element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:31:14 -51.107997 0.069428 BFGS: 1 15:31:14 -51.108198 0.065816 BFGS: 2 15:31:14 -51.109975 0.000406 BFGS: 3 15:31:14 -51.109975 0.000002 BFGS: 4 15:31:14 -51.109975 0.000000 Minimization converged after 4 steps. Maximum force component: 4.1691736016046356e-30 eV/Angstrom Maximum stress component: 3.08334292839355e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 7.32512819e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [4.23190529e-37 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 4.19815009e-37] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 3.66210230e-33 7.50000000e-01] [5.00000000e-01 3.66302589e-33 2.50000000e-01]] cellpar = Cell([[6.720070465945183, 4.035238148281418e-32, -1.258885908205277e-33], [3.7906781928632406e-32, 6.720070465945183, -2.2071425212779695e-21], [3.806312623826207e-33, -2.2071425213724473e-21, 6.720070465945183]]) forces = [[-5.66013635e-31 -7.54972455e-34 3.45130265e-33] [ 5.24598003e-31 4.31412831e-34 -1.72565133e-33] [ 3.45130265e-33 2.95431507e-30 -9.70316374e-52] [-1.72565133e-33 -4.16917360e-30 1.36932498e-51] [-2.14650675e-63 3.45130265e-33 -3.82404334e-30] [ 1.66361840e-63 -1.72565133e-33 2.95431507e-30] [-3.45130265e-33 5.24598003e-31 -1.72299169e-52] [ 3.45130265e-33 -6.35039688e-31 2.08572679e-52] [ 1.24246895e-31 7.46072254e-64 -2.32754502e-65] [ 2.76104212e-31 -1.13354716e-54 3.45130265e-33] [ 4.72993660e-64 3.45130265e-33 8.00702215e-31] [-5.12430388e-64 6.47119247e-34 -9.11143900e-31]] stress = [ 3.08334293e-12 3.08334293e-12 3.08334293e-12 -1.64110041e-29 2.82008752e-61 -6.48495975e-61] energy per atom = -4.259164552312484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0