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 15:27:21 -117.545594 0.243224 BFGS: 1 15:27:21 -117.550161 0.198648 BFGS: 2 15:27:21 -117.554154 0.173193 BFGS: 3 15:27:21 -117.555080 0.161602 BFGS: 4 15:27:21 -117.556888 0.126207 BFGS: 5 15:27:21 -117.557897 0.098936 BFGS: 6 15:27:21 -117.559410 0.082952 BFGS: 7 15:27:21 -117.560321 0.053089 BFGS: 8 15:27:21 -117.560624 0.012198 BFGS: 9 15:27:21 -117.560651 0.006516 BFGS: 10 15:27:21 -117.560653 0.005939 BFGS: 11 15:27:21 -117.560655 0.005239 BFGS: 12 15:27:21 -117.560660 0.003803 BFGS: 13 15:27:21 -117.560665 0.004088 BFGS: 14 15:27:21 -117.560667 0.002054 BFGS: 15 15:27:21 -117.560668 0.000406 BFGS: 16 15:27:21 -117.560668 0.000029 BFGS: 17 15:27:21 -117.560668 0.000002 BFGS: 18 15:27:21 -117.560668 0.000000 BFGS: 19 15:27:21 -117.560668 0.000000 BFGS: 20 15:27:21 -117.560668 0.000000 Minimization converged after 20 steps. Maximum force component: 7.51988566685333e-09 eV/Angstrom Maximum stress component: 4.2865311356424347e-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 = [[2.98759333e-36 0.00000000e+00 4.68416577e-02] [0.00000000e+00 6.25216512e-36 5.46841658e-01] [0.00000000e+00 1.28329379e-35 9.53158342e-01] [0.00000000e+00 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([[2.5206326377715014, 5.087115385354986e-19, 1.1576764131075538e-36], [-1.2603163188857507, 2.1829318979182992, 2.2849376160843994e-36], [8.399446303598018e-36, 2.3349558164349788e-35, 16.478058143120478]]) forces = [[-2.48553568e-31 1.43502469e-31 4.90044906e-09] [-2.58909967e-31 1.79378087e-32 4.90044906e-09] [-4.14255947e-32 -2.15253704e-31 -4.90044906e-09] [-2.38197169e-31 2.69067130e-31 -4.90044906e-09] [-3.31404757e-31 2.87004939e-31 -6.98792259e-09] [ 6.96467810e-31 -5.82978782e-32 -6.98792259e-09] [ 2.48553568e-31 -2.87004939e-31 6.98792259e-09] [-4.97107136e-31 4.30507408e-31 6.98792259e-09] [ 1.03563987e-31 1.07626852e-31 5.57487869e-09] [-1.65702379e-31 7.89962033e-45 5.57487869e-09] [-1.24276784e-31 7.17512347e-32 -5.57487869e-09] [ 2.48553568e-31 -1.43502469e-31 -5.57487869e-09] [-2.07127973e-31 -1.43502469e-31 7.51988567e-09] [ 3.83125054e-45 -2.87004939e-31 7.51988567e-09] [ 1.03563987e-31 3.58756174e-32 -7.51988567e-09] [-3.83315044e-45 -1.06557463e-44 -7.51988567e-09]] stress = [-4.28653114e-10 -4.28653114e-10 -2.92628694e-10 3.65513116e-33 3.46946900e-43 1.12801162e-25] energy per atom = -7.347541722228554 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0