element(s): ['C', 'Ti'] AFLOW prototype label: AB2_cF48_227_c_e Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7654', '0.75532897'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.88032897 0.88032897 0.88032897]] spacegroup = 227 cell = [[8.7654, 0, 0], [0, 8.7654, 0], [0, 0, 8.7654]] ========================================= Step Time Energy fmax BFGS: 0 17:19:23 -271.521716 6.0512 BFGS: 1 17:19:23 -280.200978 4.7323 BFGS: 2 17:19:23 -286.593901 3.2327 BFGS: 3 17:19:23 -290.531962 1.6971 BFGS: 4 17:19:23 -292.104726 0.5407 BFGS: 5 17:19:23 -292.172157 0.5824 BFGS: 6 17:19:23 -292.191716 0.5847 BFGS: 7 17:19:23 -292.256101 0.5678 BFGS: 8 17:19:23 -292.316082 0.5391 BFGS: 9 17:19:23 -292.376780 0.5045 BFGS: 10 17:19:23 -292.437781 0.4662 BFGS: 11 17:19:23 -292.497834 0.4251 BFGS: 12 17:19:23 -292.555536 0.3818 BFGS: 13 17:19:24 -292.609526 0.3369 BFGS: 14 17:19:24 -292.658584 0.2904 BFGS: 15 17:19:24 -292.701668 0.2427 BFGS: 16 17:19:24 -292.737920 0.1939 BFGS: 17 17:19:24 -292.766640 0.1441 BFGS: 18 17:19:24 -292.787251 0.0933 BFGS: 19 17:19:24 -292.799252 0.0424 BFGS: 20 17:19:24 -292.802313 0.0027 BFGS: 21 17:19:24 -292.802318 0.0018 BFGS: 22 17:19:24 -292.802321 0.0000 BFGS: 23 17:19:24 -292.802321 0.0000 BFGS: 24 17:19:24 -292.802321 0.0000 Minimization converged after 24 steps. Maximum force component: 3.963431004800532e-09 eV/Angstrom Maximum stress component: 3.5403619415102427e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.125 0.125 0.125 ] [0.875 0.375 0.625 ] [0.375 0.625 0.875 ] [0.625 0.875 0.375 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.625 0.625 ] [0.875 0.875 0.125 ] [0.375 0.125 0.375 ] [0.375 0.375 0.125 ] [0.875 0.125 0.875 ] [0.625 0.125 0.625 ] [0.125 0.875 0.875 ] [0.125 0.375 0.375 ] [0.625 0.625 0.125 ] [0.86568721 0.86568721 0.86568721] [0.13431279 0.63431279 0.36568721] [0.63431279 0.36568721 0.13431279] [0.36568721 0.13431279 0.63431279] [0.61568721 0.11568721 0.88431279] [0.38431279 0.38431279 0.38431279] [0.11568721 0.88431279 0.61568721] [0.88431279 0.61568721 0.11568721] [0.11568721 0.61568721 0.88431279] [0.61568721 0.88431279 0.11568721] [0.88431279 0.11568721 0.61568721] [0.63431279 0.13431279 0.36568721] [0.13431279 0.36568721 0.63431279] [0.36568721 0.63431279 0.13431279] [0.86568721 0.36568721 0.36568721] [0.13431279 0.13431279 0.86568721] [0.63431279 0.86568721 0.63431279] [0.61568721 0.61568721 0.38431279] [0.38431279 0.88431279 0.88431279] [0.11568721 0.38431279 0.11568721] [0.11568721 0.11568721 0.38431279] [0.61568721 0.38431279 0.61568721] [0.63431279 0.63431279 0.86568721] [0.13431279 0.86568721 0.13431279] [0.36568721 0.86568721 0.36568721] [0.86568721 0.13431279 0.13431279] [0.88431279 0.38431279 0.88431279] [0.38431279 0.61568721 0.61568721] [0.38431279 0.11568721 0.11568721] [0.86568721 0.63431279 0.63431279] [0.36568721 0.36568721 0.86568721] [0.88431279 0.88431279 0.38431279]] cellpar = Cell([[8.635739078719626, -7.476924730590868e-33, -1.185866404100546e-32], [-2.9627084187606327e-33, 8.635739078719626, 7.345800018255534e-18], [-6.572181529825781e-33, 7.345800018255526e-18, 8.635739078719626]]) forces = [[ 1.77406170e-32 -2.12887405e-31 -3.54812341e-31] [ 2.73285904e-64 -3.63682650e-31 -1.95146788e-31] [ 7.98327767e-32 -5.58829437e-31 -1.08217764e-30] [-1.77406170e-32 -2.48368639e-31 -1.24184319e-31] [ 6.20921597e-32 -4.96737277e-31 -1.06443702e-31] [-7.09624682e-32 3.54812341e-32 7.09624682e-31] [ 7.53976225e-32 -2.66109256e-31 6.20921597e-31] [-3.54812341e-32 -2.39498330e-31 -3.19331107e-31] [ 1.59665553e-31 -5.85440363e-31 1.24184319e-31] [ 2.30628022e-31 4.43515426e-32 1.25958381e-30] [ 1.77406170e-32 -2.08452250e-31 4.43515426e-33] [ 3.37071724e-31 2.21757713e-31 5.85440363e-31] [ 8.87030852e-33 -2.48368639e-31 -1.59665553e-31] [ 2.66109256e-31 1.95146788e-31 6.20921597e-31] [-1.77406170e-32 4.43515426e-32 -1.77406170e-31] [-6.20921597e-32 -2.12887405e-31 -2.30628022e-31] [-3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 -3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [-3.96343100e-09 3.96343100e-09 3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [-3.96343100e-09 3.96343100e-09 3.96343100e-09] [-3.96343100e-09 -3.96343100e-09 -3.96343100e-09] [ 3.96343100e-09 3.96343100e-09 3.96343100e-09]] stress = [ 3.54036194e-10 3.54036194e-10 3.54036194e-10 1.42425777e-25 -1.10186954e-34 -1.73568860e-50] energy per atom = -6.1000483494319795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0