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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== 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 16:25:36 -16.144069 6.737025 BFGS: 1 16:25:36 -16.486840 6.743514 BFGS: 2 16:25:36 -16.796984 5.468165 BFGS: 3 16:25:36 -17.015264 3.080080 BFGS: 4 16:25:36 -17.098395 0.744626 BFGS: 5 16:25:36 -17.102206 0.720391 BFGS: 6 16:25:36 -17.079686 1.844959 BFGS: 7 16:25:36 -17.119965 0.584850 BFGS: 8 16:25:36 -17.127781 0.210948 BFGS: 9 16:25:36 -17.128099 0.148255 BFGS: 10 16:25:37 -17.128390 0.010774 BFGS: 11 16:25:37 -17.128391 0.003091 BFGS: 12 16:25:37 -17.128391 0.000003 BFGS: 13 16:25:37 -17.128391 0.000000 BFGS: 14 16:25:37 -17.128391 0.000000 Minimization converged after 14 steps. Maximum force component: 9.561698625333932e-31 eV/Angstrom Maximum stress component: 9.740763529485575e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.45526663e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.848357200642397, 1.041411610238548e-35, -1.413515818068868e-39], [-3.650060432470593e-37, 4.848357200642398, -1.6699610543271863e-18], [1.1716786074471634e-37, -8.818503828609882e-19, 2.5116673354994825]]) forces = [[ 3.17478275e-31 9.56169863e-31 -3.29341747e-49] [ 6.23751434e-31 9.56169863e-31 -3.29341747e-49] [-1.64341695e-31 4.78084931e-31 -1.64670874e-49] [-3.06273159e-31 -6.57864944e-67 8.92925041e-71]] stress = [-9.74076353e-12 -9.74076353e-12 -8.51321285e-13 -2.39977313e-29 3.16310607e-34 2.64454205e-52] energy per atom = -4.282097684666933 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0