element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 12:50:10 -14.663181 1.548715 BFGS: 1 12:50:11 -14.715697 0.834932 BFGS: 2 12:50:11 -14.738910 0.074618 BFGS: 3 12:50:11 -14.739115 0.015723 BFGS: 4 12:50:11 -14.739119 0.015678 BFGS: 5 12:50:11 -14.739134 0.015451 BFGS: 6 12:50:11 -14.739167 0.024670 BFGS: 7 12:50:11 -14.739247 0.044108 BFGS: 8 12:50:11 -14.739407 0.062720 BFGS: 9 12:50:12 -14.739657 0.065475 BFGS: 10 12:50:12 -14.739884 0.039728 BFGS: 11 12:50:12 -14.739950 0.010759 BFGS: 12 12:50:12 -14.739954 0.002091 BFGS: 13 12:50:12 -14.739954 0.000198 BFGS: 14 12:50:12 -14.739954 0.000116 BFGS: 15 12:50:12 -14.739954 0.000017 BFGS: 16 12:50:12 -14.739954 0.000000 BFGS: 17 12:50:13 -14.739954 0.000000 Minimization converged after 17 steps. Maximum force component: 1.728621969373934e-30 eV/Angstrom Maximum stress component: 1.6496496967143818e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.530282215127724, -1.50739846271645e-17, 1.0656231006579854e-36], [-1.265141107563862, 2.191288677044571, -2.1767324136328458e-36], [5.493053276851919e-35, 6.371805517410222e-36, 4.24026151468018]]) forces = [[-9.98020359e-31 5.76207323e-31 1.18054389e-52] [-3.32673453e-31 1.72862197e-30 -1.18054389e-52]] stress = [-1.64964970e-10 -1.64964970e-10 -5.60152057e-11 1.64041705e-44 7.77188834e-45 -4.40225287e-26] energy per atom = -7.369977012116455 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 12:50:26 -14.623242 1.649971 BFGS: 1 12:50:26 -14.683264 0.884464 BFGS: 2 12:50:26 -14.710347 0.176601 BFGS: 3 12:50:27 -14.711100 0.172988 BFGS: 4 12:50:27 -14.712045 0.166412 BFGS: 5 12:50:27 -14.714559 0.197404 BFGS: 6 12:50:27 -14.719211 0.299449 BFGS: 7 12:50:27 -14.723864 0.316139 BFGS: 8 12:50:27 -14.728433 0.283313 BFGS: 9 12:50:27 -14.732425 0.223370 BFGS: 10 12:50:28 -14.735478 0.153931 BFGS: 11 12:50:28 -14.737536 0.087802 BFGS: 12 12:50:28 -14.738772 0.033115 BFGS: 13 12:50:28 -14.739441 0.009567 BFGS: 14 12:50:28 -14.739772 0.025303 BFGS: 15 12:50:28 -14.739908 0.024412 BFGS: 16 12:50:28 -14.739947 0.012741 BFGS: 17 12:50:28 -14.739953 0.003605 BFGS: 18 12:50:29 -14.739954 0.000768 BFGS: 19 12:50:29 -14.739954 0.000026 BFGS: 20 12:50:29 -14.739954 0.000021 BFGS: 21 12:50:29 -14.739954 0.000002 BFGS: 22 12:50:29 -14.739954 0.000000 BFGS: 23 12:50:29 -14.739954 0.000000 Minimization converged after 23 steps. Maximum force component: 9.980203593976945e-31 eV/Angstrom Maximum stress component: 8.999378213129087e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 7.89932203e-36] [6.66666663e-01 3.33333337e-01 3.33496084e-36]] cellpar = Cell([[2.530282215260961, 3.972051401297109e-18, -7.099405307275156e-37], [-1.2651411076304806, 2.191288677159959, 8.417950568947972e-37], [2.0510843695204257e-36, -2.7199191280944564e-36, 4.240261528880413]]) forces = [[-9.98020359e-31 5.76207323e-31 7.08326336e-52] [-9.98020359e-31 5.76207323e-31 -4.72217557e-52]] stress = [ 8.99937821e-11 8.99937821e-11 -7.29619533e-12 1.30438658e-46 -2.09519361e-47 -4.57235835e-27] energy per atom = -7.369977012116452 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0