element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] 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. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:44:10 -87.965239 1.548615 BFGS: 1 17:44:10 -88.031026 1.425466 BFGS: 2 17:44:10 -88.159798 1.153546 BFGS: 3 17:44:10 -88.261928 0.890202 BFGS: 4 17:44:10 -88.337991 0.635357 BFGS: 5 17:44:10 -88.389176 0.388627 BFGS: 6 17:44:10 -88.416018 0.149952 BFGS: 7 17:44:10 -88.420903 0.061791 BFGS: 8 17:44:10 -88.421015 0.012429 BFGS: 9 17:44:10 -88.421020 0.002332 BFGS: 10 17:44:10 -88.421020 0.002331 BFGS: 11 17:44:10 -88.421035 0.013341 BFGS: 12 17:44:10 -88.421059 0.024678 BFGS: 13 17:44:10 -88.421123 0.041971 BFGS: 14 17:44:10 -88.421231 0.052963 BFGS: 15 17:44:11 -88.421343 0.046152 BFGS: 16 17:44:11 -88.421429 0.021345 BFGS: 17 17:44:11 -88.421443 0.004261 BFGS: 18 17:44:11 -88.421444 0.000781 BFGS: 19 17:44:11 -88.421444 0.000093 BFGS: 20 17:44:12 -88.421444 0.000018 BFGS: 21 17:44:12 -88.421444 0.000001 BFGS: 22 17:44:12 -88.421444 0.000000 Minimization converged after 22 steps. Maximum force component: 5.9093310203415564e-09 eV/Angstrom Maximum stress component: 2.343896777614108e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.60690821e-35 4.44579769e-35 2.50000000e-01] [0.00000000e+00 4.42863245e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.71195560e-01] [6.66666667e-01 3.33333333e-01 3.71195560e-01] [6.66666667e-01 3.33333333e-01 1.28804440e-01] [3.33333333e-01 6.66666667e-01 6.28804440e-01] [3.33333333e-01 6.66666667e-01 1.28805890e-01] [6.66666667e-01 3.33333333e-01 6.28805890e-01] [6.66666667e-01 3.33333333e-01 8.71194110e-01] [3.33333333e-01 6.66666667e-01 3.71194110e-01]] cellpar = Cell([[2.5304045579321794, 3.925497647294373e-18, -3.62051375894104e-23], [-1.2652022789660897, 2.1913946290212, -7.241027517856213e-23], [-5.004875979369307e-22, -1.444783246974781e-21, 34.97444708956083]]) forces = [[-7.65185938e-30 4.03364629e-30 -6.31484390e-34] [ 5.11510165e-30 -2.08885254e-30 1.30903747e-53] [ 1.99613723e-30 -1.15247037e-30 1.90405451e-53] [-2.74468869e-30 1.58464675e-30 -2.80659729e-34] [-1.35575847e-29 7.15351727e-30 -5.77818709e-09] [ 5.90475332e-30 -9.84542065e-30 -5.77818709e-09] [ 1.35575847e-29 -2.54363580e-30 5.77818709e-09] [-1.38893022e-29 5.23553918e-30 5.77818709e-09] [-1.03119850e-29 2.11687693e-30 -5.90933102e-09] [ 6.40566431e-30 -1.48459297e-30 -5.90933102e-09] [ 1.03119850e-29 -6.72675839e-30 5.90933102e-09] [-9.06718061e-30 6.09447444e-30 5.90933102e-09]] stress = [ 2.34389678e-11 2.34389678e-11 -1.14590910e-11 -2.27926685e-29 -7.89561487e-30 -1.06317002e-26] energy per atom = -7.368453637219575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0