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 16:51:10 -119.475910 0.501429 BFGS: 1 16:51:10 -119.485680 0.292966 BFGS: 2 16:51:10 -119.491419 0.274209 BFGS: 3 16:51:10 -119.495822 0.244223 BFGS: 4 16:51:10 -119.500239 0.207507 BFGS: 5 16:51:10 -119.502934 0.163572 BFGS: 6 16:51:10 -119.507325 0.194279 BFGS: 7 16:51:10 -119.511059 0.132254 BFGS: 8 16:51:10 -119.511907 0.034567 BFGS: 9 16:51:10 -119.511988 0.018707 BFGS: 10 16:51:10 -119.512005 0.017143 BFGS: 11 16:51:10 -119.512051 0.016704 BFGS: 12 16:51:10 -119.512113 0.019733 BFGS: 13 16:51:10 -119.512172 0.015859 BFGS: 14 16:51:10 -119.512192 0.005668 BFGS: 15 16:51:10 -119.512195 0.000652 BFGS: 16 16:51:10 -119.512195 0.000036 BFGS: 17 16:51:10 -119.512195 0.000004 BFGS: 18 16:51:10 -119.512195 0.000000 BFGS: 19 16:51:10 -119.512195 0.000000 Minimization converged after 19 steps. Maximum force component: 1.6786885215225311e-09 eV/Angstrom Maximum stress component: 7.787946745373537e-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 0.00000000e+00 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [0.00000000e+00 7.28495180e-35 9.53125000e-01] [2.33348844e-35 9.34196967e-36 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([[2.516118973352529, -8.349965436953321e-19, -1.989910631920143e-34], [-1.2580594866762644, 2.179022949867311, -3.979033587714844e-34], [-1.30143586733804e-33, -3.754181178678666e-33, 16.435220311939318]]) forces = [[ 2.89459901e-31 5.80484260e-44 -2.54127386e-10] [-2.01588145e-31 -8.95284384e-33 -2.54127386e-10] [-9.30406824e-32 1.61151189e-31 2.54127386e-10] [ 8.27028288e-32 -1.43245501e-31 2.54127386e-10] [-1.65405658e-31 2.86491003e-31 -8.60041593e-10] [-9.04562190e-32 5.86411271e-31 -8.60041593e-10] [-8.27028288e-32 -2.86491003e-31 8.60041593e-10] [-1.65405658e-31 -1.96453166e-43 8.60041593e-10] [ 8.27028288e-32 -4.29736504e-31 1.67868852e-09] [-2.89459901e-31 -7.16227507e-32 1.67868852e-09] [-1.03378536e-31 4.65547880e-31 -1.67868852e-09] [ 2.89459901e-31 6.44604756e-31 -1.67868852e-09] [ 1.03378536e-31 -7.52038882e-31 -2.79967161e-11] [-1.53517126e-30 -2.05915408e-31 -2.79967161e-11] [-1.24054243e-31 7.16227507e-31 2.79967161e-11] [ 1.55067804e-30 1.79056877e-31 2.79967161e-11]] stress = [-7.78794675e-11 -7.78794675e-11 1.73451756e-11 3.67123217e-33 3.17146688e-42 -7.13206108e-28] energy per atom = -7.469512181996394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0