element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:38:28 -210.138663 0.267089 BFGS: 1 17:38:29 -210.145693 0.262441 BFGS: 2 17:38:29 -210.171795 0.225922 BFGS: 3 17:38:29 -210.176447 0.218053 BFGS: 4 17:38:30 -210.200745 0.176015 BFGS: 5 17:38:30 -210.219127 0.144147 BFGS: 6 17:38:30 -210.235801 0.150220 BFGS: 7 17:38:31 -210.252268 0.135534 BFGS: 8 17:38:31 -210.267830 0.126462 BFGS: 9 17:38:31 -210.279553 0.071996 BFGS: 10 17:38:32 -210.281909 0.023836 BFGS: 11 17:38:32 -210.282398 0.010973 BFGS: 12 17:38:32 -210.282462 0.005354 BFGS: 13 17:38:33 -210.282475 0.002187 BFGS: 14 17:38:33 -210.282479 0.000437 BFGS: 15 17:38:33 -210.282480 0.000070 BFGS: 16 17:38:34 -210.282480 0.000011 BFGS: 17 17:38:34 -210.282480 0.000001 BFGS: 18 17:38:34 -210.282480 0.000000 BFGS: 19 17:38:34 -210.282480 0.000000 BFGS: 20 17:38:35 -210.282480 0.000000 Minimization converged after 20 steps. Maximum force component: 2.8289866698504276e-09 eV/Angstrom Maximum stress component: 4.455247046555281e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.79433512e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [7.52270347e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83853200e-01 6.83853200e-01 6.83853200e-01] [3.16146800e-01 3.16146800e-01 6.83853200e-01] [3.16146800e-01 6.83853200e-01 3.16146800e-01] [6.83853200e-01 3.16146800e-01 3.16146800e-01] [1.83853200e-01 1.83853200e-01 8.16146800e-01] [8.16146800e-01 8.16146800e-01 8.16146800e-01] [1.83853200e-01 8.16146800e-01 1.83853200e-01] [8.16146800e-01 1.83853200e-01 1.83853200e-01] [3.16146800e-01 3.16146800e-01 3.16146800e-01] [6.83853200e-01 6.83853200e-01 3.16146800e-01] [6.83853200e-01 3.16146800e-01 6.83853200e-01] [3.16146800e-01 6.83853200e-01 6.83853200e-01] [8.16146800e-01 8.16146800e-01 1.83853200e-01] [1.83853200e-01 1.83853200e-01 1.83853200e-01] [8.16146800e-01 1.83853200e-01 8.16146800e-01] [1.83853200e-01 8.16146800e-01 8.16146800e-01] [0.00000000e+00 3.07470204e-01 1.17229240e-01] [5.92907974e-37 6.92529796e-01 1.17229240e-01] [0.00000000e+00 3.07470204e-01 8.82770760e-01] [1.73018933e-37 6.92529796e-01 8.82770760e-01] [1.17229240e-01 0.00000000e+00 3.07470204e-01] [1.17229240e-01 0.00000000e+00 6.92529796e-01] [8.82770760e-01 0.00000000e+00 3.07470204e-01] [8.82770760e-01 0.00000000e+00 6.92529796e-01] [3.07470204e-01 1.17229240e-01 0.00000000e+00] [6.92529796e-01 1.17229240e-01 0.00000000e+00] [3.07470204e-01 8.82770760e-01 3.03546810e-34] [6.92529796e-01 8.82770760e-01 1.51773405e-34] [8.07470204e-01 5.00000000e-01 3.82770760e-01] [1.92529796e-01 5.00000000e-01 3.82770760e-01] [8.07470204e-01 5.00000000e-01 6.17229240e-01] [1.92529796e-01 5.00000000e-01 6.17229240e-01] [5.00000000e-01 6.17229240e-01 1.92529796e-01] [5.00000000e-01 6.17229240e-01 8.07470204e-01] [5.00000000e-01 3.82770760e-01 1.92529796e-01] [5.00000000e-01 3.82770760e-01 8.07470204e-01] [6.17229240e-01 8.07470204e-01 5.00000000e-01] [6.17229240e-01 1.92529796e-01 5.00000000e-01] [3.82770760e-01 8.07470204e-01 5.00000000e-01] [3.82770760e-01 1.92529796e-01 5.00000000e-01]] cellpar = Cell([[10.15160697628342, 4.1891866935795604e-33, 1.442600202669754e-32], [7.382549618499669e-32, 10.15160697628342, 9.18623437631663e-18], [-1.0509759031822902e-32, 9.186234376316641e-18, 10.15160697628342]]) forces = [[-2.50256433e-31 -1.50972108e-49 -1.66837622e-31] [-2.81538488e-31 7.82051354e-32 4.17094056e-32] [-1.66837622e-31 1.98119676e-31 1.79279378e-49] [ 8.34188111e-32 4.17094056e-32 8.34188111e-32] [-4.17094056e-32 -1.66837622e-31 1.87692325e-31] [ 1.35555568e-31 8.34188111e-32 6.25641083e-32] [-2.82898667e-09 -2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 -2.82898667e-09 2.82898667e-09] [-2.82898667e-09 2.82898667e-09 2.82898667e-09] [-2.82898667e-09 -2.82898667e-09 2.82898667e-09] [ 2.82898667e-09 2.82898667e-09 2.82898667e-09] [-2.82898667e-09 2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 -2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 2.82898667e-09 2.82898667e-09] [-2.82898667e-09 -2.82898667e-09 2.82898667e-09] [-2.82898667e-09 2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 -2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 2.82898667e-09 -2.82898667e-09] [-2.82898667e-09 -2.82898667e-09 -2.82898667e-09] [ 2.82898667e-09 -2.82898667e-09 2.82898667e-09] [-2.82898667e-09 2.82898667e-09 2.82898667e-09] [ 1.04273514e-31 1.47624492e-09 1.40112987e-09] [-4.30128245e-32 -1.47624492e-09 1.40112987e-09] [ 2.08547028e-31 1.47624492e-09 -1.40112987e-09] [ 6.25641083e-32 -1.47624492e-09 -1.40112987e-09] [ 1.40112987e-09 1.33597531e-27 1.47624492e-09] [ 1.40112987e-09 -1.33586061e-27 -1.47624492e-09] [-1.40112987e-09 1.33586582e-27 1.47624492e-09] [-1.40112987e-09 -1.33579804e-27 -1.47624492e-09] [ 1.47624492e-09 1.40112987e-09 1.26799684e-27] [-1.47624492e-09 1.40112987e-09 1.26788866e-27] [ 1.47624492e-09 -1.40112987e-09 -1.26787823e-27] [-1.47624492e-09 -1.40112987e-09 -1.26782609e-27] [ 1.47624492e-09 -1.26788866e-27 -1.40112987e-09] [-1.47624492e-09 -1.26788866e-27 -1.40112987e-09] [ 1.47624492e-09 1.26772182e-27 1.40112987e-09] [-1.47624492e-09 1.26788866e-27 1.40112987e-09] [ 1.17177592e-41 1.40112987e-09 -1.47624492e-09] [-1.66837622e-31 1.40112987e-09 1.47624492e-09] [-8.66110454e-42 -1.40112987e-09 -1.47624492e-09] [-1.17177592e-41 -1.40112987e-09 1.47624492e-09] [ 1.40112987e-09 1.47624492e-09 1.33569377e-27] [ 1.40112987e-09 -1.47624492e-09 -1.33586061e-27] [-1.40112987e-09 1.47624492e-09 1.33586061e-27] [-1.40112987e-09 -1.47624492e-09 -1.33586061e-27]] stress = [-4.45524705e-11 -4.45524705e-11 -4.45524705e-11 1.10997901e-27 -1.91368676e-33 8.81288560e-51] energy per atom = -4.571358250346059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0