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 16:26:48 -37.178770 0.258908 BFGS: 1 16:26:48 -37.181544 0.240998 BFGS: 2 16:26:48 -37.199629 0.001831 BFGS: 3 16:26:48 -37.199631 0.000013 BFGS: 4 16:26:48 -37.199631 0.000000 Minimization converged after 4 steps. Maximum force component: 1.6176212772751316e-31 eV/Angstrom Maximum stress component: 3.3671361528400826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.0000000e+00 2.5037089e-33 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [7.5000000e-01 2.5000000e-01 7.5000000e-01] [2.5000000e-01 2.5000000e-01 2.5000000e-01] [2.5000000e-01 7.5000000e-01 7.5000000e-01] [7.5000000e-01 7.5000000e-01 2.5000000e-01]] cellpar = Cell([[5.430497764845751, 9.460753237254063e-35, -1.6421955563132577e-37], [-3.903727139213913e-34, 5.430497764845751, -3.0529611898924195e-20], [-3.075959153423055e-35, -3.0529611898923816e-20, 5.430497764845751]]) forces = [[-6.55415518e-32 4.60185363e-32 -2.23120176e-32] [ 2.89794760e-32 -6.69360529e-32 -9.62205760e-32] [-2.23120176e-32 1.11560088e-32 1.67340132e-32] [-3.34680264e-32 -4.83717569e-32 -6.97250551e-33] [ 3.90460308e-32 2.78900220e-32 -1.11560088e-32] [ 8.36700661e-32 1.05982084e-31 9.48260749e-32] [ 2.78900220e-32 1.61762128e-31 -9.09407423e-52] [ 5.02020396e-32 8.36700661e-32 -4.46240352e-32]] stress = [ 3.36713615e-11 3.36713615e-11 3.36713615e-11 -4.20254177e-28 -1.39322073e-34 2.49662084e-51] 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