element(s): ['C'] 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: ['3.5727'] model name: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 15:40:54 -58.961992 0.089032 BFGS: 1 15:40:54 -58.962318 0.081940 BFGS: 2 15:40:54 -58.964114 0.000727 BFGS: 3 15:40:54 -58.964114 0.000006 BFGS: 4 15:40:54 -58.964114 0.000000 Minimization converged after 4 steps. Maximum force component: 1.3184922144257555e-31 eV/Angstrom Maximum stress component: 7.291424729053071e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.88889492e-33 4.05116323e-34] [8.34569643e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.02179236e-34] [5.00000000e-01 1.59340673e-33 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([[3.5656265536278533, 3.981482090258395e-34, -1.0713930787268623e-33], [-2.8806910861042083e-34, 3.5656265536278533, 1.4552603060114764e-18], [1.1942285366825544e-33, 1.4552603060114741e-18, 3.5656265536278533]]) forces = [[-5.85996540e-32 -6.59246107e-32 4.57809797e-34] [ 2.92998270e-32 1.80834870e-32 3.66247837e-32] [-4.39497405e-32 6.40933715e-32 4.02872621e-32] [ 3.66247837e-32 -7.32495675e-32 1.46499135e-32] [ 2.92998270e-32 1.02549394e-31 -1.31849221e-31] [-1.46499135e-32 -7.32495675e-33 3.29623054e-32] [-4.76122189e-32 -9.15619593e-33 -2.19748702e-32] [ 5.85996540e-32 -2.92998270e-32 -1.46499135e-32]] stress = [7.29142473e-11 7.29142473e-11 7.29142473e-11 1.00473042e-26 3.23167363e-34 2.33563642e-50] energy per atom = -7.370514209744441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0