element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF12_225_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5839'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.5839, 0, 0], [0, 4.5839, 0], [0, 0, 4.5839]] ========================================= Step Time Energy fmax BFGS: 0 14:43:37 -221.159870 2.5039 BFGS: 1 14:43:37 -221.422598 2.3931 BFGS: 2 14:43:37 -221.769661 2.2317 BFGS: 3 14:43:37 -222.091778 2.0622 BFGS: 4 14:43:37 -222.387812 1.8845 BFGS: 5 14:43:37 -222.656761 1.6983 BFGS: 6 14:43:37 -222.896865 1.5032 BFGS: 7 14:43:37 -223.123875 1.3016 BFGS: 8 14:43:37 -223.303307 1.0879 BFGS: 9 14:43:37 -223.449796 0.8645 BFGS: 10 14:43:37 -223.562310 0.6309 BFGS: 11 14:43:38 -223.678451 0.3942 BFGS: 12 14:43:38 -223.752191 0.1454 BFGS: 13 14:43:38 -223.758161 0.0084 BFGS: 14 14:43:38 -223.758097 0.0001 BFGS: 15 14:43:38 -223.758123 0.0000 BFGS: 16 14:43:38 -223.758127 0.0000 BFGS: 17 14:43:38 -223.758098 0.0000 BFGS: 18 14:43:38 -223.758137 0.0000 BFGS: 19 14:43:38 -223.758136 0.0000 BFGS: 20 14:43:38 -223.758113 0.0000 BFGS: 21 14:43:38 -223.758127 0.0000 BFGS: 22 14:43:38 -223.758098 0.0000 BFGS: 23 14:43:38 -223.758137 0.0000 BFGS: 24 14:43:38 -223.758136 0.0000 BFGS: 25 14:43:38 -223.758112 0.0000 BFGS: 26 14:43:38 -223.758127 0.0000 BFGS: 27 14:43:38 -223.758098 0.0000 BFGS: 28 14:43:38 -223.758137 0.0000 BFGS: 29 14:43:38 -223.758135 0.0000 BFGS: 30 14:43:39 -223.758123 0.0000 BFGS: 31 14:43:39 -223.758127 0.0000 BFGS: 32 14:43:39 -223.758096 0.0000 BFGS: 33 14:43:39 -223.758138 0.0000 BFGS: 34 14:43:39 -223.758135 0.0000 BFGS: 35 14:43:39 -223.758125 0.0000 BFGS: 36 14:43:39 -223.758126 0.0000 BFGS: 37 14:43:39 -223.758136 0.0000 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0.0000 BFGS: 9964 15:21:16 -223.758135 0.0000 BFGS: 9965 15:21:17 -223.758134 0.0000 BFGS: 9966 15:21:17 -223.758096 0.0000 BFGS: 9967 15:21:17 -223.758135 0.0000 BFGS: 9968 15:21:17 -223.758097 0.0000 BFGS: 9969 15:21:17 -223.758135 0.0000 BFGS: 9970 15:21:18 -223.758097 0.0000 BFGS: 9971 15:21:18 -223.758135 0.0000 BFGS: 9972 15:21:18 -223.758134 0.0000 BFGS: 9973 15:21:18 -223.758096 0.0000 BFGS: 9974 15:21:19 -223.758135 0.0000 BFGS: 9975 15:21:19 -223.758097 0.0000 BFGS: 9976 15:21:19 -223.758135 0.0000 BFGS: 9977 15:21:20 -223.758134 0.0000 BFGS: 9978 15:21:20 -223.758096 0.0000 BFGS: 9979 15:21:20 -223.758135 0.0000 BFGS: 9980 15:21:20 -223.758097 0.0000 BFGS: 9981 15:21:21 -223.758135 0.0000 BFGS: 9982 15:21:21 -223.758134 0.0000 BFGS: 9983 15:21:21 -223.758096 0.0000 BFGS: 9984 15:21:22 -223.758135 0.0000 BFGS: 9985 15:21:22 -223.758097 0.0000 BFGS: 9986 15:21:22 -223.758135 0.0000 BFGS: 9987 15:21:22 -223.758097 0.0000 BFGS: 9988 15:21:22 -223.758135 0.0000 BFGS: 9989 15:21:22 -223.758134 0.0000 BFGS: 9990 15:21:23 -223.758096 0.0000 BFGS: 9991 15:21:23 -223.758135 0.0000 BFGS: 9992 15:21:23 -223.758097 0.0000 BFGS: 9993 15:21:24 -223.758135 0.0000 BFGS: 9994 15:21:24 -223.758134 0.0000 BFGS: 9995 15:21:24 -223.758096 0.0000 BFGS: 9996 15:21:25 -223.758135 0.0000 BFGS: 9997 15:21:25 -223.758097 0.0000 BFGS: 9998 15:21:26 -223.758135 0.0000 BFGS: 9999 15:21:26 -223.758134 0.0000 BFGS: 10000 15:21:26 -223.758096 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.287168568471408e-28 eV/Angstrom Maximum stress component: 2.987479114444807e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.92835540e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.77113782e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.85568910e-34]] cellpar = Cell([[4.34958798408012, -5.122646459011716e-32, -1.7601060682128296e-32], [-8.225436556018592e-32, 4.34958798408012, -4.836751933824559e-18], [4.7214982323608474e-32, -4.836751933824726e-18, 4.34958798408012]]) forces = [[ 2.74497593e-29 9.14991977e-30 9.28716857e-28] [ 1.32673837e-28 1.34961317e-28 5.81019906e-28] [ 3.43121991e-29 9.14991977e-30 -6.49644304e-28] [ 9.14991977e-29 4.57495989e-30 -5.35270307e-28] [-1.32673837e-28 -2.24173034e-28 -1.87573355e-28] [ 1.64698556e-28 -2.47047834e-28 -7.09118782e-28] [ 1.05224077e-28 -7.09118782e-29 7.20556182e-28] [-9.14991977e-29 -2.05873195e-28 6.65656663e-28] [ 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]] stress = [-2.98747911e-07 -2.98747911e-07 -2.98747911e-07 2.17910463e-23 -1.30302940e-33 9.43892102e-50] energy per atom = -18.646507991084977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0