element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:25:13 -16.094412 8.522690 BFGS: 1 17:25:13 -16.814529 6.107355 BFGS: 2 17:25:13 -17.299310 3.894356 BFGS: 3 17:25:13 -17.574389 1.901904 BFGS: 4 17:25:13 -17.665545 0.243526 BFGS: 5 17:25:13 -17.666749 0.055389 BFGS: 6 17:25:13 -17.666814 0.034199 BFGS: 7 17:25:13 -17.666990 0.045344 BFGS: 8 17:25:13 -17.667130 0.035476 BFGS: 9 17:25:13 -17.667196 0.016922 BFGS: 10 17:25:13 -17.667205 0.003693 BFGS: 11 17:25:13 -17.667205 0.000216 BFGS: 12 17:25:13 -17.667205 0.000013 BFGS: 13 17:25:13 -17.667205 0.000001 BFGS: 14 17:25:13 -17.667205 0.000000 Minimization converged after 14 steps. Maximum force component: 1.8379913699127845e-31 eV/Angstrom Maximum stress component: 5.832398381969801e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.74945948e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.85586190e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 9.41553508e-33 7.50000000e-01]] cellpar = Cell([[4.970519175006394, -5.225474536398276e-36, 1.4234437619313966e-38], [2.5084578718466547e-36, 4.970519175006395, -2.08335118869393e-18], [-1.2498159240235327e-36, -1.1574218880450629e-18, 2.7872744772881166]]) forces = [[-1.83799137e-31 -4.59497842e-32 -8.58895261e-33] [-1.22532758e-31 -9.18995685e-32 -4.29447630e-33] [-6.12663790e-32 -6.12663790e-32 2.56792860e-50] [-1.83799137e-31 1.14874461e-31 -4.81486613e-50]] stress = [-2.67666485e-10 -2.67666485e-10 -5.83239838e-10 5.11197823e-26 5.56056581e-35 -4.93290022e-51] energy per atom = -4.416801242875885 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0