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 15:54:56 -660.209924 1.106660 BFGS: 1 15:54:56 -660.494747 0.377428 BFGS: 2 15:54:56 -660.565396 0.194713 BFGS: 3 15:54:56 -660.591250 0.228757 BFGS: 4 15:54:56 -660.620363 0.162248 BFGS: 5 15:54:56 -660.625623 0.046648 BFGS: 6 15:54:56 -660.625952 0.015190 BFGS: 7 15:54:56 -660.625996 0.013473 BFGS: 8 15:54:56 -660.626024 0.012301 BFGS: 9 15:54:56 -660.626116 0.009482 BFGS: 10 15:54:56 -660.626207 0.010726 BFGS: 11 15:54:56 -660.626335 0.015125 BFGS: 12 15:54:56 -660.626631 0.015194 BFGS: 13 15:54:56 -660.626994 0.008436 BFGS: 14 15:54:56 -660.627051 0.001920 BFGS: 15 15:54:56 -660.627276 0.000249 BFGS: 16 15:54:56 -660.627010 0.000073 BFGS: 17 15:54:56 -660.626992 0.000011 BFGS: 18 15:54:56 -660.627022 0.000001 BFGS: 19 15:54:56 -660.627003 0.000000 BFGS: 20 15:54:56 -660.627001 0.000000 BFGS: 21 15:54:56 -660.627001 0.000000 BFGS: 22 15:54:56 -660.627019 0.000322 BFGS: 23 15:54:57 -660.627025 0.000022 BFGS: 24 15:54:57 -660.627019 0.000009 BFGS: 25 15:54:57 -660.627021 0.000008 BFGS: 26 15:54:57 -660.626985 0.000006 BFGS: 27 15:54:57 -660.627016 0.000002 BFGS: 28 15:54:57 -660.627008 0.000004 BFGS: 29 15:54:57 -660.626994 0.000005 BFGS: 30 15:54:57 -660.626999 0.000007 BFGS: 31 15:54:57 -660.627000 0.000005 BFGS: 32 15:54:57 -660.627011 0.000001 BFGS: 33 15:54:57 -660.627017 0.000001 BFGS: 34 15:54:57 -660.627001 0.000000 BFGS: 35 15:54:57 -660.627000 0.000000 BFGS: 36 15:54:57 -660.627000 0.000000 BFGS: 37 15:54:57 -660.627003 0.000000 BFGS: 38 15:54:57 -660.626998 0.000001 BFGS: 39 15:54:57 -660.627004 0.000009 BFGS: 40 15:54:57 -660.626997 0.000000 BFGS: 41 15:54:58 -660.627007 0.000000 BFGS: 42 15:54:58 -660.627006 0.000000 BFGS: 43 15:54:58 -660.627006 0.000000 BFGS: 44 15:54:58 -660.627006 0.000000 BFGS: 45 15:54:58 -660.627006 0.000000 BFGS: 46 15:54:58 -660.627006 0.000000 BFGS: 47 15:54:58 -660.627006 0.000000 BFGS: 48 15:54:58 -660.627006 0.000000 BFGS: 49 15:54:58 -660.627260 0.000052 BFGS: 50 15:54:58 -660.627014 0.000013 BFGS: 51 15:54:58 -660.626987 0.000006 BFGS: 52 15:54:58 -660.627015 0.000001 BFGS: 53 15:54:58 -660.627013 0.000000 BFGS: 54 15:54:58 -660.627005 0.000000 BFGS: 55 15:54:58 -660.627005 0.000000 BFGS: 56 15:54:58 -660.627006 0.000000 BFGS: 57 15:54:58 -660.627005 0.000000 BFGS: 58 15:54:58 -660.627006 0.000000 BFGS: 59 15:54:58 -660.627005 0.000000 BFGS: 60 15:54:58 -660.627005 0.000000 BFGS: 61 15:54:58 -660.627005 0.000000 BFGS: 62 15:54:58 -660.627005 0.000000 BFGS: 63 15:54:58 -660.627005 0.000000 BFGS: 64 15:54:58 -660.627005 0.000000 BFGS: 65 15:54:58 -660.627005 0.000000 BFGS: 66 15:54:58 -660.627005 0.000000 BFGS: 67 15:54:58 -660.627005 0.000000 BFGS: 68 15:54:58 -660.627005 0.000000 BFGS: 69 15:54:58 -660.627005 0.000000 BFGS: 70 15:54:58 -660.627005 0.000000 BFGS: 71 15:54:59 -660.627005 0.000000 BFGS: 72 15:54:59 -660.627005 0.000000 BFGS: 73 15:54:59 -660.627005 0.000000 BFGS: 74 15:54:59 -660.627005 0.000000 BFGS: 75 15:54:59 -660.627005 0.000000 BFGS: 76 15:54:59 -660.627005 0.000000 BFGS: 77 15:54:59 -660.627005 0.000000 BFGS: 78 15:54:59 -660.627005 0.000000 BFGS: 79 15:54:59 -660.627005 0.000000 BFGS: 80 15:54:59 -660.627005 0.000000 BFGS: 81 15:54:59 -660.627005 0.000000 BFGS: 82 15:54:59 -660.627005 0.000000 BFGS: 83 15:54:59 -660.627005 0.000000 BFGS: 84 15:54:59 -660.627005 0.000000 BFGS: 85 15:54:59 -660.627005 0.000000 BFGS: 86 15:54:59 -660.627005 0.000000 BFGS: 87 15:54:59 -660.627005 0.000000 BFGS: 88 15:54:59 -660.627005 0.000000 BFGS: 89 15:54:59 -660.627005 0.000000 BFGS: 90 15:54:59 -660.627005 0.000000 BFGS: 91 15:54:59 -660.627005 0.000000 BFGS: 92 15:54:59 -660.627005 0.000000 BFGS: 93 15:54:59 -660.627005 0.000000 BFGS: 94 15:54:59 -660.627005 0.000000 BFGS: 95 15:54:59 -660.627005 0.000000 BFGS: 96 15:54:59 -660.627005 0.000000 BFGS: 97 15:54:59 -660.627005 0.000000 BFGS: 98 15:54:59 -660.627005 0.000000 BFGS: 99 15:54:59 -660.627005 0.000000 BFGS: 100 15:54:59 -660.627005 0.000000 BFGS: 101 15:54:59 -660.627005 0.000000 BFGS: 102 15:54:59 -660.627005 0.000000 BFGS: 103 15:54:59 -660.627005 0.000000 BFGS: 104 15:54:59 -660.627005 0.000000 BFGS: 105 15:54:59 -660.627005 0.000000 BFGS: 106 15:54:59 -660.627005 0.000000 BFGS: 107 15:54:59 -660.627005 0.000000 BFGS: 108 15:54:59 -660.627005 0.000000 BFGS: 109 15:54:59 -660.627005 0.000000 BFGS: 110 15:54:59 -660.627005 0.000000 BFGS: 111 15:54:59 -660.627005 0.000000 BFGS: 112 15:54:59 -660.627005 0.000000 BFGS: 113 15:54:59 -660.627005 0.000000 BFGS: 114 15:54:59 -660.627005 0.000000 BFGS: 115 15:54:59 -660.627005 0.000000 BFGS: 116 15:54:59 -660.627005 0.000000 BFGS: 117 15:55:00 -660.627005 0.000000 BFGS: 118 15:55:00 -660.627005 0.000000 BFGS: 119 15:55:00 -660.627005 0.000000 BFGS: 120 15:55:00 -660.627005 0.000000 BFGS: 121 15:55:00 -660.627005 0.000000 BFGS: 122 15:55:00 -660.627005 0.000000 BFGS: 123 15:55:00 -660.627005 0.000000 BFGS: 124 15:55:00 -660.627005 0.000000 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