element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] 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. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 17:20:50 -660.209924 1.106660 BFGS: 1 17:20:51 -660.494747 0.377428 BFGS: 2 17:20:51 -660.565396 0.194713 BFGS: 3 17:20:51 -660.591250 0.228757 BFGS: 4 17:20:51 -660.620363 0.162248 BFGS: 5 17:20:52 -660.625623 0.046648 BFGS: 6 17:20:52 -660.625952 0.015190 BFGS: 7 17:20:52 -660.625996 0.013473 BFGS: 8 17:20:52 -660.626024 0.012301 BFGS: 9 17:20:53 -660.626116 0.009482 BFGS: 10 17:20:53 -660.626207 0.010726 BFGS: 11 17:20:53 -660.626335 0.015125 BFGS: 12 17:20:53 -660.626631 0.015194 BFGS: 13 17:20:53 -660.626994 0.008436 BFGS: 14 17:20:54 -660.627051 0.001920 BFGS: 15 17:20:54 -660.627276 0.000249 BFGS: 16 17:20:54 -660.627010 0.000073 BFGS: 17 17:20:54 -660.627246 0.000040 BFGS: 18 17:20:55 -660.627017 0.000028 BFGS: 19 17:20:55 -660.627031 0.000021 BFGS: 20 17:20:55 -660.626989 0.000001 BFGS: 21 17:20:55 -660.627008 0.000000 BFGS: 22 17:20:56 -660.627005 0.000000 BFGS: 23 17:20:56 -660.627004 0.000000 BFGS: 24 17:20:56 -660.627004 0.000000 Minimization converged after 24 steps. Maximum force component: 5.284315870043452e-09 eV/Angstrom Maximum stress component: 2.516614057937177e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [4.86353678e-54 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.86353678e-54 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.70378656e-01 1.50349704e-34 2.50000000e-01] [3.29621344e-01 1.54335774e-34 7.50000000e-01] [8.29621344e-01 5.00000000e-01 2.50000000e-01] [6.70378656e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.70378656e-01 0.00000000e+00] [7.50000000e-01 3.29621344e-01 0.00000000e+00] [2.50000000e-01 8.29621344e-01 5.00000000e-01] [7.50000000e-01 6.70378656e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.70378656e-01] [0.00000000e+00 7.50000000e-01 3.29621344e-01] [5.00000000e-01 2.50000000e-01 8.29621344e-01] [5.00000000e-01 7.50000000e-01 6.70378656e-01] [8.29621344e-01 0.00000000e+00 7.50000000e-01] [6.70378656e-01 0.00000000e+00 2.50000000e-01] [1.70378656e-01 5.00000000e-01 7.50000000e-01] [3.29621344e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.29621344e-01 7.34095947e-38] [2.50000000e-01 6.70378656e-01 9.97475965e-37] [7.50000000e-01 1.70378656e-01 5.00000000e-01] [2.50000000e-01 3.29621344e-01 5.00000000e-01] [6.40276104e-34 7.50000000e-01 8.29621344e-01] [7.59469463e-34 2.50000000e-01 6.70378656e-01] [5.00000000e-01 7.50000000e-01 1.70378656e-01] [5.00000000e-01 2.50000000e-01 3.29621344e-01] [1.08489908e-01 1.08489908e-01 1.08489908e-01] [3.91510092e-01 8.91510092e-01 6.08489908e-01] [8.91510092e-01 6.08489908e-01 3.91510092e-01] [6.08489908e-01 3.91510092e-01 8.91510092e-01] [6.08489908e-01 6.08489908e-01 6.08489908e-01] [8.91510092e-01 3.91510092e-01 1.08489908e-01] [3.91510092e-01 1.08489908e-01 8.91510092e-01] [1.08489908e-01 8.91510092e-01 3.91510092e-01] [8.91510092e-01 8.91510092e-01 8.91510092e-01] [6.08489908e-01 1.08489908e-01 3.91510092e-01] [1.08489908e-01 3.91510092e-01 6.08489908e-01] [3.91510092e-01 6.08489908e-01 1.08489908e-01] [3.91510092e-01 3.91510092e-01 3.91510092e-01] [1.08489908e-01 6.08489908e-01 8.91510092e-01] [6.08489908e-01 8.91510092e-01 1.08489908e-01] [8.91510092e-01 1.08489908e-01 6.08489908e-01]] cellpar = Cell([[8.586744682773972, 1.7742287948726199e-37, 0.0], [-5.9688944356522475e-37, 8.586744682773972, 0.0], [0.0, 0.0, 8.586744682773972]]) 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] [ 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] [-5.28431587e-09 -2.82239466e-31 2.82239466e-31] [ 5.28431587e-09 1.09186726e-46 5.64478932e-31] [ 5.28431587e-09 6.35038798e-31 -7.05598665e-32] [-5.28431587e-09 -7.76158531e-31 1.10249791e-31] [-4.23359199e-31 -5.28431587e-09 2.82239466e-31] [ 5.64478932e-31 5.28431587e-09 3.52799332e-32] [ 5.64478932e-31 5.28431587e-09 -5.64478932e-31] [ 3.67328071e-46 -5.28431587e-09 -1.12895786e-30] [-2.82239466e-31 1.41119733e-31 -5.28431587e-09] [ 0.00000000e+00 0.00000000e+00 5.28431587e-09] [-5.29198999e-31 5.64478932e-31 5.28431587e-09] [-9.17278264e-31 -1.89531839e-68 -5.28431587e-09] [ 5.28431587e-09 2.82239466e-31 5.64478932e-31] [-5.28431587e-09 -2.82239466e-31 -5.64478932e-31] [-5.28431587e-09 -6.35038798e-31 -4.58639132e-31] [ 5.28431587e-09 -7.05598665e-32 -2.51369524e-31] [ 5.64478932e-31 5.28431587e-09 -1.41119733e-31] [ 3.67328071e-46 -5.28431587e-09 2.11679599e-31] [ 5.64478932e-31 -5.28431587e-09 5.64478932e-31] [-3.67328071e-46 5.28431587e-09 -5.64478932e-31] [ 2.82239466e-31 5.83174889e-69 5.28431587e-09] [-2.82239466e-31 -5.83174889e-69 -5.28431587e-09] [ 4.23359199e-31 5.29198999e-31 -5.28431587e-09] [-5.64478932e-31 -1.16634978e-68 5.28431587e-09] [ 1.88259151e-09 1.88259151e-09 1.88259151e-09] [-1.88259151e-09 -1.88259151e-09 1.88259151e-09] [-1.88259151e-09 1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 -1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 1.88259151e-09 1.88259151e-09] [-1.88259151e-09 -1.88259151e-09 1.88259151e-09] [-1.88259151e-09 1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 -1.88259151e-09 -1.88259151e-09] [-1.88259151e-09 -1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 -1.88259151e-09 1.88259151e-09] [-1.88259151e-09 1.88259151e-09 1.88259151e-09] [-1.88259151e-09 -1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 1.88259151e-09 -1.88259151e-09] [ 1.88259151e-09 -1.88259151e-09 1.88259151e-09] [-1.88259151e-09 1.88259151e-09 1.88259151e-09]] stress = [ 2.51661406e-10 2.51661406e-10 2.51661406e-10 0.00000000e+00 0.00000000e+00 -1.72744329e-33] energy per atom = -13.76306258748302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0