element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2B2C7D_tP24_113_e_e_cef_a Parameter names: ['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6759', '0.67560807', '0.82227926', '0.14425315', '0.97539775', '0.34465717', '0.51537681', '0.1452187', '0.3092328', '0.15110751', '0.093873907', '0.17757643'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ca', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.14425315 0.64425315 0.97539775] [0.34465717 0.84465717 0.51537681] [0. 0.5 0.82227926] [0.1452187 0.6452187 0.3092328 ] [0.15110751 0.09387391 0.17757643] [0. 0. 0. ]] spacegroup = 113 cell = [[7.6759, 0, 0], [0, 7.6759, 0], [0, 0, 5.1859]] ========================================= Step Time Energy fmax BFGS: 0 13:22:14 -307.389213 3.5581 BFGS: 1 13:22:14 -309.256443 2.0740 BFGS: 2 13:22:14 -309.987093 0.6745 BFGS: 3 13:22:14 -310.091765 0.3180 BFGS: 4 13:22:14 -310.112096 0.3108 BFGS: 5 13:22:14 -310.167561 0.3889 BFGS: 6 13:22:14 -310.199601 0.3482 BFGS: 7 13:22:14 -310.223836 0.2948 BFGS: 8 13:22:14 -310.231394 0.2651 BFGS: 9 13:22:14 -310.236574 0.2359 BFGS: 10 13:22:14 -310.243172 0.2063 BFGS: 11 13:22:14 -310.254275 0.1806 BFGS: 12 13:22:14 -310.261216 0.1723 BFGS: 13 13:22:14 -310.265125 0.1739 BFGS: 14 13:22:14 -310.268889 0.1727 BFGS: 15 13:22:14 -310.272860 0.1595 BFGS: 16 13:22:14 -310.277283 0.1409 BFGS: 17 13:22:14 -310.280895 0.1663 BFGS: 18 13:22:14 -310.284346 0.1494 BFGS: 19 13:22:14 -310.289241 0.1217 BFGS: 20 13:22:14 -310.293342 0.1244 BFGS: 21 13:22:14 -310.296302 0.0716 BFGS: 22 13:22:14 -310.299616 0.0873 BFGS: 23 13:22:14 -310.301182 0.0732 BFGS: 24 13:22:14 -310.303139 0.0788 BFGS: 25 13:22:14 -310.304600 0.0655 BFGS: 26 13:22:14 -310.306318 0.0720 BFGS: 27 13:22:14 -310.307167 0.0623 BFGS: 28 13:22:14 -310.307970 0.0578 BFGS: 29 13:22:14 -310.308661 0.0475 BFGS: 30 13:22:14 -310.309072 0.0382 BFGS: 31 13:22:14 -310.309339 0.0356 BFGS: 32 13:22:14 -310.309686 0.0400 BFGS: 33 13:22:14 -310.310265 0.0604 BFGS: 34 13:22:14 -310.310594 0.0544 BFGS: 35 13:22:14 -310.310854 0.0243 BFGS: 36 13:22:14 -310.310882 0.0046 BFGS: 37 13:22:14 -310.310889 0.0012 BFGS: 38 13:22:14 -310.310893 0.0006 BFGS: 39 13:22:14 -310.310892 0.0002 BFGS: 40 13:22:14 -310.310898 0.0001 BFGS: 41 13:22:14 -310.310888 0.0001 BFGS: 42 13:22:14 -310.310890 0.0001 BFGS: 43 13:22:14 -310.310885 0.0001 BFGS: 44 13:22:14 -310.310893 0.0000 BFGS: 45 13:22:14 -310.310892 0.0000 BFGS: 46 13:22:14 -310.310890 0.0000 BFGS: 47 13:22:14 -310.310894 0.0000 BFGS: 48 13:22:14 -310.310947 0.0001 BFGS: 49 13:22:14 -310.310891 0.0001 BFGS: 50 13:22:14 -310.310891 0.0000 BFGS: 51 13:22:14 -310.310894 0.0000 BFGS: 52 13:22:14 -310.310891 0.0000 BFGS: 53 13:22:14 -310.310893 0.0000 BFGS: 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-310.310891 0.0000 BFGS: 161 13:22:16 -310.310889 0.0000 BFGS: 162 13:22:16 -310.310950 0.0001 BFGS: 163 13:22:16 -310.310891 0.0000 BFGS: 164 13:22:16 -310.310890 0.0000 BFGS: 165 13:22:16 -310.310891 0.0000 BFGS: 166 13:22:16 -310.310891 0.0000 BFGS: 167 13:22:16 -310.310890 0.0000 BFGS: 168 13:22:16 -310.310889 0.0000 BFGS: 169 13:22:16 -310.310891 0.0000 BFGS: 170 13:22:16 -310.310890 0.0000 BFGS: 171 13:22:16 -310.310889 0.0000 BFGS: 172 13:22:16 -310.310891 0.0000 BFGS: 173 13:22:16 -310.310945 0.0001 BFGS: 174 13:22:16 -310.310892 0.0000 BFGS: 175 13:22:16 -310.310890 0.0000 BFGS: 176 13:22:16 -310.310949 0.0001 BFGS: 177 13:22:17 -310.310888 0.0000 BFGS: 178 13:22:17 -310.310892 0.0000 BFGS: 179 13:22:17 -310.310890 0.0000 BFGS: 180 13:22:17 -310.310950 0.0001 BFGS: 181 13:22:17 -310.310892 0.0000 BFGS: 182 13:22:17 -310.310889 0.0000 BFGS: 183 13:22:17 -310.310892 0.0000 BFGS: 184 13:22:17 -310.310890 0.0000 BFGS: 185 13:22:17 -310.310891 0.0000 BFGS: 186 13:22:17 -310.310891 0.0000 BFGS: 187 13:22:17 -310.310888 0.0000 BFGS: 188 13:22:17 -310.310891 0.0000 BFGS: 189 13:22:17 -310.310890 0.0000 BFGS: 190 13:22:17 -310.310889 0.0000 BFGS: 191 13:22:17 -310.310891 0.0000 BFGS: 192 13:22:17 -310.310890 0.0000 BFGS: 193 13:22:17 -310.310890 0.0000 BFGS: 194 13:22:17 -310.310946 0.0001 BFGS: 195 13:22:17 -310.310891 0.0000 BFGS: 196 13:22:17 -310.310892 0.0000 BFGS: 197 13:22:17 -310.310890 0.0000 BFGS: 198 13:22:17 -310.310947 0.0001 BFGS: 199 13:22:17 -310.310891 0.0000 BFGS: 200 13:22:17 -310.310892 0.0000 BFGS: 201 13:22:17 -310.310891 0.0000 BFGS: 202 13:22:17 -310.310888 0.0000 BFGS: 203 13:22:17 -310.310891 0.0000 BFGS: 204 13:22:17 -310.310948 0.0001 BFGS: 205 13:22:17 -310.310892 0.0000 BFGS: 206 13:22:17 -310.310891 0.0000 BFGS: 207 13:22:17 -310.310890 0.0000 BFGS: 208 13:22:17 -310.310891 0.0000 BFGS: 209 13:22:17 -310.310891 0.0000 BFGS: 210 13:22:17 -310.310888 0.0000 BFGS: 211 13:22:17 -310.310891 0.0000 BFGS: 212 13:22:17 -310.310890 0.0000 BFGS: 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0.0000 BFGS: 9954 13:28:55 -310.310890 0.0000 BFGS: 9955 13:28:55 -310.310890 0.0000 BFGS: 9956 13:28:55 -310.310890 0.0000 BFGS: 9957 13:28:55 -310.310890 0.0000 BFGS: 9958 13:28:55 -310.310895 0.0000 BFGS: 9959 13:28:55 -310.310949 0.0000 BFGS: 9960 13:28:55 -310.310898 0.0000 BFGS: 9961 13:28:55 -310.310955 0.0000 BFGS: 9962 13:28:55 -310.310898 0.0000 BFGS: 9963 13:28:56 -310.310897 0.0000 BFGS: 9964 13:28:56 -310.310897 0.0000 BFGS: 9965 13:28:56 -310.310896 0.0000 BFGS: 9966 13:28:56 -310.310890 0.0000 BFGS: 9967 13:28:56 -310.310891 0.0000 BFGS: 9968 13:28:56 -310.310948 0.0000 BFGS: 9969 13:28:56 -310.310898 0.0000 BFGS: 9970 13:28:56 -310.310897 0.0000 BFGS: 9971 13:28:56 -310.310954 0.0000 BFGS: 9972 13:28:56 -310.310898 0.0000 BFGS: 9973 13:28:56 -310.310897 0.0000 BFGS: 9974 13:28:56 -310.310896 0.0000 BFGS: 9975 13:28:56 -310.310895 0.0000 BFGS: 9976 13:28:56 -310.310890 0.0000 BFGS: 9977 13:28:56 -310.310890 0.0000 BFGS: 9978 13:28:56 -310.310890 0.0000 BFGS: 9979 13:28:56 -310.310953 0.0000 BFGS: 9980 13:28:56 -310.310897 0.0000 BFGS: 9981 13:28:56 -310.310896 0.0000 BFGS: 9982 13:28:56 -310.310895 0.0000 BFGS: 9983 13:28:56 -310.310948 0.0000 BFGS: 9984 13:28:56 -310.310898 0.0000 BFGS: 9985 13:28:56 -310.310897 0.0000 BFGS: 9986 13:28:56 -310.310954 0.0000 BFGS: 9987 13:28:56 -310.310898 0.0000 BFGS: 9988 13:28:56 -310.310956 0.0000 BFGS: 9989 13:28:56 -310.310899 0.0000 BFGS: 9990 13:28:56 -310.310899 0.0000 BFGS: 9991 13:28:56 -310.310897 0.0000 BFGS: 9992 13:28:56 -310.310896 0.0000 BFGS: 9993 13:28:56 -310.310896 0.0000 BFGS: 9994 13:28:56 -310.310891 0.0000 BFGS: 9995 13:28:56 -310.310896 0.0000 BFGS: 9996 13:28:56 -310.310891 0.0000 BFGS: 9997 13:28:56 -310.310890 0.0000 BFGS: 9998 13:28:56 -310.310891 0.0000 BFGS: 9999 13:28:56 -310.310896 0.0000 BFGS: 10000 13:28:56 -310.310890 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.4311822921998702e-06 eV/Angstrom Maximum stress component: 7.958844606525089e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[1.44813408e-01 6.44813408e-01 9.45832871e-01] [8.55186592e-01 3.55186592e-01 9.45832871e-01] [6.44813408e-01 8.55186592e-01 5.41671288e-02] [3.55186592e-01 1.44813408e-01 5.41671288e-02] [3.45436994e-01 8.45436994e-01 5.22765757e-01] [6.54563006e-01 1.54563006e-01 5.22765757e-01] [8.45436994e-01 6.54563006e-01 4.77234243e-01] [1.54563006e-01 3.45436994e-01 4.77234243e-01] [1.00000000e+00 5.00000000e-01 8.30372403e-01] [5.00000000e-01 0.00000000e+00 1.69627597e-01] [1.48731587e-01 6.48731587e-01 2.77837243e-01] [8.51268413e-01 3.51268413e-01 2.77837243e-01] [6.48731587e-01 8.51268413e-01 7.22162757e-01] [3.51268413e-01 1.48731587e-01 7.22162757e-01] [1.52661850e-01 8.87425859e-02 1.69956250e-01] [8.47338150e-01 9.11257414e-01 1.69956250e-01] [8.87425859e-02 8.47338150e-01 8.30043750e-01] [9.11257414e-01 1.52661850e-01 8.30043750e-01] [3.47338150e-01 5.88742586e-01 8.30043750e-01] [6.52661850e-01 4.11257414e-01 8.30043750e-01] [4.11257414e-01 3.47338150e-01 1.69956250e-01] [5.88742586e-01 6.52661850e-01 1.69956250e-01] [1.00000000e+00 0.00000000e+00 4.14008725e-65] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[7.688615363708043, -5.516636083268953e-36, 1.6067603841984308e-38], [3.538035305149936e-36, 7.688615363708087, -1.4276366880860088e-18], [-6.317882151198214e-36, -9.438447169382174e-19, 5.04584753533039]]) forces = [[-1.58471239e-07 -1.58471239e-07 -9.09625481e-07] [ 1.58471239e-07 1.58471239e-07 -9.09625481e-07] [-1.58471239e-07 1.58471239e-07 9.09625481e-07] [ 1.58471239e-07 -1.58471239e-07 9.09625481e-07] [ 5.64761453e-09 5.64761453e-09 -5.72060267e-07] [-5.64761453e-09 -5.64761453e-09 -5.72060267e-07] [ 5.64761453e-09 -5.64761453e-09 5.72060267e-07] [-5.64761453e-09 5.64761453e-09 5.72060267e-07] [-1.79197667e-42 -2.67701953e-25 1.43118229e-06] [ 1.79197667e-42 2.67708019e-25 -1.43118229e-06] [-6.85715781e-08 -6.85715781e-08 -1.29176651e-06] [ 6.85715781e-08 6.85715781e-08 -1.29176651e-06] [-6.85715781e-08 6.85715781e-08 1.29176651e-06] [ 6.85715781e-08 -6.85715781e-08 1.29176651e-06] [-1.42074529e-07 1.47770361e-07 -1.15897725e-06] [ 1.42074529e-07 -1.47770361e-07 -1.15897725e-06] [ 1.47770361e-07 1.42074529e-07 1.15897725e-06] [-1.47770361e-07 -1.42074529e-07 1.15897725e-06] [ 1.42074529e-07 1.47770361e-07 1.15897725e-06] [-1.42074529e-07 -1.47770361e-07 1.15897725e-06] [-1.47770361e-07 1.42074529e-07 -1.15897725e-06] [ 1.47770361e-07 -1.42074529e-07 -1.15897725e-06] [-1.11640709e-65 -2.42609923e-29 4.50482708e-48] [ 1.18618254e-65 2.57773043e-29 -4.78637877e-48]] stress = [-6.67210716e-09 -6.67210716e-09 7.95884461e-09 4.19028968e-25 -1.26461111e-44 -2.08578567e-60] energy per atom = -12.9296203983653 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0