259.078077 0.8553 BFGS: 368 11:15:30 -258.797039 0.8483 BFGS: 369 11:15:30 -258.516699 0.8413 BFGS: 370 11:15:30 -258.236954 0.8343 BFGS: 371 11:15:30 -257.957912 0.8275 BFGS: 372 11:15:30 -257.679553 0.8207 BFGS: 373 11:15:30 -257.401869 0.8139 BFGS: 374 11:15:30 -257.124871 0.8072 BFGS: 375 11:15:30 -256.848633 0.8005 BFGS: 376 11:15:30 -256.572984 0.7938 BFGS: 377 11:15:30 -256.298007 0.7872 BFGS: 378 11:15:30 -256.023716 0.7807 BFGS: 379 11:15:30 -255.750077 0.7742 BFGS: 380 11:15:30 -255.477115 0.7678 BFGS: 381 11:15:30 -255.204826 0.7614 BFGS: 382 11:15:30 -254.933176 0.7550 BFGS: 383 11:15:30 -254.662210 0.7487 BFGS: 384 11:15:30 -254.391895 0.7424 BFGS: 385 11:15:30 -254.122228 0.7362 BFGS: 386 11:15:30 -253.855310 0.6242 BFGS: 387 11:15:30 -253.589225 0.6182 BFGS: 388 11:15:30 -253.323790 0.6122 BFGS: 389 11:15:30 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11:17:33 -227.416408 0.0000 BFGS: 9972 11:17:33 -227.416407 0.0000 BFGS: 9973 11:17:33 -227.416407 0.0000 BFGS: 9974 11:17:33 -227.416407 0.0000 BFGS: 9975 11:17:33 -227.416407 0.0000 BFGS: 9976 11:17:33 -227.416407 0.0000 BFGS: 9977 11:17:33 -227.416407 0.0000 BFGS: 9978 11:17:33 -227.416407 0.0000 BFGS: 9979 11:17:33 -227.416407 0.0000 BFGS: 9980 11:17:33 -227.416407 0.0000 BFGS: 9981 11:17:33 -227.416407 0.0000 BFGS: 9982 11:17:33 -227.416407 0.0000 BFGS: 9983 11:17:33 -227.416407 0.0000 BFGS: 9984 11:17:33 -227.416407 0.0000 BFGS: 9985 11:17:33 -227.416407 0.0000 BFGS: 9986 11:17:33 -227.416407 0.0000 BFGS: 9987 11:17:33 -227.416407 0.0000 BFGS: 9988 11:17:33 -227.416407 0.0000 BFGS: 9989 11:17:33 -227.416407 0.0000 BFGS: 9990 11:17:33 -227.416407 0.0000 BFGS: 9991 11:17:33 -227.416407 0.0000 BFGS: 9992 11:17:33 -227.416407 0.0000 BFGS: 9993 11:17:33 -227.416407 0.0000 BFGS: 9994 11:17:33 -227.416408 0.0000 BFGS: 9995 11:17:33 -227.416407 0.0000 BFGS: 9996 11:17:33 -227.416407 0.0000 BFGS: 9997 11:17:33 -227.416407 0.0000 BFGS: 9998 11:17:33 -227.416408 0.0000 BFGS: 9999 11:17:33 -227.416408 0.0000 BFGS: 10000 11:17:33 -227.416407 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.569639068111565e-08 eV/Angstrom Maximum stress component: 1.1480982349080054e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.38122913e-01] [6.66666663e-01 3.33333337e-01 1.38122913e-01] [3.33333330e-01 6.66666670e-01 8.04647759e-01] [6.66666663e-01 3.33333337e-01 3.04647759e-01] [3.33333330e-01 6.66666670e-01 8.96209251e-01] [6.66666663e-01 3.33333337e-01 3.96209251e-01] [9.99999997e-01 3.33333342e-09 1.70951607e-02] [9.99999997e-01 3.33333342e-09 5.17095161e-01] [9.99999997e-01 3.33333342e-09 1.83052691e-01] [9.99999997e-01 3.33333342e-09 6.83052691e-01] [9.99999997e-01 3.33333342e-09 3.50425748e-01] [9.99999997e-01 3.33333342e-09 8.50425748e-01] [3.33333330e-01 6.66666670e-01 7.24922335e-02] [6.66666663e-01 3.33333337e-01 5.72492234e-01] [3.33333330e-01 6.66666670e-01 2.39182365e-01] [6.66666663e-01 3.33333337e-01 7.39182365e-01] [3.33333330e-01 6.66666670e-01 4.61695509e-01] [6.66666663e-01 3.33333337e-01 9.61695509e-01]] cellpar = Cell([[6.60822030731725, -5.634529623785432e-16, 2.001935912859394e-14], [-3.304110153658625, 5.722886659940949, -1.9574044656558468e-14], [8.049006151727564e-14, -4.6810944059042445e-14, 79.7609051701205]]) forces = [[ 1.21957558e-23 -2.90025327e-24 1.56963907e-08] [ 4.13487783e-23 -2.90025327e-24 1.56963907e-08] [ 1.95566709e-23 1.38850684e-24 -1.31205344e-08] [-4.60376297e-23 1.40121359e-23 -1.31205344e-08] [ 2.12173903e-23 -2.07244545e-23 1.38029511e-08] [ 2.12173903e-23 -2.07244545e-23 1.38029511e-08] [-6.70359450e-26 3.92422658e-26 -6.62082640e-11] [-6.50341658e-26 3.88570232e-26 -6.62082640e-11] [ 1.18880153e-24 3.68289067e-25 -6.27525677e-10] [-1.08877835e-24 1.15726588e-24 -6.27525677e-10] [-3.66057567e-23 1.27192855e-23 -1.62988562e-10] [ 3.99209274e-23 -1.88397871e-23 -1.62988562e-10] [-7.98060783e-24 -3.74365182e-24 -1.51305434e-08] [-2.25571191e-23 2.15036063e-23 -1.51305434e-08] [ 2.92050750e-23 -3.02723854e-26 5.15809478e-11] [-3.59207533e-24 6.28154214e-24 5.15809478e-11] [-8.06179854e-23 3.81309517e-23 -4.43122582e-10] [ 7.97236384e-23 -3.76108226e-23 -4.43122582e-10]] stress = [-4.53251595e-11 -4.53251595e-11 -1.14809823e-10 -2.18476653e-25 3.93551628e-25 -5.65583064e-25] energy per atom = -12.634244855665273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0