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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 14:43:31 -14.776153 0.3259 BFGS: 1 14:43:31 -14.778799 0.1914 BFGS: 2 14:43:31 -14.780610 0.1217 BFGS: 3 14:43:31 -14.780856 0.1207 BFGS: 4 14:43:31 -14.785788 0.1315 BFGS: 5 14:43:31 -14.789351 0.1608 BFGS: 6 14:43:31 -14.791252 0.1211 BFGS: 7 14:43:31 -14.791648 0.0510 BFGS: 8 14:43:31 -14.791738 0.0006 BFGS: 9 14:43:31 -14.791738 0.0000 BFGS: 10 14:43:31 -14.791738 0.0000 BFGS: 11 14:43:31 -14.791738 0.0000 Minimization converged after 11 steps. Maximum force component: 2.4213796758737944e-30 eV/Angstrom Maximum stress component: 2.26203593394379e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 9.39709827e-36]] cellpar = Cell([[2.455570719601481, 4.74765329647184e-19, 2.1831279527226374e-36], [-1.2277853598007404, 2.1265866239641174, -3.59836487527771e-36], [9.031504446893703e-37, 1.2542123747354795e-35, 3.6683584739665913]]) forces = [[ 2.42137968e-30 -8.38790525e-31 -2.89930839e-54] [-2.42137968e-30 8.38790525e-31 -3.14148898e-66]] stress = [-2.26203593e-13 -2.26203593e-13 1.96574461e-13 3.05383683e-47 -5.21896557e-47 3.00904416e-29] energy per atom = -7.395869086695932 =============================================== ==== 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 14:43:32 -14.760764 0.3238 BFGS: 1 14:43:32 -14.762654 0.3153 BFGS: 2 14:43:32 -14.772470 0.2867 BFGS: 3 14:43:32 -14.776420 0.3287 BFGS: 4 14:43:32 -14.784546 0.2786 BFGS: 5 14:43:32 -14.790104 0.1429 BFGS: 6 14:43:32 -14.791702 0.0170 BFGS: 7 14:43:32 -14.791737 0.0012 BFGS: 8 14:43:32 -14.791738 0.0013 BFGS: 9 14:43:32 -14.791738 0.0004 BFGS: 10 14:43:32 -14.791738 0.0000 BFGS: 11 14:43:32 -14.791738 0.0000 BFGS: 12 14:43:32 -14.791738 0.0000 BFGS: 13 14:43:32 -14.791738 0.0000 Minimization converged after 13 steps. Maximum force component: 2.7959684152577997e-31 eV/Angstrom Maximum stress component: 2.062540022416964e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 1.13702114e-35]] cellpar = Cell([[2.455570719518708, -1.7627494842238534e-17, -2.763116403405936e-36], [-1.227785359759354, 2.126586623892433, -6.382265664684665e-36], [1.2315739591450817e-36, -2.666133789865155e-35, 3.6683584740978996]]) forces = [[ 1.61425312e-31 -2.79596842e-31 8.39119978e-67] [-1.61425312e-31 2.79596842e-31 -8.39119978e-67]] stress = [-2.06254002e-10 -2.06254002e-10 4.19163708e-12 -1.63485089e-45 2.16138639e-47 1.41788584e-25] energy per atom = -7.395869086695938 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0