element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 17:28:04 -37.178770 0.2589 BFGS: 1 17:28:04 -37.181544 0.2410 BFGS: 2 17:28:05 -37.199629 0.0018 BFGS: 3 17:28:05 -37.199631 0.0000 BFGS: 4 17:28:05 -37.199631 0.0000 Minimization converged after 4 steps. Maximum force component: 1.4502811451432214e-31 eV/Angstrom Maximum stress component: 3.367136152840083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.15556098e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.430497764845751, 3.783280168250648e-34, -3.646536469602991e-34], [1.8886253671147867e-34, 5.430497764845751, -3.111244133608871e-20], [-5.6997595975933764e-33, -3.111244133608871e-20, 5.430497764845751]]) forces = [[ 5.71745451e-32 -5.85690462e-32 6.69360529e-32] [ 2.89794760e-32 3.34680264e-32 -4.32295341e-32] [ 5.57800440e-32 4.46240352e-32 -7.80920617e-32] [ 3.34680264e-32 -7.66104042e-32 2.64955209e-32] [-7.80920617e-32 5.02020396e-32 2.78900220e-32] [ 3.34680264e-32 -5.02020396e-32 5.02020396e-32] [ 3.90460308e-32 1.67340132e-32 2.78900220e-32] [-5.57800440e-33 1.45028115e-31 1.11560088e-32]] stress = [ 3.36713615e-11 3.36713615e-11 3.36713615e-11 7.04547466e-27 -1.39322073e-34 1.99908102e-50] energy per atom = -4.649953816460917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0