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 17:13:42 -16.094412 8.5227 BFGS: 1 17:13:42 -16.814529 6.1074 BFGS: 2 17:13:42 -17.299310 3.8944 BFGS: 3 17:13:42 -17.574389 1.9019 BFGS: 4 17:13:42 -17.665545 0.2435 BFGS: 5 17:13:42 -17.666749 0.0554 BFGS: 6 17:13:42 -17.666814 0.0342 BFGS: 7 17:13:42 -17.666990 0.0453 BFGS: 8 17:13:42 -17.667130 0.0355 BFGS: 9 17:13:42 -17.667196 0.0169 BFGS: 10 17:13:42 -17.667205 0.0037 BFGS: 11 17:13:42 -17.667205 0.0002 BFGS: 12 17:13:42 -17.667205 0.0000 BFGS: 13 17:13:42 -17.667205 0.0000 BFGS: 14 17:13:42 -17.667205 0.0000 Minimization converged after 14 steps. Maximum force component: 3.4355810425826966e-32 eV/Angstrom Maximum stress component: 5.832358340223693e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 1.26810352e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.970519175006397, -1.1917545533531272e-36, -1.4234437619316224e-38], [5.2750723249274456e-36, 4.970519175006399, 3.99870904293278e-19], [1.2498159240235325e-36, 2.1505506589954077e-19, 2.787274477288116]]) forces = [[-1.67525255e-33 -1.19660896e-33 3.43558104e-32] [-9.57287172e-34 2.65075834e-51 3.43558104e-32] [-9.09422813e-33 -1.91457434e-33 -1.71779052e-32] [-1.91457434e-33 3.17101376e-33 -3.43558104e-32]] stress = [-2.67662541e-10 -2.67662541e-10 -5.83235834e-10 -2.69828536e-26 3.77832267e-47 -3.30368928e-62] energy per atom = -4.4168012428758825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0