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_1988_C__MO_579868029681_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 15:25:47 -58.961992 0.089032 BFGS: 1 15:25:47 -58.962318 0.081940 BFGS: 2 15:25:47 -58.964114 0.000727 BFGS: 3 15:25:47 -58.964114 0.000006 BFGS: 4 15:25:48 -58.964114 0.000000 Minimization converged after 4 steps. Maximum force component: 1.3093360184922432e-31 eV/Angstrom Maximum stress component: 7.291424729053074e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.41976648e-35 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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, 1.8970845327332178e-34, -8.111067491424868e-36], [-1.6352969968553487e-33, 3.5656265536278533, 1.4551539009428005e-18], [-1.9849222403209304e-34, 1.4551539009428003e-18, 3.5656265536278533]]) forces = [[-6.59246107e-32 3.66247837e-32 -2.74685878e-32] [-3.66247837e-32 -1.30933602e-31 7.32495675e-33] [-5.85996540e-32 -3.84560229e-32 -3.11310662e-32] [ 2.92998270e-32 -1.02549394e-31 2.92998270e-32] [ 7.32495675e-32 -8.78994810e-32 -1.60233429e-32] [ 4.39497405e-32 3.66247837e-32 -3.66247837e-32] [ 1.09874351e-32 -8.24057634e-32 -9.15619593e-33] [-1.46499135e-32 5.49371756e-32 -1.09874351e-31]] stress = [7.29142473e-11 7.29142473e-11 7.29142473e-11 3.69496316e-27 9.69502088e-34 2.03938022e-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