element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 13:33:16 -461.313889 2.3949 BFGS: 1 13:33:17 -462.102363 1.6588 BFGS: 2 13:33:17 -462.600680 0.5779 BFGS: 3 13:33:17 -462.676403 0.3009 BFGS: 4 13:33:18 -462.690491 0.3082 BFGS: 5 13:33:18 -462.705291 0.2205 BFGS: 6 13:33:19 -462.712989 0.2311 BFGS: 7 13:33:19 -462.717768 0.2466 BFGS: 8 13:33:20 -462.720945 0.2548 BFGS: 9 13:33:21 -462.727708 0.2577 BFGS: 10 13:33:21 -462.735187 0.2500 BFGS: 11 13:33:22 -462.742325 0.2292 BFGS: 12 13:33:23 -462.752332 0.2038 BFGS: 13 13:33:23 -462.761295 0.2112 BFGS: 14 13:33:23 -462.772528 0.2275 BFGS: 15 13:33:23 -462.780341 0.2262 BFGS: 16 13:33:24 -462.790033 0.2111 BFGS: 17 13:33:24 -462.798329 0.1852 BFGS: 18 13:33:25 -462.805442 0.1497 BFGS: 19 13:33:25 -462.811403 0.1529 BFGS: 20 13:33:25 -462.814969 0.1746 BFGS: 21 13:33:26 -462.822902 0.1934 BFGS: 22 13:33:26 -462.824319 0.1995 BFGS: 23 13:33:26 -462.828217 0.2024 BFGS: 24 13:33:26 -462.831312 0.1959 BFGS: 25 13:33:27 -462.837473 0.1829 BFGS: 26 13:33:27 -462.847293 0.1904 BFGS: 27 13:33:28 -462.852409 0.2000 BFGS: 28 13:33:28 -462.860053 0.1982 BFGS: 29 13:33:28 -462.868176 0.1869 BFGS: 30 13:33:28 -462.875518 0.1686 BFGS: 31 13:33:28 -462.883230 0.1447 BFGS: 32 13:33:28 -462.884091 0.1176 BFGS: 33 13:33:29 -462.884572 0.0875 BFGS: 34 13:33:29 -462.887808 0.0664 BFGS: 35 13:33:29 -462.887987 0.0783 BFGS: 36 13:33:29 -462.888386 0.0840 BFGS: 37 13:33:29 -462.888579 0.0845 BFGS: 38 13:33:30 -462.888437 0.0815 BFGS: 39 13:33:30 -462.888788 0.0909 BFGS: 40 13:33:30 -462.891591 0.1285 BFGS: 41 13:33:30 -462.895233 0.1480 BFGS: 42 13:33:30 -462.895566 0.1482 BFGS: 43 13:33:31 -462.899229 0.1350 BFGS: 44 13:33:31 -462.904702 0.1092 BFGS: 45 13:33:31 -462.908240 0.0707 BFGS: 46 13:33:31 -462.908137 0.0152 BFGS: 47 13:33:31 -462.908166 0.0049 BFGS: 48 13:33:31 -462.908180 0.0008 BFGS: 49 13:33:32 -462.908180 0.0003 BFGS: 50 13:33:32 -462.908182 0.0000 BFGS: 51 13:33:32 -462.908176 0.0000 BFGS: 52 13:33:32 -462.908172 0.0000 BFGS: 53 13:33:32 -462.908170 0.0000 BFGS: 54 13:33:32 -462.908180 0.0000 BFGS: 55 13:33:33 -462.908179 0.0000 BFGS: 56 13:33:33 -462.908182 0.0000 BFGS: 57 13:33:33 -462.908170 0.0000 BFGS: 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13:49:59 -462.908177 0.0000 BFGS: 9958 13:49:59 -462.908177 0.0000 BFGS: 9959 13:49:59 -462.908180 0.0000 BFGS: 9960 13:49:59 -462.908176 0.0000 BFGS: 9961 13:49:59 -462.908177 0.0000 BFGS: 9962 13:49:59 -462.908174 0.0000 BFGS: 9963 13:49:59 -462.908175 0.0000 BFGS: 9964 13:49:59 -462.908179 0.0000 BFGS: 9965 13:50:00 -462.908178 0.0000 BFGS: 9966 13:50:00 -462.908180 0.0000 BFGS: 9967 13:50:00 -462.908175 0.0000 BFGS: 9968 13:50:00 -462.908178 0.0000 BFGS: 9969 13:50:00 -462.908175 0.0000 BFGS: 9970 13:50:00 -462.908180 0.0000 BFGS: 9971 13:50:01 -462.908177 0.0000 BFGS: 9972 13:50:01 -462.908177 0.0000 BFGS: 9973 13:50:01 -462.908177 0.0000 BFGS: 9974 13:50:01 -462.908178 0.0000 BFGS: 9975 13:50:01 -462.908175 0.0000 BFGS: 9976 13:50:01 -462.908181 0.0000 BFGS: 9977 13:50:02 -462.908172 0.0000 BFGS: 9978 13:50:02 -462.908180 0.0000 BFGS: 9979 13:50:02 -462.908178 0.0000 BFGS: 9980 13:50:02 -462.908177 0.0000 BFGS: 9981 13:50:02 -462.908177 0.0000 BFGS: 9982 13:50:02 -462.908180 0.0000 BFGS: 9983 13:50:02 -462.908172 0.0000 BFGS: 9984 13:50:02 -462.908182 0.0000 BFGS: 9985 13:50:02 -462.908176 0.0000 BFGS: 9986 13:50:03 -462.908177 0.0000 BFGS: 9987 13:50:03 -462.908173 0.0000 BFGS: 9988 13:50:03 -462.908178 0.0000 BFGS: 9989 13:50:03 -462.908175 0.0000 BFGS: 9990 13:50:03 -462.908178 0.0000 BFGS: 9991 13:50:03 -462.908181 0.0000 BFGS: 9992 13:50:03 -462.908175 0.0000 BFGS: 9993 13:50:04 -462.908180 0.0000 BFGS: 9994 13:50:04 -462.908174 0.0000 BFGS: 9995 13:50:04 -462.908180 0.0000 BFGS: 9996 13:50:04 -462.908177 0.0000 BFGS: 9997 13:50:04 -462.908176 0.0000 BFGS: 9998 13:50:04 -462.908177 0.0000 BFGS: 9999 13:50:04 -462.908180 0.0000 BFGS: 10000 13:50:04 -462.908176 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.0108260011307642e-07 eV/Angstrom Maximum stress component: 2.7831082883887423e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.40548411e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.40548411e-51 5.00000000e-01] [6.64387410e-32 6.06434984e-01 2.50000000e-01] [5.00000000e-01 3.93565016e-01 2.50000000e-01] [0.00000000e+00 3.93565016e-01 7.50000000e-01] [5.00000000e-01 6.06434984e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.98187048e-01] [7.50000000e-01 0.00000000e+00 7.01812952e-01] [7.50000000e-01 2.21083272e-35 2.01812952e-01] [2.50000000e-01 0.00000000e+00 2.98187048e-01] [2.50000000e-01 5.00000000e-01 9.65955398e-01] [7.50000000e-01 5.00000000e-01 5.34044602e-01] [7.50000000e-01 5.00000000e-01 3.40446025e-02] [2.50000000e-01 5.00000000e-01 4.65955398e-01] [8.79602440e-01 7.63813740e-01 1.10022278e-01] [6.20397560e-01 2.36186260e-01 1.10022278e-01] [1.20397560e-01 7.63813740e-01 3.89977722e-01] [3.79602440e-01 2.36186260e-01 3.89977722e-01] [1.20397560e-01 2.36186260e-01 8.89977722e-01] [3.79602440e-01 7.63813740e-01 8.89977722e-01] [8.79602440e-01 2.36186260e-01 6.10022278e-01] [6.20397560e-01 7.63813740e-01 6.10022278e-01]] cellpar = Cell([[7.879216997945084, -1.422313987314991e-36, 0.0], [-2.740913972153397e-36, 4.219326743221134, 0.0], [0.0, 0.0, 7.87840483759029]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.97248500e-29 -7.99486438e-09 4.97197246e-29] [-5.19353840e-45 7.99486438e-09 6.21496557e-29] [ 2.48624250e-29 7.99486438e-09 2.48598623e-29] [-2.48624250e-29 -7.99486438e-09 -3.72897934e-29] [-2.17546219e-29 -9.98538574e-30 2.01082600e-07] [-4.97248500e-29 1.33138477e-29 -2.01082600e-07] [-2.48624250e-29 4.48803160e-66 -2.01082600e-07] [ 4.35092438e-29 -1.16496167e-29 2.01082600e-07] [ 6.21560625e-30 -1.12200790e-66 -4.43930391e-08] [ 0.00000000e+00 0.00000000e+00 4.43930391e-08] [ 0.00000000e+00 0.00000000e+00 4.43930391e-08] [ 0.00000000e+00 0.00000000e+00 -4.43930391e-08] [ 7.62141830e-08 -5.07410262e-08 1.51870172e-07] [-7.62141830e-08 5.07410262e-08 1.51870172e-07] [-7.62141830e-08 -5.07410262e-08 -1.51870172e-07] [ 7.62141830e-08 5.07410262e-08 -1.51870172e-07] [-7.62141830e-08 5.07410262e-08 -1.51870172e-07] [ 7.62141830e-08 -5.07410262e-08 -1.51870172e-07] [ 7.62141830e-08 5.07410262e-08 1.51870172e-07] [-7.62141830e-08 -5.07410262e-08 1.51870172e-07]] stress = [-8.11841336e-09 8.55419340e-09 -2.78310829e-08 0.00000000e+00 0.00000000e+00 -6.86729491e-45] energy per atom = -19.287840645948616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0