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 14:34:43 -117.847895 2.1116 BFGS: 1 14:34:43 -117.769817 4.1281 BFGS: 2 14:34:43 -117.908108 0.4279 BFGS: 3 14:34:43 -117.910379 0.3345 BFGS: 4 14:34:43 -117.913195 0.1801 BFGS: 5 14:34:43 -117.914067 0.1129 BFGS: 6 14:34:43 -117.915585 0.1417 BFGS: 7 14:34:43 -117.916818 0.1224 BFGS: 8 14:34:43 -117.917909 0.0943 BFGS: 9 14:34:44 -117.919260 0.0867 BFGS: 10 14:34:44 -117.919872 0.0430 BFGS: 11 14:34:44 -117.919977 0.0081 BFGS: 12 14:34:44 -117.919984 0.0066 BFGS: 13 14:34:44 -117.919986 0.0059 BFGS: 14 14:34:44 -117.919991 0.0040 BFGS: 15 14:34:44 -117.919996 0.0043 BFGS: 16 14:34:44 -117.919999 0.0024 BFGS: 17 14:34:44 -117.920000 0.0005 BFGS: 18 14:34:44 -117.920000 0.0001 BFGS: 19 14:34:44 -117.920000 0.0000 BFGS: 20 14:34:44 -117.920000 0.0000 BFGS: 21 14:34:44 -117.920000 0.0000 Minimization converged after 21 steps. Maximum force component: 4.060924758790553e-09 eV/Angstrom Maximum stress component: 3.6731963879985e-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 = [[8.71464905e-35 1.32251946e-34 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [3.69115328e-35 3.24929004e-35 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([[2.522249882675817, 2.707020414434932e-19, 3.2543863370575274e-38], [-1.2611249413379084, 2.1843324730895772, 5.073100967175742e-38], [3.4305324659639216e-37, 2.3814890575473266e-37, 16.47526724291934]]) forces = [[-2.10887932e-30 4.93606235e-31 -2.42453566e-09] [ 1.07775651e-30 -7.17972705e-31 -2.42453566e-09] [ 1.74099128e-30 -4.30783623e-31 2.42453566e-09] [-1.82389563e-30 8.61567246e-31 2.42453566e-09] [-4.14521735e-32 -5.02580894e-31 2.12730601e-09] [-1.09848260e-30 4.66682258e-31 2.12730601e-09] [-9.94852163e-31 5.74378164e-31 -2.12730601e-09] [ 6.63234775e-31 -3.06788866e-47 -2.12730601e-09] [-2.65293910e-30 5.74378164e-31 -4.00612489e-09] [ 2.15551302e-30 -2.87189082e-31 -4.00612489e-09] [ 6.63234775e-31 -1.14875633e-30 4.00612489e-09] [-2.15551302e-30 2.87189082e-31 4.00612489e-09] [-1.07775651e-30 1.86672903e-30 4.06092476e-09] [-2.48713041e-30 8.61567246e-31 4.06092476e-09] [-1.98970433e-30 1.14875633e-30 -4.06092476e-09] [-1.49227824e-30 -8.61567246e-31 -4.06092476e-09]] stress = [-3.03609314e-10 -3.03609314e-10 -3.67319639e-10 -6.39346102e-33 1.42377420e-32 4.00167196e-26] energy per atom = -7.369999999987209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0