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: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_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 16:51:11 -119.526184 0.493933 BFGS: 1 16:51:11 -119.536268 0.300774 BFGS: 2 16:51:11 -119.542741 0.294664 BFGS: 3 16:51:11 -119.548080 0.260173 BFGS: 4 16:51:11 -119.553731 0.216283 BFGS: 5 16:51:11 -119.557265 0.168975 BFGS: 6 16:51:11 -119.562403 0.201822 BFGS: 7 16:51:11 -119.566590 0.133187 BFGS: 8 16:51:11 -119.567528 0.031801 BFGS: 9 16:51:11 -119.567610 0.018038 BFGS: 10 16:51:11 -119.567627 0.016456 BFGS: 11 16:51:11 -119.567672 0.017081 BFGS: 12 16:51:11 -119.567733 0.019085 BFGS: 13 16:51:11 -119.567792 0.015717 BFGS: 14 16:51:11 -119.567813 0.005783 BFGS: 15 16:51:11 -119.567816 0.000697 BFGS: 16 16:51:11 -119.567816 0.000037 BFGS: 17 16:51:11 -119.567816 0.000004 BFGS: 18 16:51:11 -119.567816 0.000000 BFGS: 19 16:51:11 -119.567816 0.000000 Minimization converged after 19 steps. Maximum force component: 2.218100624180875e-09 eV/Angstrom Maximum stress component: 7.367279957249962e-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 = [[8.45573418e-36 0.00000000e+00 4.68750000e-02] [0.00000000e+00 2.14127469e-35 5.46875000e-01] [0.00000000e+00 5.50338617e-35 9.53125000e-01] [2.63420043e-35 0.00000000e+00 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([[2.5146790937703036, 2.429368054462501e-19, -3.524025143200838e-34], [-1.2573395468851518, 2.1777759775707133, -7.048719625123594e-34], [-2.305924310066705e-33, -6.65492615969515e-33, 16.425815057958616]]) forces = [[ 1.65311002e-31 1.43163527e-31 -4.03583477e-11] [ 1.85974877e-31 3.57908819e-32 -4.03583477e-11] [-1.54979065e-32 -1.16320366e-31 4.03583477e-11] [-1.03319376e-31 -1.07372646e-31 4.03583477e-11] [-4.13277505e-31 1.43163527e-31 -1.00228201e-09] [-4.13277505e-32 -7.15817637e-32 -1.00228201e-09] [ 2.89294254e-31 -7.15817637e-32 1.00228201e-09] [-7.33567572e-31 1.25268086e-31 1.00228201e-09] [ 2.89294254e-31 -3.57908819e-31 2.21810062e-09] [-2.37634566e-31 -1.25268086e-31 2.21810062e-09] [-1.65311002e-31 2.86327055e-31 -2.21810062e-09] [ 3.71949755e-31 -7.15817637e-32 -2.21810062e-09] [ 3.30622004e-31 -2.86327055e-31 -1.38211403e-10] [ 4.13277505e-31 -1.43163527e-31 -1.38211403e-10] [ 3.30622004e-31 -2.14745291e-31 1.38211403e-10] [ 6.19916258e-32 -3.22117937e-31 1.38211403e-10]] stress = [-7.36727996e-11 -7.36727996e-11 3.64176078e-11 3.67543761e-33 -3.18302230e-33 -1.93014390e-26] energy per atom = -7.472988510456412 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0