element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 14:55:18 -309.381908 2.248544 BFGS: 1 14:55:18 -308.108541 9.426773 BFGS: 2 14:55:18 -309.449181 1.703648 BFGS: 3 14:55:18 -308.886036 5.851383 BFGS: 4 14:55:18 -309.499533 0.898059 BFGS: 5 14:55:18 -309.433319 2.167232 BFGS: 6 14:55:18 -309.513364 0.304861 BFGS: 7 14:55:18 -309.471161 1.241266 BFGS: 8 14:55:18 -309.516622 0.215467 BFGS: 9 14:55:18 -309.517429 0.211027 BFGS: 10 14:55:18 -309.526288 0.154464 BFGS: 11 14:55:18 -309.530803 0.103287 BFGS: 12 14:55:18 -309.532860 0.077288 BFGS: 13 14:55:18 -309.535053 0.057490 BFGS: 14 14:55:19 -309.537285 0.091522 BFGS: 15 14:55:19 -309.539001 0.077294 BFGS: 16 14:55:19 -309.539768 0.034290 BFGS: 17 14:55:19 -309.539916 0.009017 BFGS: 18 14:55:19 -309.539929 0.008582 BFGS: 19 14:55:19 -309.539932 0.008379 BFGS: 20 14:55:19 -309.539940 0.007724 BFGS: 21 14:55:19 -309.539954 0.006242 BFGS: 22 14:55:19 -309.539976 0.006296 BFGS: 23 14:55:19 -309.539993 0.004213 BFGS: 24 14:55:19 -309.539999 0.001234 BFGS: 25 14:55:19 -309.540000 0.000124 BFGS: 26 14:55:19 -309.540000 0.000012 BFGS: 27 14:55:19 -309.540000 0.000005 BFGS: 28 14:55:19 -309.540000 0.000001 BFGS: 29 14:55:19 -309.540000 0.000000 BFGS: 30 14:55:19 -309.540000 0.000000 Minimization converged after 30 steps. Maximum force component: 2.794690405020598e-09 eV/Angstrom Maximum stress component: 3.6503678865795383e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.80932791e-31 1.44458028e-30 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [7.94432308e-31 1.35429401e-30 6.72619048e-01] [0.00000000e+00 6.77147006e-31 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [7.61385241e-31 1.44458028e-30 7.08333333e-01] [0.00000000e+00 4.96574471e-31 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [1.40829208e-30 2.34744295e-30 7.67857143e-01] [0.00000000e+00 4.28859771e-31 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [1.07879063e-30 1.80572535e-30 8.03571429e-01] [0.00000000e+00 3.61145070e-31 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [9.02862675e-31 1.80572535e-30 9.10714286e-01] [0.00000000e+00 1.01572051e-31 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [7.79529340e-31 1.71543908e-30 9.46428571e-01] [0.00000000e+00 1.07214943e-31 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.5222498870699375, 1.4707492268148935e-20, 3.1641488128669705e-17], [-1.2611249435349687, 2.184332476894997, 7.302901205411966e-17], [5.437099698412465e-16, 1.7626940852403017e-15, 43.24757658754025]]) forces = [[-2.34777166e-28 -7.55089960e-28 -1.85448693e-11] [ 2.34031027e-28 7.53558285e-28 1.85448693e-11] [-2.34915340e-28 -7.54324123e-28 -1.85448693e-11] [ 2.34694261e-28 7.55089960e-28 1.85448693e-11] [-2.36158905e-28 -7.54324123e-28 -1.85448693e-11] [ 2.34473183e-28 7.54324123e-28 1.85448693e-11] [ 3.51357559e-26 1.13906213e-25 2.79469041e-09] [-3.51356039e-26 -1.13906213e-25 -2.79469041e-09] [ 3.51358249e-26 1.13905065e-25 2.79469041e-09] [-3.51366264e-26 -1.13906213e-25 -2.79469041e-09] [ 3.51351617e-26 1.13905065e-25 2.79469041e-09] [-3.51356039e-26 -1.13907362e-25 -2.79469041e-09] [-2.80232206e-26 -9.08404457e-26 -2.22880159e-09] [ 2.80218941e-26 9.08396799e-26 2.22880159e-09] [-2.80229995e-26 -9.08412116e-26 -2.22880159e-09] [ 2.80223362e-26 9.08412116e-26 2.22880159e-09] [-2.80221152e-26 -9.08404457e-26 -2.22880159e-09] [ 2.80207542e-26 9.08419774e-26 2.22880159e-09] [-1.03572229e-26 -3.35872725e-26 -8.24023812e-10] [ 1.03596271e-26 3.35857409e-26 8.24023812e-10] [-1.03570018e-26 -3.35872725e-26 -8.24023812e-10] [ 1.03598758e-26 3.35857409e-26 8.24023812e-10] [-1.03565597e-26 -3.35872725e-26 -8.24023812e-10] [ 1.03585494e-26 3.35868896e-26 8.24023812e-10] [-1.72221900e-26 -5.58419395e-26 -1.37002173e-09] [ 1.72225769e-26 5.58404078e-26 1.37002173e-09] [-1.72199792e-26 -5.58427053e-26 -1.37002173e-09] [ 1.72222384e-26 5.58419395e-26 1.37002173e-09] [-1.72202003e-26 -5.58430882e-26 -1.37002173e-09] [ 1.72217479e-26 5.58411736e-26 1.37002173e-09] [ 1.08565851e-26 3.51855445e-26 8.63321858e-10] [-1.08534900e-26 -3.51859275e-26 -8.63321858e-10] [ 1.08552863e-26 3.51889908e-26 8.63321858e-10] [-1.08563640e-26 -3.51859275e-26 -8.63321858e-10] [ 1.08563640e-26 3.51859275e-26 8.63321858e-10] [-1.08537111e-26 -3.51859275e-26 -8.63321858e-10] [-3.41663656e-26 -1.10785796e-25 -2.71807480e-09] [ 3.41684106e-26 1.10786178e-25 2.71807480e-09] [-3.41699581e-26 -1.10786178e-25 -2.71807480e-09] [ 3.41697370e-26 1.10784647e-25 2.71807480e-09] [-3.41696265e-26 -1.10785413e-25 -2.71807480e-09] [ 3.41687422e-26 1.10785413e-25 2.71807480e-09]] stress = [-1.12637706e-10 -1.12637706e-10 -3.65036789e-10 5.35559470e-25 -8.87951205e-25 2.11489743e-26] energy per atom = -7.369999999995967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0