element(s): ['Al', 'Ca', 'Si'] AFLOW prototype label: ABC_hP15_187_agh_f2i_cgh Parameter names: ['a', 'c/a', '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: ['4.2103', '5.1762582', '0.80814108', '0.3941704', '0.41104288', '0.79303978', '0.6991202', '0.90098577'] 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 = [[0. 0. 0. ] [0. 0. 0.80814108] [0.33333333 0.66666667 0.41104288] [0.66666667 0.33333333 0.5 ] [0.66666667 0.33333333 0.6991202 ] [0.66666667 0.33333333 0.90098577] [0.33333333 0.66666667 0. ] [0. 0. 0.3941704 ] [0.33333333 0.66666667 0.79303978]] spacegroup = 187 cell = [[4.2103, 0, 0], [-2.10515, 3.6462267575536, 0], [0, 0, 21.7936]] ========================================= Step Time Energy fmax BFGS: 0 18:56:50 -352.105831 21.926804 BFGS: 1 18:56:50 -351.197911 21.632066 BFGS: 2 18:56:50 -350.300823 21.340271 BFGS: 3 18:56:50 -349.417532 21.050893 BFGS: 4 18:56:50 -348.550501 20.763500 BFGS: 5 18:56:50 -347.701730 20.477492 BFGS: 6 18:56:50 -346.872840 20.192464 BFGS: 7 18:56:50 -346.065807 19.907828 BFGS: 8 18:56:50 -345.282036 19.623109 BFGS: 9 18:56:50 -344.523325 19.337646 BFGS: 10 18:56:50 -343.790542 19.051256 BFGS: 11 18:56:50 -343.084832 18.763290 BFGS: 12 18:56:50 -342.406192 18.473621 BFGS: 13 18:56:50 -341.754331 18.181931 BFGS: 14 18:56:50 -341.127923 17.888087 BFGS: 15 18:56:50 -340.524470 17.592293 BFGS: 16 18:56:50 -339.940899 17.294507 BFGS: 17 18:56:50 -339.371910 16.995508 BFGS: 18 18:56:50 -338.811878 16.578604 BFGS: 19 18:56:50 -338.271224 16.400026 BFGS: 20 18:56:50 -337.743188 16.004928 BFGS: 21 18:56:50 -337.227925 15.735975 BFGS: 22 18:56:50 -336.715155 15.480190 BFGS: 23 18:56:50 -336.199846 15.348812 BFGS: 24 18:56:50 -335.675038 15.008855 BFGS: 25 18:56:50 -335.144271 14.790084 BFGS: 26 18:56:50 -334.602240 14.582452 BFGS: 27 18:56:50 -334.048094 14.385164 BFGS: 28 18:56:50 -333.481772 14.302351 BFGS: 29 18:56:50 -332.901786 14.019284 BFGS: 30 18:56:50 -332.312249 13.847704 BFGS: 31 18:56:50 -331.711567 13.683469 BFGS: 32 18:56:50 -331.100858 13.525714 BFGS: 33 18:56:50 -330.481109 13.373790 BFGS: 34 18:56:50 -329.853314 13.227196 BFGS: 35 18:56:50 -329.218330 13.085405 BFGS: 36 18:56:50 -328.577085 12.947959 BFGS: 37 18:56:50 -327.930537 12.814371 BFGS: 38 18:56:50 -327.279146 12.684466 BFGS: 39 18:56:50 -326.623715 12.557839 BFGS: 40 18:56:50 -325.964950 12.434203 BFGS: 41 18:56:50 -325.303292 12.313316 BFGS: 42 18:56:50 -324.639383 12.194948 BFGS: 43 18:56:50 -323.973579 12.078906 BFGS: 44 18:56:50 -323.306360 11.965020 BFGS: 45 18:56:50 -322.638097 11.853014 BFGS: 46 18:56:50 -321.969157 11.742802 BFGS: 47 18:56:50 -321.299464 11.634443 BFGS: 48 18:56:50 -320.629456 11.607337 BFGS: 49 18:56:50 -319.959598 11.422906 BFGS: 50 18:56:50 -319.289609 11.319151 BFGS: 51 18:56:50 -318.619728 11.216844 BFGS: 52 18:56:50 -317.950269 11.115821 BFGS: 53 18:56:50 -317.281255 11.016037 BFGS: 54 18:56:50 -316.612956 10.917396 BFGS: 55 18:56:50 -315.945335 10.819865 BFGS: 56 18:56:50 -315.278454 10.723467 BFGS: 57 18:56:50 -314.612655 10.628021 BFGS: 58 18:56:51 -313.947778 10.533600 BFGS: 59 18:56:51 -313.283825 10.212067 BFGS: 60 18:56:51 -312.619070 10.119515 BFGS: 61 18:56:51 -311.955141 10.027930 BFGS: 62 18:56:51 -311.292559 9.937183 BFGS: 63 18:56:51 -310.630894 9.847394 BFGS: 64 18:56:51 -309.970440 9.758475 BFGS: 65 18:56:51 -309.311219 9.670405 BFGS: 66 18:56:51 -308.653334 9.583162 BFGS: 67 18:56:51 -307.996862 9.496705 BFGS: 68 18:56:51 -307.341708 9.411070 BFGS: 69 18:56:51 -306.687958 9.326213 BFGS: 70 18:56:51 -306.035669 9.242121 BFGS: 71 18:56:51 -305.384923 9.241495 BFGS: 72 18:56:51 -304.736308 9.076325 BFGS: 73 18:56:51 -304.088458 8.994428 BFGS: 74 18:56:51 -303.442055 8.913273 BFGS: 75 18:56:51 -302.797162 8.832823 BFGS: 76 18:56:51 -302.153779 8.753073 BFGS: 77 18:56:51 -301.512542 8.750318 BFGS: 78 18:56:51 -300.872977 8.595475 BFGS: 79 18:56:51 -300.234389 8.517763 BFGS: 80 18:56:51 -299.597275 8.440734 BFGS: 81 18:56:51 -298.961890 8.364300 BFGS: 82 18:56:51 -298.328596 7.950490 BFGS: 83 18:56:51 -297.692737 7.875458 BFGS: 84 18:56:51 -297.058267 7.801084 BFGS: 85 18:56:51 -296.425487 7.855269 BFGS: 86 18:56:51 -295.789701 7.653637 BFGS: 87 18:56:51 -295.154524 7.705762 BFGS: 88 18:56:51 -294.516741 7.507092 BFGS: 89 18:56:51 -293.879461 7.434279 BFGS: 90 18:56:51 -293.243859 7.362143 BFGS: 91 18:56:51 -292.610005 7.290669 BFGS: 92 18:56:51 -291.977915 7.219853 BFGS: 93 18:56:51 -291.347623 7.149685 BFGS: 94 18:56:51 -290.719074 7.080171 BFGS: 95 18:56:51 -290.092478 7.127395 BFGS: 96 18:56:51 -289.464178 6.942586 BFGS: 97 18:56:51 -288.836633 6.988200 BFGS: 98 18:56:51 -288.207914 6.918984 BFGS: 99 18:56:51 -287.580849 6.738747 BFGS: 100 18:56:51 -286.954407 6.671751 BFGS: 101 18:56:51 -286.329846 6.605384 BFGS: 102 18:56:51 -285.707108 6.539645 BFGS: 103 18:56:51 -285.086262 6.474505 BFGS: 104 18:56:51 -284.467427 6.516561 BFGS: 105 18:56:51 -283.847830 6.451323 BFGS: 106 18:56:51 -283.230087 6.282144 BFGS: 107 18:56:51 -282.613035 6.218947 BFGS: 108 18:56:51 -281.997906 6.156349 BFGS: 109 18:56:51 -281.384792 6.196000 BFGS: 110 18:56:51 -280.771144 6.032652 BFGS: 111 18:56:51 -280.158293 5.971371 BFGS: 112 18:56:51 -279.547408 5.910669 BFGS: 113 18:56:51 -278.938399 5.850566 BFGS: 114 18:56:51 -278.331319 5.791043 BFGS: 115 18:56:51 -277.726326 5.828189 BFGS: 116 18:56:51 -277.121406 5.768603 BFGS: 117 18:56:51 -276.518162 5.615355 BFGS: 118 18:56:51 -275.915780 5.557681 BFGS: 119 18:56:51 -275.315414 5.593187 BFGS: 120 18:56:51 -274.715070 5.443859 BFGS: 121 18:56:51 -274.115561 5.387525 BFGS: 122 18:56:51 -273.518048 5.331730 BFGS: 123 18:56:51 -272.922408 5.276499 BFGS: 124 18:56:51 -272.328759 5.221811 BFGS: 125 18:56:51 -271.737023 5.167663 BFGS: 126 18:56:51 -271.147275 5.114048 BFGS: 127 18:56:51 -270.559485 5.060961 BFGS: 128 18:56:51 -269.973733 5.093619 BFGS: 129 18:56:51 -269.388318 4.956189 BFGS: 130 18:56:51 -268.804379 4.619639 BFGS: 131 18:56:51 -268.217491 4.568727 BFGS: 132 18:56:51 -267.632468 4.518327 BFGS: 133 18:56:51 -267.049305 4.468440 BFGS: 134 18:56:51 -266.468326 4.581584 BFGS: 135 18:56:51 -265.882887 4.369531 BFGS: 136 18:56:51 -265.297004 4.320263 BFGS: 137 18:56:51 -264.713070 4.271508 BFGS: 138 18:56:51 -264.131094 4.223263 BFGS: 139 18:56:51 -263.551175 4.175517 BFGS: 140 18:56:51 -262.973118 4.072009 BFGS: 141 18:56:51 -262.396094 4.025554 BFGS: 142 18:56:51 -261.821046 3.979588 BFGS: 143 18:56:51 -261.247976 3.934104 BFGS: 144 18:56:51 -260.676859 3.889100 BFGS: 145 18:56:51 -260.107868 3.844492 BFGS: 146 18:56:51 -259.540629 3.800441 BFGS: 147 18:56:51 -258.975385 3.756821 BFGS: 148 18:56:51 -258.412046 3.713695 BFGS: 149 18:56:51 -257.851018 3.670763 BFGS: 150 18:56:51 -257.291545 3.628556 BFGS: 151 18:56:51 -256.734005 3.586760 BFGS: 152 18:56:51 -256.178290 3.545444 BFGS: 153 18:56:51 -255.624470 3.504565 BFGS: 154 18:56:51 -255.072535 3.464115 BFGS: 155 18:56:51 -254.522499 3.424090 BFGS: 156 18:56:51 -253.974308 3.384491 BFGS: 157 18:56:51 -253.428015 3.345305 BFGS: 158 18:56:51 -252.883910 3.306378 BFGS: 159 18:56:51 -252.341297 3.268022 BFGS: 160 18:56:51 -251.800568 3.230065 BFGS: 161 18:56:51 -251.261644 3.192509 BFGS: 162 18:56:51 -250.724557 3.155348 BFGS: 163 18:56:51 -250.189315 3.118573 BFGS: 164 18:56:51 -249.655853 3.082189 BFGS: 165 18:56:51 -249.124314 3.046130 BFGS: 166 18:56:51 -248.594484 3.010504 BFGS: 167 18:56:51 -248.066426 2.975253 BFGS: 168 18:56:51 -247.540171 2.940368 BFGS: 169 18:56:51 -247.015641 2.905853 BFGS: 170 18:56:51 -246.492954 2.871694 BFGS: 171 18:56:51 -245.971979 2.837896 BFGS: 172 18:56:51 -245.453230 2.804296 BFGS: 173 18:56:51 -244.935736 2.771205 BFGS: 174 18:56:51 -244.420000 2.738457 BFGS: 175 18:56:51 -243.905976 2.706053 BFGS: 176 18:56:51 -243.393706 2.673984 BFGS: 177 18:56:51 -242.883143 2.642251 BFGS: 178 18:56:51 -242.374256 2.610848 BFGS: 179 18:56:51 -241.867106 2.579773 BFGS: 180 18:56:51 -241.361647 2.549019 BFGS: 181 18:56:51 -240.857855 2.518587 BFGS: 182 18:56:51 -240.355768 2.488468 BFGS: 183 18:56:51 -239.855316 2.458666 BFGS: 184 18:56:51 -239.356565 2.429170 BFGS: 185 18:56:51 -238.859449 2.399982 BFGS: 186 18:56:51 -238.363989 2.371096 BFGS: 187 18:56:52 -237.870282 2.342496 BFGS: 188 18:56:52 -237.378304 2.314102 BFGS: 189 18:56:52 -236.887715 2.286108 BFGS: 190 18:56:52 -236.398759 2.258404 BFGS: 191 18:56:52 -235.911660 2.230873 BFGS: 192 18:56:52 -235.425910 2.203742 BFGS: 193 18:56:52 -234.941821 2.176889 BFGS: 194 18:56:52 -234.459270 2.150315 BFGS: 195 18:56:52 -233.978569 2.123906 BFGS: 196 18:56:52 -233.499516 2.097758 BFGS: 197 18:56:52 -233.021665 2.072004 BFGS: 198 18:56:52 -232.545366 2.046515 BFGS: 199 18:56:52 -232.070792 2.021227 BFGS: 200 18:56:52 -231.597588 1.996261 BFGS: 201 18:56:52 -231.125915 1.971551 BFGS: 202 18:56:52 -230.655785 1.947095 BFGS: 203 18:56:52 -230.187248 1.922884 BFGS: 204 18:56:52 -229.720258 1.898864 BFGS: 205 18:56:52 -229.254681 1.875153 BFGS: 206 18:56:52 -228.790590 1.851686 BFGS: 207 18:56:52 -228.328319 1.720532 BFGS: 208 18:56:52 -227.864415 1.697822 BFGS: 209 18:56:52 -227.402063 1.675294 BFGS: 210 18:56:52 -226.941067 1.653054 BFGS: 211 18:56:52 -226.481532 1.631044 BFGS: 212 18:56:52 -226.023435 1.609264 BFGS: 213 18:56:52 -225.566797 1.587709 BFGS: 214 18:56:52 -225.111584 1.566378 BFGS: 215 18:56:52 -224.657784 1.545270 BFGS: 216 18:56:52 -224.205421 1.524381 BFGS: 217 18:56:52 -223.754557 1.503692 BFGS: 218 18:56:52 -223.305001 1.483236 BFGS: 219 18:56:52 -222.856856 1.462991 BFGS: 220 18:56:52 -222.410110 1.442957 BFGS: 221 18:56:52 -221.964750 1.423131 BFGS: 222 18:56:52 -221.520792 1.403510 BFGS: 223 18:56:52 -221.078179 1.384093 BFGS: 224 18:56:52 -220.636936 1.364877 BFGS: 225 18:56:52 -220.197051 1.345859 BFGS: 226 18:56:52 -219.758508 1.327039 BFGS: 227 18:56:52 -219.321309 1.308414 BFGS: 228 18:56:52 -218.885454 1.289981 BFGS: 229 18:56:52 -218.450932 1.271738 BFGS: 230 18:56:52 -218.017721 1.253685 BFGS: 231 18:56:52 -217.585840 1.235816 BFGS: 232 18:56:52 -217.155260 1.218133 BFGS: 233 18:56:52 -216.725973 1.200632 BFGS: 234 18:56:52 -216.298081 1.183291 BFGS: 235 18:56:52 -215.871367 1.166150 BFGS: 236 18:56:52 -215.445936 1.149185 BFGS: 237 18:56:52 -215.021891 1.108308 BFGS: 238 18:56:52 -214.600246 1.091870 BFGS: 239 18:56:52 -214.180487 1.075624 BFGS: 240 18:56:52 -213.762590 1.059568 BFGS: 241 18:56:52 -213.346685 1.043660 BFGS: 242 18:56:52 -212.932617 1.027970 BFGS: 243 18:56:52 -212.520241 1.012473 BFGS: 244 18:56:52 -212.109705 0.997155 BFGS: 245 18:56:52 -211.701044 0.981996 BFGS: 246 18:56:52 -211.294113 0.967033 BFGS: 247 18:56:52 -210.888981 0.952243 BFGS: 248 18:56:52 -210.485598 0.937627 BFGS: 249 18:56:52 -210.083995 0.923179 BFGS: 250 18:56:52 -209.684148 0.908898 BFGS: 251 18:56:52 -209.286052 0.894781 BFGS: 252 18:56:52 -208.889769 0.880805 BFGS: 253 18:56:52 -208.495137 0.867012 BFGS: 254 18:56:52 -208.102227 0.853378 BFGS: 255 18:56:52 -207.711009 0.839901 BFGS: 256 18:56:52 -207.321501 0.826577 BFGS: 257 18:56:52 -206.933670 0.813407 BFGS: 258 18:56:52 -206.547524 0.800387 BFGS: 259 18:56:52 -206.163044 0.787515 BFGS: 260 18:56:52 -205.780226 0.774790 BFGS: 261 18:56:52 -205.399744 0.626431 BFGS: 262 18:56:52 -205.024478 0.614598 BFGS: 263 18:56:52 -204.651077 0.602838 BFGS: 264 18:56:52 -204.279139 0.591281 BFGS: 265 18:56:52 -203.908850 0.579859 BFGS: 266 18:56:52 -203.540204 0.568570 BFGS: 267 18:56:52 -203.173194 0.557414 BFGS: 268 18:56:52 -202.807811 0.546388 BFGS: 269 18:56:52 -202.444055 0.535491 BFGS: 270 18:56:52 -202.081919 0.524722 BFGS: 271 18:56:52 -201.721393 0.514079 BFGS: 272 18:56:52 -201.362460 0.503561 BFGS: 273 18:56:52 -201.005133 0.493166 BFGS: 274 18:56:52 -200.649396 0.482893 BFGS: 275 18:56:52 -200.295317 0.472716 BFGS: 276 18:56:52 -199.942743 0.462683 BFGS: 277 18:56:52 -199.591748 0.452766 BFGS: 278 18:56:52 -199.242327 0.442966 BFGS: 279 18:56:52 -198.894474 0.433279 BFGS: 280 18:56:52 -198.548180 0.423707 BFGS: 281 18:56:52 -198.203445 0.414245 BFGS: 282 18:56:52 -197.860271 0.404894 BFGS: 283 18:56:52 -197.518649 0.395652 BFGS: 284 18:56:52 -197.178573 0.386517 BFGS: 285 18:56:52 -196.840045 0.377489 BFGS: 286 18:56:52 -196.503068 0.368566 BFGS: 287 18:56:52 -196.167630 0.359747 BFGS: 288 18:56:52 -195.833869 0.350985 BFGS: 289 18:56:52 -195.501509 0.342371 BFGS: 290 18:56:52 -195.170873 0.333813 BFGS: 291 18:56:52 -194.841588 0.325400 BFGS: 292 18:56:52 -194.513851 0.317085 BFGS: 293 18:56:52 -194.187668 0.308866 BFGS: 294 18:56:52 -193.863022 0.300744 BFGS: 295 18:56:52 -193.539926 0.292716 BFGS: 296 18:56:53 -193.218385 0.284781 BFGS: 297 18:56:53 -192.898460 0.276938 BFGS: 298 18:56:53 -192.580037 0.269188 BFGS: 299 18:56:53 -192.263190 0.261527 BFGS: 300 18:56:53 -191.947926 0.253956 BFGS: 301 18:56:53 -191.634243 0.246474 BFGS: 302 18:56:53 -191.322167 0.239079 BFGS: 303 18:56:53 -191.011696 0.231771 BFGS: 304 18:56:53 -190.702859 0.224549 BFGS: 305 18:56:53 -190.395668 0.217411 BFGS: 306 18:56:53 -190.090136 0.210359 BFGS: 307 18:56:53 -189.786305 0.203388 BFGS: 308 18:56:53 -189.484185 0.196502 BFGS: 309 18:56:53 -189.183806 0.198263 BFGS: 310 18:56:53 -188.885220 0.203313 BFGS: 311 18:56:53 -188.588460 0.208301 BFGS: 312 18:56:53 -188.293570 0.213225 BFGS: 313 18:56:53 -188.000619 0.218086 BFGS: 314 18:56:53 -187.709676 0.222887 BFGS: 315 18:56:53 -187.420817 0.227625 BFGS: 316 18:56:53 -187.134150 0.232302 BFGS: 317 18:56:53 -186.849803 0.236919 BFGS: 318 18:56:53 -186.568061 0.241488 BFGS: 319 18:56:53 -186.288845 0.245980 BFGS: 320 18:56:53 -186.012537 0.250411 BFGS: 321 18:56:53 -185.739445 0.254779 BFGS: 322 18:56:53 -185.469974 0.259082 BFGS: 323 18:56:53 -185.204666 0.263318 BFGS: 324 18:56:53 -184.944203 0.267488 BFGS: 325 18:56:53 -184.689425 0.271582 BFGS: 326 18:56:53 -184.441484 0.275609 BFGS: 327 18:56:53 -184.201247 0.279543 BFGS: 328 18:56:53 -183.969828 0.283391 BFGS: 329 18:56:53 -183.748094 0.287151 BFGS: 330 18:56:53 -183.536665 0.290823 BFGS: 331 18:56:53 -183.335936 0.294408 BFGS: 332 18:56:53 -183.146176 0.297915 BFGS: 333 18:56:53 -182.967247 0.301332 BFGS: 334 18:56:53 -182.799127 0.304679 BFGS: 335 18:56:53 -182.641441 0.307944 BFGS: 336 18:56:53 -182.493904 0.311141 BFGS: 337 18:56:53 -182.356137 0.314272 BFGS: 338 18:56:53 -182.227751 0.317341 BFGS: 339 18:56:53 -182.108409 0.320357 BFGS: 340 18:56:53 -181.997600 0.323313 BFGS: 341 18:56:53 -181.894931 0.326219 BFGS: 342 18:56:53 -181.799991 0.329075 BFGS: 343 18:56:53 -181.712380 0.331886 BFGS: 344 18:56:53 -181.631715 0.334653 BFGS: 345 18:56:53 -181.559876 0.337296 BFGS: 346 18:56:53 -181.497133 0.339777 BFGS: 347 18:56:53 -181.442187 0.342120 BFGS: 348 18:56:53 -181.393988 0.344344 BFGS: 349 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0.000095 BFGS: 9954 18:58:40 -192.920413 0.000095 BFGS: 9955 18:58:40 -192.920413 0.000095 BFGS: 9956 18:58:40 -192.920413 0.000095 BFGS: 9957 18:58:40 -192.920413 0.000095 BFGS: 9958 18:58:40 -192.920413 0.000095 BFGS: 9959 18:58:40 -192.920288 0.054099 BFGS: 9960 18:58:40 -192.920413 0.000095 BFGS: 9961 18:58:40 -192.920413 0.000095 BFGS: 9962 18:58:40 -192.920288 0.054099 BFGS: 9963 18:58:40 -192.920413 0.000095 BFGS: 9964 18:58:40 -192.920288 0.054099 BFGS: 9965 18:58:40 -192.920413 0.000095 BFGS: 9966 18:58:40 -192.920413 0.000095 BFGS: 9967 18:58:40 -192.920413 0.000095 BFGS: 9968 18:58:40 -192.920413 0.000095 BFGS: 9969 18:58:40 -192.920413 0.000095 BFGS: 9970 18:58:40 -192.920413 0.000095 BFGS: 9971 18:58:40 -192.920413 0.000095 BFGS: 9972 18:58:40 -192.920413 0.000095 BFGS: 9973 18:58:40 -192.920413 0.000095 BFGS: 9974 18:58:40 -192.920413 0.000095 BFGS: 9975 18:58:40 -192.920413 0.000095 BFGS: 9976 18:58:40 -192.920413 0.000095 BFGS: 9977 18:58:40 -192.920413 0.000095 BFGS: 9978 18:58:40 -192.920413 0.000095 BFGS: 9979 18:58:40 -192.920288 0.054099 BFGS: 9980 18:58:40 -192.920413 0.000095 BFGS: 9981 18:58:40 -192.920413 0.000095 BFGS: 9982 18:58:40 -192.920413 0.000095 BFGS: 9983 18:58:40 -192.920413 0.000095 BFGS: 9984 18:58:40 -192.920413 0.000095 BFGS: 9985 18:58:40 -192.920413 0.000095 BFGS: 9986 18:58:40 -192.920413 0.000095 BFGS: 9987 18:58:40 -192.920413 0.000095 BFGS: 9988 18:58:40 -192.920413 0.000095 BFGS: 9989 18:58:40 -192.920413 0.000095 BFGS: 9990 18:58:40 -192.920413 0.000095 BFGS: 9991 18:58:40 -192.920413 0.000095 BFGS: 9992 18:58:40 -192.920413 0.000095 BFGS: 9993 18:58:40 -192.920413 0.000095 BFGS: 9994 18:58:40 -192.920413 0.000095 BFGS: 9995 18:58:40 -192.920413 0.000095 BFGS: 9996 18:58:41 -192.920413 0.000095 BFGS: 9997 18:58:41 -192.920413 0.000095 BFGS: 9998 18:58:41 -192.920413 0.000095 BFGS: 9999 18:58:41 -192.920413 0.000095 BFGS: 10000 18:58:41 -192.920413 0.000095 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.901353598587036e-08 eV/Angstrom Maximum stress component: 8.113027160273627e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.04630285e-42 0.00000000e+00] [0.00000000e+00 0.00000000e+00 8.17049275e-01] [0.00000000e+00 0.00000000e+00 1.82950725e-01] [3.33333333e-01 6.66666667e-01 4.11813759e-01] [3.33333333e-01 6.66666667e-01 5.88186241e-01] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 7.00499519e-01] [6.66666667e-01 3.33333333e-01 2.99500481e-01] [6.66666667e-01 3.33333333e-01 8.99184713e-01] [6.66666667e-01 3.33333333e-01 1.00815287e-01] [3.33333333e-01 6.66666667e-01 3.31850588e-30] [0.00000000e+00 0.00000000e+00 3.89732101e-01] [0.00000000e+00 0.00000000e+00 6.10267899e-01] [3.33333333e-01 6.66666667e-01 7.86092809e-01] [3.33333333e-01 6.66666667e-01 2.13907191e-01]] cellpar = Cell([[9.664523611130349, -9.764484827156604e-16, 1.7535187048135525e-15], [-4.8322618055651745, 8.369722962713404, -1.5701684870640898e-15], [2.5446154038746506e-14, -1.283881122337634e-14, 29.3578873215708]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.70885431e-23 1.87129577e-23 -4.27900133e-08] [ 3.70885431e-23 -1.87129577e-23 4.27900133e-08] [-3.40352228e-23 2.04434211e-23 -3.61929057e-08] [ 2.87056851e-23 -1.58279061e-23 3.61929057e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.22067101e-23 -6.15887363e-24 1.40831978e-08] [-1.22067101e-23 6.15887363e-24 -1.40831978e-08] [-3.04282126e-23 1.56158757e-23 -3.70273254e-08] [ 3.30929815e-23 -1.67697545e-23 3.70273254e-08] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.48384252e-23 -1.65241614e-23 3.25079618e-08] [-2.41793498e-23 1.19086464e-23 -3.25079618e-08] [ 5.11503948e-23 -2.58078396e-23 5.90135360e-08] [-5.11503948e-23 2.58078396e-23 -5.90135360e-08]] stress = [ 8.10872071e-07 8.10872071e-07 8.11302716e-07 4.21825383e-22 -8.50030755e-22 1.82249893e-21] energy per atom = -12.861360885548793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0