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_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 16:49:19 -117.847895 2.111614 BFGS: 1 16:49:19 -117.769817 4.128089 BFGS: 2 16:49:19 -117.908108 0.427922 BFGS: 3 16:49:19 -117.910379 0.334459 BFGS: 4 16:49:19 -117.913195 0.180051 BFGS: 5 16:49:19 -117.914067 0.112940 BFGS: 6 16:49:19 -117.915585 0.141653 BFGS: 7 16:49:19 -117.916818 0.122353 BFGS: 8 16:49:19 -117.917909 0.094331 BFGS: 9 16:49:19 -117.919260 0.086694 BFGS: 10 16:49:19 -117.919872 0.043026 BFGS: 11 16:49:19 -117.919977 0.008136 BFGS: 12 16:49:19 -117.919984 0.006559 BFGS: 13 16:49:19 -117.919986 0.005912 BFGS: 14 16:49:19 -117.919991 0.004030 BFGS: 15 16:49:19 -117.919996 0.004326 BFGS: 16 16:49:19 -117.919999 0.002355 BFGS: 17 16:49:19 -117.920000 0.000550 BFGS: 18 16:49:19 -117.920000 0.000055 BFGS: 19 16:49:19 -117.920000 0.000003 BFGS: 20 16:49:19 -117.920000 0.000000 BFGS: 21 16:49:19 -117.920000 0.000000 Minimization converged after 21 steps. Maximum force component: 4.060730321442386e-09 eV/Angstrom Maximum stress component: 3.6730196397319287e-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 = [[3.38866093e-35 1.35276900e-34 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [1.02013088e-34 0.00000000e+00 9.53125000e-01] [0.00000000e+00 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([[2.522249882675815, -1.4118897356101478e-19, 3.2673700848260025e-36], [-1.2611249413379075, 2.184332473089576, 6.807387218858567e-36], [2.115580240786724e-35, 5.492109642968692e-35, 16.47526724291934]]) forces = [[-6.63234775e-31 -8.08226303e-45 -2.42453381e-09] [ 3.93795648e-31 -1.75903313e-30 -2.42453381e-09] [ 4.97426081e-31 2.87189082e-31 2.42453381e-09] [-6.63234775e-31 1.14875633e-30 2.42453381e-09] [-1.65808694e-30 7.09197890e-45 2.12742873e-09] [ 1.40937390e-30 -7.17972705e-31 2.12742873e-09] [ 8.29043469e-31 -2.87189082e-31 -2.12742873e-09] [-6.63234775e-31 1.14875633e-30 -2.12742873e-09] [-5.14252910e-45 2.87189082e-31 -4.00627394e-09] [-1.65808694e-31 5.74378164e-31 -4.00627394e-09] [-7.46139122e-31 -1.43594541e-31 4.00627394e-09] [ 5.14443490e-45 1.33551070e-44 4.00627394e-09] [-8.29043469e-31 2.87189082e-31 4.06073032e-09] [ 5.21817366e-45 5.74378164e-31 4.06073032e-09] [-4.97426081e-31 -2.87189082e-31 -4.06073032e-09] [-9.94852163e-31 5.74378164e-31 -4.06073032e-09]] stress = [-3.03623288e-10 -3.03623288e-10 -3.67301964e-10 -3.65340629e-33 1.89836560e-32 4.80659957e-26] energy per atom = -7.369999999987207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0