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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 16:19:32 -317.137311 2.289787 BFGS: 1 16:19:32 -318.059496 0.376742 BFGS: 2 16:19:32 -318.107872 0.408094 BFGS: 3 16:19:32 -318.162292 0.460260 BFGS: 4 16:19:33 -318.221139 0.525654 BFGS: 5 16:19:33 -318.264644 0.566499 BFGS: 6 16:19:33 -318.304552 0.575758 BFGS: 7 16:19:33 -318.353848 0.563290 BFGS: 8 16:19:33 -318.406158 0.541754 BFGS: 9 16:19:33 -318.460883 0.516261 BFGS: 10 16:19:33 -318.516815 0.535312 BFGS: 11 16:19:33 -318.572828 0.547292 BFGS: 12 16:19:33 -318.627923 0.543627 BFGS: 13 16:19:33 -318.681247 0.528450 BFGS: 14 16:19:33 -318.732100 0.504826 BFGS: 15 16:19:33 -318.779935 0.475047 BFGS: 16 16:19:33 -318.824347 0.440813 BFGS: 17 16:19:33 -318.865044 0.403380 BFGS: 18 16:19:33 -318.901821 0.363664 BFGS: 19 16:19:33 -318.934543 0.322331 BFGS: 20 16:19:33 -318.963124 0.279862 BFGS: 21 16:19:33 -318.987511 0.236603 BFGS: 22 16:19:33 -319.007677 0.192799 BFGS: 23 16:19:33 -319.023613 0.148617 BFGS: 24 16:19:33 -319.035321 0.104161 BFGS: 25 16:19:33 -319.042810 0.059462 BFGS: 26 16:19:33 -319.046096 0.014409 BFGS: 27 16:19:33 -319.046264 0.001207 BFGS: 28 16:19:33 -319.046264 0.000756 BFGS: 29 16:19:33 -319.046264 0.000022 BFGS: 30 16:19:33 -319.046264 0.000013 BFGS: 31 16:19:33 -319.046264 0.000001 BFGS: 32 16:19:33 -319.046264 0.000000 BFGS: 33 16:19:33 -319.046264 0.000000 Minimization converged after 33 steps. Maximum force component: 2.48831144231132e-09 eV/Angstrom Maximum stress component: 1.200411068152028e-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 1.90086508e-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 1.90086508e-53 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.62254193e-01 3.85671555e-34 2.50000000e-01] [3.37745807e-01 3.83875791e-34 7.50000000e-01] [8.37745807e-01 5.00000000e-01 2.50000000e-01] [6.62254193e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.62254193e-01 2.07752938e-36] [7.50000000e-01 3.37745807e-01 0.00000000e+00] [2.50000000e-01 8.37745807e-01 5.00000000e-01] [7.50000000e-01 6.62254193e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.62254193e-01] [9.32509685e-35 7.50000000e-01 3.37745807e-01] [5.00000000e-01 2.50000000e-01 8.37745807e-01] [5.00000000e-01 7.50000000e-01 6.62254193e-01] [8.37745807e-01 0.00000000e+00 7.50000000e-01] [6.62254193e-01 0.00000000e+00 2.50000000e-01] [1.62254193e-01 5.00000000e-01 7.50000000e-01] [3.37745807e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.37745807e-01 3.11064140e-36] [2.50000000e-01 6.62254193e-01 0.00000000e+00] [7.50000000e-01 1.62254193e-01 5.00000000e-01] [2.50000000e-01 3.37745807e-01 5.00000000e-01] [3.29020365e-34 7.50000000e-01 8.37745807e-01] [0.00000000e+00 2.50000000e-01 6.62254193e-01] [5.00000000e-01 7.50000000e-01 1.62254193e-01] [5.00000000e-01 2.50000000e-01 3.37745807e-01] [1.07347483e-01 1.07347483e-01 1.07347483e-01] [3.92652517e-01 8.92652517e-01 6.07347483e-01] [8.92652517e-01 6.07347483e-01 3.92652517e-01] [6.07347483e-01 3.92652517e-01 8.92652517e-01] [6.07347483e-01 6.07347483e-01 6.07347483e-01] [8.92652517e-01 3.92652517e-01 1.07347483e-01] [3.92652517e-01 1.07347483e-01 8.92652517e-01] [1.07347483e-01 8.92652517e-01 3.92652517e-01] [8.92652517e-01 8.92652517e-01 8.92652517e-01] [6.07347483e-01 1.07347483e-01 3.92652517e-01] [1.07347483e-01 3.92652517e-01 6.07347483e-01] [3.92652517e-01 6.07347483e-01 1.07347483e-01] [3.92652517e-01 3.92652517e-01 3.92652517e-01] [1.07347483e-01 6.07347483e-01 8.92652517e-01] [6.07347483e-01 8.92652517e-01 1.07347483e-01] [8.92652517e-01 1.07347483e-01 6.07347483e-01]] cellpar = Cell([[8.787987946390558, 1.9215336877330733e-36, 0.0], [6.493370856560173e-37, 8.787987946390558, 0.0], [0.0, 0.0, 8.787987946390558]]) 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] [-2.48831144e-09 7.22135430e-32 0.00000000e+00] [ 2.48831144e-09 5.44080658e-46 -5.77708344e-31] [ 2.48831144e-09 5.44080658e-46 5.77708344e-31] [-2.48831144e-09 -2.88854172e-31 1.08320314e-31] [-5.77708344e-31 -2.48831144e-09 0.00000000e+00] [-6.13815115e-31 2.48831144e-09 0.00000000e+00] [-6.31868501e-32 2.48831144e-09 -3.24960943e-31] [-1.83859253e-46 -2.48831144e-09 2.88854172e-31] [ 5.77708344e-31 1.26318567e-67 -2.48831144e-09] [-4.51334644e-32 -6.22841808e-31 2.48831144e-09] [-5.77708344e-31 5.77708344e-31 2.48831144e-09] [-2.88854172e-31 -6.31592835e-68 -2.48831144e-09] [ 2.48831144e-09 -5.41601572e-32 -2.88854172e-31] [-2.48831144e-09 5.77708344e-31 2.88854172e-31] [-2.48831144e-09 2.88854172e-31 -2.88854172e-31] [ 2.48831144e-09 8.66562516e-31 -1.08320314e-31] [ 1.83859253e-46 2.48831144e-09 0.00000000e+00] [ 3.61067715e-32 -2.48831144e-09 -1.80533857e-32] [-2.88854172e-31 -2.48831144e-09 3.61067715e-32] [ 1.83859253e-46 2.48831144e-09 -2.88854172e-31] [ 5.77708344e-31 -2.88854172e-31 2.48831144e-09] [ 6.31868501e-31 3.61067715e-32 -2.48831144e-09] [ 6.86028658e-31 -2.97880865e-31 -2.48831144e-09] [-2.88854172e-31 -6.31592835e-68 2.48831144e-09] [ 2.00728846e-09 2.00728846e-09 2.00728846e-09] [-2.00728846e-09 -2.00728846e-09 2.00728846e-09] [-2.00728846e-09 2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 -2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 2.00728846e-09 2.00728846e-09] [-2.00728846e-09 -2.00728846e-09 2.00728846e-09] [-2.00728846e-09 2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 -2.00728846e-09 -2.00728846e-09] [-2.00728846e-09 -2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 -2.00728846e-09 2.00728846e-09] [-2.00728846e-09 2.00728846e-09 2.00728846e-09] [-2.00728846e-09 -2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 2.00728846e-09 -2.00728846e-09] [ 2.00728846e-09 -2.00728846e-09 2.00728846e-09] [-2.00728846e-09 2.00728846e-09 2.00728846e-09]] stress = [-1.20041107e-10 -1.20041107e-10 -1.20041107e-10 0.00000000e+00 0.00000000e+00 -1.39690398e-63] energy per atom = -6.646797169269727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0