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_LCBOP_LosFasolino_2003_C__SM_469631949122_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 17:49:29 -117.545594 0.243224 BFGS: 1 17:49:30 -117.550161 0.198648 BFGS: 2 17:49:30 -117.554154 0.173193 BFGS: 3 17:49:30 -117.555080 0.161602 BFGS: 4 17:49:31 -117.556888 0.126207 BFGS: 5 17:49:31 -117.557897 0.098936 BFGS: 6 17:49:31 -117.559410 0.082952 BFGS: 7 17:49:32 -117.560321 0.053089 BFGS: 8 17:49:32 -117.560624 0.012198 BFGS: 9 17:49:32 -117.560651 0.006516 BFGS: 10 17:49:32 -117.560653 0.005939 BFGS: 11 17:49:32 -117.560655 0.005239 BFGS: 12 17:49:32 -117.560660 0.003803 BFGS: 13 17:49:33 -117.560665 0.004088 BFGS: 14 17:49:33 -117.560667 0.002054 BFGS: 15 17:49:33 -117.560668 0.000406 BFGS: 16 17:49:34 -117.560668 0.000029 BFGS: 17 17:49:34 -117.560668 0.000002 BFGS: 18 17:49:34 -117.560668 0.000000 BFGS: 19 17:49:35 -117.560668 0.000000 BFGS: 20 17:49:35 -117.560668 0.000000 Minimization converged after 20 steps. Maximum force component: 7.519906960150313e-09 eV/Angstrom Maximum stress component: 4.286547924588382e-10 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 = [[1.56361403e-35 0.00000000e+00 4.68416577e-02] [7.69927372e-36 0.00000000e+00 5.46841658e-01] [0.00000000e+00 4.04349776e-37 9.53158342e-01] [2.62894222e-35 0.00000000e+00 4.53158342e-01] [3.33333333e-01 6.66666667e-01 7.80784309e-02] [6.66666667e-01 3.33333333e-01 5.78078431e-01] [6.66666667e-01 3.33333333e-01 9.21921569e-01] [3.33333333e-01 6.66666667e-01 4.21921569e-01] [3.33333333e-01 6.66666667e-01 1.71725634e-01] [6.66666667e-01 3.33333333e-01 6.71725634e-01] [6.66666667e-01 3.33333333e-01 8.28274366e-01] [3.33333333e-01 6.66666667e-01 3.28274366e-01] [3.33333333e-01 6.66666667e-01 7.96941214e-01] [6.66666667e-01 3.33333333e-01 2.96941214e-01] [6.66666667e-01 3.33333333e-01 2.03058786e-01] [3.33333333e-01 6.66666667e-01 7.03058786e-01]] cellpar = Cell([[2.5206326377715005, 3.4005043662202237e-19, 3.4709412454762016e-36], [-1.2603163188857502, 2.182931897918299, 6.903331630632976e-36], [2.284374303906504e-35, 6.534368552861777e-35, 16.478058143120474]]) forces = [[-7.04235109e-31 2.87004939e-31 4.90039878e-09] [ 3.72830352e-31 -3.58756174e-31 4.90039878e-09] [ 3.72830352e-31 -3.58756174e-31 -4.90039878e-09] [-8.28511893e-31 4.30507408e-31 -4.90039878e-09] [-8.69937488e-31 3.58756174e-31 -6.98785214e-09] [ 7.04235109e-31 -7.17512347e-32 -6.98785214e-09] [ 1.24276784e-31 -2.15253704e-31 6.98785214e-09] [-1.24276784e-30 1.43502469e-31 6.98785214e-09] [ 7.72852874e-45 2.21071718e-44 5.57488086e-09] [-4.14255947e-31 2.15253704e-31 5.57488086e-09] [-2.64088166e-31 1.70409182e-31 -5.57488086e-09] [ 8.28511893e-32 -2.21071606e-44 -5.57488086e-09] [ 2.84800963e-32 5.82978782e-32 7.51990696e-09] [ 1.65702379e-31 1.43502469e-31 7.51990696e-09] [ 8.28511893e-32 -1.43502469e-31 -7.51990696e-09] [-5.17819933e-32 1.25564661e-31 -7.51990696e-09]] stress = [-4.28654792e-10 -4.28654792e-10 -2.92628092e-10 5.48269674e-33 9.42628048e-43 1.06805183e-25] energy per atom = -7.347541722228559 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0