element(s): ['C'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3798', '0.57333668', '0.81976373'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.81976373 0.81976373 0. ]] spacegroup = 139 cell = [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]] ========================================= Step Time Energy fmax BFGS: 0 16:28:20 -55.521875 7.394793 BFGS: 1 16:28:20 -57.196283 2.095372 BFGS: 2 16:28:20 -57.303064 1.893010 BFGS: 3 16:28:20 -57.430410 1.525100 BFGS: 4 16:28:20 -57.528920 1.135485 BFGS: 5 16:28:20 -57.597728 0.726844 BFGS: 6 16:28:20 -57.635145 0.296645 BFGS: 7 16:28:20 -57.642016 0.010175 BFGS: 8 16:28:20 -57.642022 0.006611 BFGS: 9 16:28:20 -57.642025 0.007394 BFGS: 10 16:28:20 -57.642031 0.006103 BFGS: 11 16:28:20 -57.642033 0.003264 BFGS: 12 16:28:20 -57.642034 0.001390 BFGS: 13 16:28:20 -57.642034 0.000281 BFGS: 14 16:28:20 -57.642034 0.000026 BFGS: 15 16:28:20 -57.642034 0.000003 BFGS: 16 16:28:20 -57.642034 0.000000 BFGS: 17 16:28:20 -57.642034 0.000000 BFGS: 18 16:28:20 -57.642034 0.000000 Minimization converged after 18 steps. Maximum force component: 4.2096075683908065e-10 eV/Angstrom Maximum stress component: 4.1753768067875545e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[8.10542522e-01 8.10542522e-01 1.58909966e-34] [1.89457478e-01 1.89457478e-01 9.93187288e-36] [1.89457478e-01 8.10542522e-01 1.58909966e-34] [8.10542522e-01 1.89457478e-01 9.93187288e-36] [3.10542522e-01 3.10542522e-01 5.00000000e-01] [6.89457478e-01 6.89457478e-01 5.00000000e-01] [6.89457478e-01 3.10542522e-01 5.00000000e-01] [3.10542522e-01 6.89457478e-01 5.00000000e-01]] cellpar = Cell([[4.460634050819555, -2.2251066353248532e-35, -1.0921308665766011e-32], [-5.7019482570495536e-36, 4.460634050819557, -8.141170847263849e-19], [1.4926438358487245e-32, -4.723865460858617e-19, 2.423925939708093]]) forces = [[-4.20960757e-10 -4.20960757e-10 7.68376554e-29] [ 4.20960757e-10 4.20960757e-10 -7.68251450e-29] [ 4.20960757e-10 -4.20960757e-10 7.68376554e-29] [-4.20960757e-10 4.20960757e-10 -7.68324995e-29] [-4.20960757e-10 -4.20960757e-10 7.68350003e-29] [ 4.20960757e-10 4.20960757e-10 -7.68451247e-29] [ 4.20960757e-10 -4.20960757e-10 7.68348544e-29] [-4.20960757e-10 4.20960757e-10 -7.68376554e-29]] stress = [ 2.81321578e-10 2.81321578e-10 4.17537681e-10 -4.09067350e-27 7.12499443e-35 -1.22088386e-50] energy per atom = -7.205254288884433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0