element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 21:40:51 -164.548608 0.143590 BFGS: 1 21:40:51 -164.550679 0.123347 BFGS: 2 21:40:51 -164.557590 0.095276 BFGS: 3 21:40:51 -164.558195 0.056663 BFGS: 4 21:40:51 -164.558509 0.075325 BFGS: 5 21:40:51 -164.558709 0.079385 BFGS: 6 21:40:51 -164.559420 0.084841 BFGS: 7 21:40:51 -164.559279 0.105704 BFGS: 8 21:40:51 -164.560027 0.071935 BFGS: 9 21:40:51 -164.560268 0.021906 BFGS: 10 21:40:52 -164.560307 0.026994 BFGS: 11 21:40:52 -164.560329 0.028454 BFGS: 12 21:40:52 -164.560422 0.035044 BFGS: 13 21:40:52 -164.560620 0.059488 BFGS: 14 21:40:52 -164.558962 0.077858 BFGS: 15 21:40:52 -164.559529 0.068089 BFGS: 16 21:40:52 -164.559783 0.031468 BFGS: 17 21:40:52 -164.559856 0.003899 BFGS: 18 21:40:52 -164.559859 0.000179 BFGS: 19 21:40:52 -164.559855 0.000036 BFGS: 20 21:40:52 -164.559857 0.000012 BFGS: 21 21:40:52 -164.559855 0.000002 BFGS: 22 21:40:52 -164.559854 0.000001 BFGS: 23 21:40:52 -164.559855 0.000000 BFGS: 24 21:40:52 -164.559856 0.000000 BFGS: 25 21:40:52 -164.559854 0.000000 BFGS: 26 21:40:53 -164.559851 0.000001 BFGS: 27 21:40:53 -164.559709 0.000101 BFGS: 28 21:40:53 -164.559860 0.000007 BFGS: 29 21:40:53 -164.559857 0.000002 BFGS: 30 21:40:53 -164.559854 0.000000 BFGS: 31 21:40:53 -164.559855 0.000000 BFGS: 32 21:40:53 -164.559855 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-164.559860 0.000003 BFGS: 9964 22:07:08 -164.559857 0.000003 BFGS: 9965 22:07:08 -164.559856 0.000003 BFGS: 9966 22:07:08 -164.559857 0.000003 BFGS: 9967 22:07:08 -164.559856 0.000003 BFGS: 9968 22:07:08 -164.559857 0.000003 BFGS: 9969 22:07:08 -164.559856 0.000003 BFGS: 9970 22:07:08 -164.559857 0.000003 BFGS: 9971 22:07:09 -164.559856 0.000003 BFGS: 9972 22:07:09 -164.559857 0.000003 BFGS: 9973 22:07:09 -164.559856 0.000003 BFGS: 9974 22:07:09 -164.559857 0.000003 BFGS: 9975 22:07:09 -164.559856 0.000003 BFGS: 9976 22:07:10 -164.559856 0.000003 BFGS: 9977 22:07:10 -164.559857 0.000003 BFGS: 9978 22:07:10 -164.559856 0.000003 BFGS: 9979 22:07:10 -164.559856 0.000003 BFGS: 9980 22:07:11 -164.559857 0.000003 BFGS: 9981 22:07:11 -164.559856 0.000003 BFGS: 9982 22:07:11 -164.559856 0.000003 BFGS: 9983 22:07:11 -164.559856 0.000003 BFGS: 9984 22:07:11 -164.559856 0.000003 BFGS: 9985 22:07:11 -164.559856 0.000003 BFGS: 9986 22:07:11 -164.559856 0.000003 BFGS: 9987 22:07:12 -164.559857 0.000003 BFGS: 9988 22:07:12 -164.559856 0.000003 BFGS: 9989 22:07:12 -164.559856 0.000003 BFGS: 9990 22:07:12 -164.559709 0.000098 BFGS: 9991 22:07:13 -164.559858 0.000003 BFGS: 9992 22:07:13 -164.559860 0.000003 BFGS: 9993 22:07:13 -164.559855 0.000003 BFGS: 9994 22:07:13 -164.559860 0.000003 BFGS: 9995 22:07:13 -164.559856 0.000003 BFGS: 9996 22:07:13 -164.559857 0.000003 BFGS: 9997 22:07:14 -164.559855 0.000003 BFGS: 9998 22:07:14 -164.559860 0.000003 BFGS: 9999 22:07:14 -164.559857 0.000003 BFGS: 10000 22:07:14 -164.559856 0.000003 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.117536607581684e-06 eV/Angstrom Maximum stress component: 8.954674636010223e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [4.31359139e-01 3.33333344e-09 2.63900746e-31] [9.99999997e-01 4.31359146e-01 0.00000000e+00] [5.68640854e-01 5.68640861e-01 0.00000000e+00] [5.68640854e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 5.68640861e-01 5.00000000e-01] [4.31359139e-01 4.31359146e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 4.36841109e-01] [6.66666663e-01 3.33333337e-01 9.36841109e-01] [6.66666663e-01 3.33333337e-01 5.63158891e-01] [3.33333330e-01 6.66666670e-01 6.31588909e-02]] cellpar = Cell([[5.1380813857417715, -7.032085717412768e-18, -1.0784267514793355e-38], [-2.5690406928708858, 4.449709006763524, -6.170420521146573e-38], [-3.5095704981506175e-37, 2.1462140058253086e-36, 8.649644496645337]]) forces = [[ 4.81680415e-23 -4.90761736e-24 -1.19246971e-24] [-8.50024262e-24 1.47228521e-23 -1.19246971e-24] [ 8.45834886e-09 -1.15762733e-26 5.96234853e-25] [-4.22917443e-09 7.32514499e-09 -5.96234853e-25] [-4.22917443e-09 -7.32514499e-09 -5.96234853e-25] [-8.45834886e-09 1.96420457e-23 5.96234853e-25] [ 4.22917443e-09 -7.32514499e-09 -5.96234853e-25] [ 4.22917443e-09 7.32514499e-09 -5.96234853e-25] [-1.13336568e-23 1.96304695e-23 3.11753661e-06] [ 7.93355977e-23 1.96304695e-23 3.11753661e-06] [ 1.13336568e-23 -1.96304695e-23 -3.11753661e-06] [ 1.26493228e-43 -7.73546327e-43 -3.11753661e-06]] stress = [ 8.95467464e-08 8.95467464e-08 -8.00579477e-08 -1.87196527e-43 -5.32664088e-44 7.94044454e-25] energy per atom = -13.713321312629143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0