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 19:31:27 -660.209924 1.1067 BFGS: 1 19:31:27 -660.494747 0.3774 BFGS: 2 19:31:27 -660.565396 0.1947 BFGS: 3 19:31:27 -660.591250 0.2288 BFGS: 4 19:31:27 -660.620363 0.1622 BFGS: 5 19:31:27 -660.625623 0.0466 BFGS: 6 19:31:27 -660.625952 0.0152 BFGS: 7 19:31:27 -660.625996 0.0135 BFGS: 8 19:31:27 -660.626024 0.0123 BFGS: 9 19:31:27 -660.626116 0.0095 BFGS: 10 19:31:27 -660.626207 0.0107 BFGS: 11 19:31:27 -660.626335 0.0151 BFGS: 12 19:31:27 -660.626631 0.0152 BFGS: 13 19:31:27 -660.626994 0.0084 BFGS: 14 19:31:27 -660.627051 0.0019 BFGS: 15 19:31:27 -660.627276 0.0002 BFGS: 16 19:31:27 -660.627010 0.0001 BFGS: 17 19:31:27 -660.626992 0.0000 BFGS: 18 19:31:27 -660.627022 0.0000 BFGS: 19 19:31:27 -660.627003 0.0000 BFGS: 20 19:31:27 -660.627001 0.0000 BFGS: 21 19:31:27 -660.627001 0.0000 BFGS: 22 19:31:27 -660.627019 0.0003 BFGS: 23 19:31:27 -660.627025 0.0000 BFGS: 24 19:31:28 -660.627019 0.0000 BFGS: 25 19:31:28 -660.627021 0.0000 BFGS: 26 19:31:28 -660.626985 0.0000 BFGS: 27 19:31:28 -660.627016 0.0000 BFGS: 28 19:31:28 -660.627008 0.0000 BFGS: 29 19:31:28 -660.626994 0.0000 BFGS: 30 19:31:28 -660.626999 0.0000 BFGS: 31 19:31:28 -660.627000 0.0000 BFGS: 32 19:31:28 -660.627011 0.0000 BFGS: 33 19:31:28 -660.627017 0.0000 BFGS: 34 19:31:28 -660.627001 0.0000 BFGS: 35 19:31:28 -660.627000 0.0000 BFGS: 36 19:31:28 -660.627000 0.0000 BFGS: 37 19:31:28 -660.627003 0.0000 BFGS: 38 19:31:28 -660.626998 0.0000 BFGS: 39 19:31:28 -660.627004 0.0000 BFGS: 40 19:31:28 -660.626997 0.0000 BFGS: 41 19:31:28 -660.627007 0.0000 BFGS: 42 19:31:28 -660.627006 0.0000 BFGS: 43 19:31:28 -660.627006 0.0000 BFGS: 44 19:31:28 -660.627006 0.0000 BFGS: 45 19:31:28 -660.627006 0.0000 BFGS: 46 19:31:28 -660.627006 0.0000 BFGS: 47 19:31:28 -660.627006 0.0000 BFGS: 48 19:31:28 -660.627006 0.0000 BFGS: 49 19:31:28 -660.627260 0.0001 BFGS: 50 19:31:28 -660.627014 0.0000 BFGS: 51 19:31:28 -660.626987 0.0000 BFGS: 52 19:31:28 -660.627015 0.0000 BFGS: 53 19:31:28 -660.627013 0.0000 BFGS: 54 19:31:28 -660.627005 0.0000 BFGS: 55 19:31:28 -660.627005 0.0000 BFGS: 56 19:31:28 -660.627006 0.0000 BFGS: 57 19:31:28 -660.627005 0.0000 BFGS: 58 19:31:28 -660.627006 0.0000 BFGS: 59 19:31:28 -660.627005 0.0000 BFGS: 60 19:31:28 -660.627005 0.0000 BFGS: 61 19:31:28 -660.627005 0.0000 BFGS: 62 19:31:28 -660.627005 0.0000 BFGS: 63 19:31:28 -660.627005 0.0000 BFGS: 64 19:31:28 -660.627005 0.0000 BFGS: 65 19:31:28 -660.627005 0.0000 BFGS: 66 19:31:28 -660.627005 0.0000 BFGS: 67 19:31:28 -660.627005 0.0000 BFGS: 68 19:31:28 -660.627005 0.0000 BFGS: 69 19:31:28 -660.627005 0.0000 BFGS: 70 19:31:28 -660.627005 0.0000 BFGS: 71 19:31:28 -660.627005 0.0000 BFGS: 72 19:31:28 -660.627005 0.0000 BFGS: 73 19:31:28 -660.627005 0.0000 BFGS: 74 19:31:28 -660.627005 0.0000 BFGS: 75 19:31:28 -660.627005 0.0000 BFGS: 76 19:31:28 -660.627005 0.0000 BFGS: 77 19:31:28 -660.627005 0.0000 BFGS: 78 19:31:28 -660.627005 0.0000 BFGS: 79 19:31:28 -660.627005 0.0000 BFGS: 80 19:31:28 -660.627005 0.0000 BFGS: 81 19:31:28 -660.627005 0.0000 BFGS: 82 19:31:29 -660.627005 0.0000 BFGS: 83 19:31:29 -660.627005 0.0000 BFGS: 84 19:31:29 -660.627005 0.0000 BFGS: 85 19:31:29 -660.627005 0.0000 BFGS: 86 19:31:29 -660.627005 0.0000 BFGS: 87 19:31:29 -660.627005 0.0000 BFGS: 88 19:31:29 -660.627005 0.0000 BFGS: 89 19:31:29 -660.627005 0.0000 BFGS: 90 19:31:29 -660.627005 0.0000 BFGS: 91 19:31:29 -660.627005 0.0000 BFGS: 92 19:31:29 -660.627005 0.0000 BFGS: 93 19:31:29 -660.627005 0.0000 BFGS: 94 19:31:29 -660.627005 0.0000 BFGS: 95 19:31:29 -660.627005 0.0000 BFGS: 96 19:31:29 -660.627005 0.0000 BFGS: 97 19:31:29 -660.627005 0.0000 BFGS: 98 19:31:29 -660.627005 0.0000 BFGS: 99 19:31:29 -660.627005 0.0000 BFGS: 100 19:31:29 -660.627005 0.0000 BFGS: 101 19:31:29 -660.627005 0.0000 BFGS: 102 19:31:29 -660.627005 0.0000 BFGS: 103 19:31:29 -660.627005 0.0000 BFGS: 104 19:31:29 -660.627005 0.0000 BFGS: 105 19:31:29 -660.627005 0.0000 BFGS: 106 19:31:29 -660.627005 0.0000 BFGS: 107 19:31:29 -660.627005 0.0000 BFGS: 108 19:31:29 -660.627005 0.0000 BFGS: 109 19:31:29 -660.627005 0.0000 BFGS: 110 19:31:29 -660.627005 0.0000 BFGS: 111 19:31:29 -660.627005 0.0000 BFGS: 112 19:31:29 -660.627005 0.0000 BFGS: 113 19:31:29 -660.627005 0.0000 BFGS: 114 19:31:29 -660.627005 0.0000 BFGS: 115 19:31:29 -660.627005 0.0000 BFGS: 116 19:31:29 -660.627005 0.0000 BFGS: 117 19:31:29 -660.627005 0.0000 BFGS: 118 19:31:29 -660.627005 0.0000 BFGS: 119 19:31:29 -660.627005 0.0000 BFGS: 120 19:31:29 -660.627005 0.0000 BFGS: 121 19:31:29 -660.627005 0.0000 BFGS: 122 19:31:29 -660.627005 0.0000 BFGS: 123 19:31:29 -660.627005 0.0000 BFGS: 124 19:31:29 -660.627005 0.0000 Minimization converged after 124 steps. Maximum force component: 5.25811322061344e-09 eV/Angstrom Maximum stress component: 1.8453396822085983e-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 1.94541474e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.94541474e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.70378664e-01 0.00000000e+00 2.50000000e-01] [3.29621336e-01 0.00000000e+00 7.50000000e-01] [8.29621336e-01 5.00000000e-01 2.50000000e-01] [6.70378664e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.70378664e-01 5.23952401e-37] [7.50000000e-01 3.29621336e-01 1.03199786e-36] [2.50000000e-01 8.29621336e-01 5.00000000e-01] [7.50000000e-01 6.70378664e-01 5.00000000e-01] [8.19367239e-34 2.50000000e-01 1.70378664e-01] [1.18995838e-34 7.50000000e-01 3.29621336e-01] [5.00000000e-01 2.50000000e-01 8.29621336e-01] [5.00000000e-01 7.50000000e-01 6.70378664e-01] [8.29621336e-01 7.74627020e-34 7.50000000e-01] [6.70378664e-01 7.76881921e-34 2.50000000e-01] [1.70378664e-01 5.00000000e-01 7.50000000e-01] [3.29621336e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.29621336e-01 2.10363481e-36] [2.50000000e-01 6.70378664e-01 0.00000000e+00] [7.50000000e-01 1.70378664e-01 5.00000000e-01] [2.50000000e-01 3.29621336e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.29621336e-01] [0.00000000e+00 2.50000000e-01 6.70378664e-01] [5.00000000e-01 7.50000000e-01 1.70378664e-01] [5.00000000e-01 2.50000000e-01 3.29621336e-01] [1.08489910e-01 1.08489910e-01 1.08489910e-01] [3.91510090e-01 8.91510090e-01 6.08489910e-01] [8.91510090e-01 6.08489910e-01 3.91510090e-01] [6.08489910e-01 3.91510090e-01 8.91510090e-01] [6.08489910e-01 6.08489910e-01 6.08489910e-01] [8.91510090e-01 3.91510090e-01 1.08489910e-01] [3.91510090e-01 1.08489910e-01 8.91510090e-01] [1.08489910e-01 8.91510090e-01 3.91510090e-01] [8.91510090e-01 8.91510090e-01 8.91510090e-01] [6.08489910e-01 1.08489910e-01 3.91510090e-01] [1.08489910e-01 3.91510090e-01 6.08489910e-01] [3.91510090e-01 6.08489910e-01 1.08489910e-01] [3.91510090e-01 3.91510090e-01 3.91510090e-01] [1.08489910e-01 6.08489910e-01 8.91510090e-01] [6.08489910e-01 8.91510090e-01 1.08489910e-01] [8.91510090e-01 1.08489910e-01 6.08489910e-01]] cellpar = Cell([[8.58674457546543, 1.4868323030714114e-36, 0.0], [3.6186969547613073e-37, 8.58674457546543, 0.0], [0.0, 0.0, 8.58674457546543]]) 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] [-4.71884521e-09 -1.97567624e-30 6.77374710e-30] [ 4.71884521e-09 -1.69343677e-30 0.00000000e+00] [ 4.71884521e-09 3.38687355e-30 -1.12895785e-30] [-4.71884521e-09 2.39903543e-30 9.34918219e-31] [ 9.03166280e-30 -4.71884521e-09 0.00000000e+00] [ 7.05598656e-32 4.71884521e-09 3.03407422e-30] [-1.97567624e-30 4.71884521e-09 1.41119731e-30] [ 1.12895785e-30 -4.71884521e-09 2.54015516e-30] [-2.82239462e-30 8.60830360e-30 -4.71884521e-09] [ 2.82239462e-30 4.88709949e-67 4.71884521e-09] [ 3.70439294e-30 -1.83455651e-30 4.71884521e-09] [ 2.54015516e-30 5.64478925e-31 -4.71884521e-09] [ 4.71884521e-09 5.64478925e-31 2.25791570e-30] [-4.71884521e-09 -1.12895785e-30 -2.25791570e-30] [-4.71884521e-09 6.84430696e-30 3.66911301e-30] [ 4.71884521e-09 -1.69343677e-30 -1.12895785e-30] [-7.79686515e-30 4.71884521e-09 1.41119731e-31] [-3.38687355e-30 -4.71884521e-09 0.00000000e+00] [ 5.36254979e-30 -4.71884521e-09 8.46718387e-31] [-2.25791570e-30 4.71884521e-09 -1.12895785e-30] [ 4.75774759e-68 1.12895785e-30 4.71884521e-09] [-5.64478925e-31 -2.82239462e-30 -4.71884521e-09] [ 2.82239462e-30 5.64478925e-30 -4.71884521e-09] [-1.16423778e-30 -2.18735583e-30 4.71884521e-09] [-5.25811322e-09 -5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 -5.25811322e-09 5.25811322e-09] [-5.25811322e-09 5.25811322e-09 5.25811322e-09] [-5.25811322e-09 -5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 -5.25811322e-09 5.25811322e-09] [-5.25811322e-09 5.25811322e-09 5.25811322e-09] [ 5.25811322e-09 5.25811322e-09 5.25811322e-09] [-5.25811322e-09 -5.25811322e-09 5.25811322e-09] [-5.25811322e-09 5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 -5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 5.25811322e-09 5.25811322e-09] [-5.25811322e-09 -5.25811322e-09 5.25811322e-09] [-5.25811322e-09 5.25811322e-09 -5.25811322e-09] [ 5.25811322e-09 -5.25811322e-09 -5.25811322e-09]] stress = [ 1.84533968e-10 1.84533968e-10 1.84533968e-10 0.00000000e+00 0.00000000e+00 -5.34950194e-33] energy per atom = -13.76306260528389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0