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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 17:19:56 -271.521716 6.0512 BFGS: 1 17:19:56 -280.200978 4.7323 BFGS: 2 17:19:57 -286.593901 3.2327 BFGS: 3 17:19:57 -290.531962 1.6971 BFGS: 4 17:19:57 -292.104726 0.5407 BFGS: 5 17:19:57 -292.172157 0.5824 BFGS: 6 17:19:57 -292.191716 0.5847 BFGS: 7 17:19:57 -292.256101 0.5678 BFGS: 8 17:19:57 -292.316082 0.5391 BFGS: 9 17:19:57 -292.376780 0.5045 BFGS: 10 17:19:57 -292.437781 0.4662 BFGS: 11 17:19:57 -292.497834 0.4251 BFGS: 12 17:19:58 -292.555536 0.3818 BFGS: 13 17:19:58 -292.609526 0.3369 BFGS: 14 17:19:58 -292.658584 0.2904 BFGS: 15 17:19:58 -292.701668 0.2427 BFGS: 16 17:19:58 -292.737920 0.1939 BFGS: 17 17:19:58 -292.766640 0.1441 BFGS: 18 17:19:58 -292.787251 0.0933 BFGS: 19 17:19:58 -292.799252 0.0424 BFGS: 20 17:19:58 -292.802313 0.0027 BFGS: 21 17:19:58 -292.802318 0.0018 BFGS: 22 17:19:59 -292.802321 0.0000 BFGS: 23 17:19:59 -292.802321 0.0000 BFGS: 24 17:19:59 -292.802321 0.0000 Minimization converged after 24 steps. Maximum force component: 3.963424838394671e-09 eV/Angstrom Maximum stress component: 3.540360066069601e-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([[8.63573907871962, -5.24573873837722e-34, -3.0978344956246324e-33], [-1.7645875347489634e-32, 8.63573907871962, 1.5170976343400282e-18], [1.277185858410461e-32, 1.517097634340031e-18, 8.63573907871962]]) forces = [[ 3.99163884e-32 6.65273139e-33 -3.54812341e-32] [ 4.13409864e-65 6.65273139e-33 3.71444169e-32] [ 3.99163884e-32 7.09624682e-32 -4.43515426e-33] [-2.43933484e-32 7.53976225e-32 2.66109256e-32] [ 1.77406170e-32 -1.24184319e-31 3.76988112e-32] [-5.32218511e-32 -1.77406170e-32 3.54812341e-32] [ 1.99581942e-32 8.20503539e-32 7.53976225e-32] [-1.77406170e-32 8.87030852e-33 -2.21757713e-32] [ 8.87030852e-33 -1.59665553e-31 2.66109256e-32] [-2.66109256e-32 -4.43515426e-33 1.33054628e-31] [ 2.21813679e-65 -4.43515426e-33 8.87030852e-33] [ 5.32218511e-32 -1.35826599e-32 -5.76570054e-32] [ 1.82950113e-32 -1.10878857e-32 -4.71235140e-32] [-4.43515426e-32 5.98745825e-32 -5.32218511e-32] [ 3.10460798e-32 2.66109256e-32 1.15314011e-31] [-1.69090256e-32 -5.84364753e-51 -3.32636570e-32] [-3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 -3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [-3.96342484e-09 3.96342484e-09 3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [-3.96342484e-09 3.96342484e-09 3.96342484e-09] [-3.96342484e-09 -3.96342484e-09 -3.96342484e-09] [ 3.96342484e-09 3.96342484e-09 3.96342484e-09]] stress = [ 3.54036007e-10 3.54036007e-10 3.54036007e-10 -1.43243050e-26 -6.88668461e-36 1.02861298e-51] energy per atom = -6.100048349431975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0