element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:34:44 -119.475910 0.5014 BFGS: 1 14:34:44 -119.485680 0.2930 BFGS: 2 14:34:44 -119.491419 0.2742 BFGS: 3 14:34:44 -119.495822 0.2442 BFGS: 4 14:34:44 -119.500239 0.2075 BFGS: 5 14:34:44 -119.502934 0.1636 BFGS: 6 14:34:44 -119.507325 0.1943 BFGS: 7 14:34:44 -119.511059 0.1323 BFGS: 8 14:34:44 -119.511907 0.0346 BFGS: 9 14:34:44 -119.511988 0.0187 BFGS: 10 14:34:44 -119.512005 0.0171 BFGS: 11 14:34:44 -119.512051 0.0167 BFGS: 12 14:34:44 -119.512113 0.0197 BFGS: 13 14:34:44 -119.512172 0.0159 BFGS: 14 14:34:44 -119.512192 0.0057 BFGS: 15 14:34:44 -119.512195 0.0007 BFGS: 16 14:34:44 -119.512195 0.0000 BFGS: 17 14:34:44 -119.512195 0.0000 BFGS: 18 14:34:44 -119.512195 0.0000 BFGS: 19 14:34:44 -119.512195 0.0000 Minimization converged after 19 steps. Maximum force component: 1.6787067291801356e-09 eV/Angstrom Maximum stress component: 7.787528821160296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.95086964e-35 4.68750000e-02] [1.03627346e-34 0.00000000e+00 5.46875000e-01] [4.84656321e-35 0.00000000e+00 9.53125000e-01] [0.00000000e+00 2.49786370e-35 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5161189733525307, -8.899810059233022e-19, -2.412732992351078e-35], [-1.2580594866762653, 2.1790229498673113, -4.893618573637258e-35], [-1.5764205404478554e-34, -4.5875631619413725e-34, 16.435220311939315]]) forces = [[ 2.43651169e-45 7.09052628e-45 -2.54022359e-10] [ 1.65405658e-31 -2.86491003e-31 -2.54022359e-10] [ 3.30811315e-31 -7.09064329e-45 2.54022359e-10] [-2.43651169e-45 -7.09052628e-45 2.54022359e-10] [-3.30811315e-31 2.40090989e-44 -8.60136184e-10] [ 3.30811315e-31 2.40088649e-44 -8.60136184e-10] [ 1.65405658e-31 -2.86491003e-31 8.60136184e-10] [ 1.65405658e-31 -2.86491003e-31 8.60136184e-10] [-1.15783960e-30 8.59473008e-31 1.67870673e-09] [ 8.27028288e-32 -1.43245501e-31 1.67870673e-09] [ 5.42737314e-31 6.26699069e-32 -1.67870673e-09] [-9.92433945e-31 5.72982006e-31 -1.67870673e-09] [ 6.82298338e-31 -3.58113753e-32 -2.79818391e-11] [-6.61622630e-31 7.81291117e-46 -2.79818391e-11] [-3.30811315e-31 5.72982006e-31 2.79818391e-11] [ 1.48865092e-30 -5.72982006e-31 2.79818391e-11]] stress = [-7.78752882e-11 -7.78752882e-11 1.73472653e-11 -7.34246431e-33 3.83962863e-43 7.68172416e-27] energy per atom = -7.469512181996396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0