element(s): ['Fe', 'Ti'] AFLOW prototype label: A2B_hP12_194_ah_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0668', '1.599629', '0.060950014', '0.8319995'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.8319995 0.663999 0.25 ] [0.33333333 0.66666667 0.06095001]] spacegroup = 194 cell = [[5.0668, 0, 0], [-2.5334, 4.387977515895, 0], [0, 0, 8.105]] ========================================= Step Time Energy fmax BFGS: 0 17:29:59 -53.156234 2.113829 BFGS: 1 17:29:59 -53.354453 2.056675 BFGS: 2 17:29:59 -53.659028 1.953304 BFGS: 3 17:29:59 -53.938332 1.840519 BFGS: 4 17:29:59 -54.194663 1.719596 BFGS: 5 17:29:59 -54.429733 1.591465 BFGS: 6 17:29:59 -54.644700 1.456752 BFGS: 7 17:29:59 -54.840181 1.315815 BFGS: 8 17:30:00 -55.016263 1.168774 BFGS: 9 17:30:00 -55.172530 1.015551 BFGS: 10 17:30:00 -55.308112 0.855907 BFGS: 11 17:30:00 -55.421735 0.689488 BFGS: 12 17:30:00 -55.511779 0.515879 BFGS: 13 17:30:00 -55.576320 0.334693 BFGS: 14 17:30:00 -55.613135 0.168761 BFGS: 15 17:30:00 -55.621180 0.084252 BFGS: 16 17:30:00 -55.621577 0.078498 BFGS: 17 17:30:00 -55.622183 0.064736 BFGS: 18 17:30:00 -55.622319 0.060813 BFGS: 19 17:30:00 -55.623318 0.051553 BFGS: 20 17:30:00 -55.623914 0.042993 BFGS: 21 17:30:00 -55.624194 0.014225 BFGS: 22 17:30:00 -55.624222 0.003662 BFGS: 23 17:30:01 -55.624224 0.002753 BFGS: 24 17:30:01 -55.624224 0.002018 BFGS: 25 17:30:01 -55.624225 0.000571 BFGS: 26 17:30:01 -55.624225 0.000201 BFGS: 27 17:30:01 -55.624225 0.000028 BFGS: 28 17:30:01 -55.624225 0.000004 BFGS: 29 17:30:01 -55.624225 0.000000 BFGS: 30 17:30:01 -55.624225 0.000000 Minimization converged after 30 steps. Maximum force component: 2.4103627499219075e-09 eV/Angstrom Maximum stress component: 1.7449936016750344e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.82866705 0.65733409 0.25 ] [0.34266591 0.17133295 0.25 ] [0.82866705 0.17133295 0.25 ] [0.17133295 0.34266591 0.75 ] [0.65733409 0.82866705 0.75 ] [0.17133295 0.82866705 0.75 ] [0.33333333 0.66666667 0.0625964 ] [0.66666667 0.33333333 0.5625964 ] [0.66666667 0.33333333 0.9374036 ] [0.33333333 0.66666667 0.4374036 ]] cellpar = Cell([[4.757056574552992, 1.7797373087377685e-17, -1.1315551546120752e-37], [-2.378528287276496, 4.119731840802673, 7.95389477809268e-38], [-2.865354737998188e-37, -4.2307860743498246e-36, 7.6991283259767505]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.08628815e-25 -2.41036275e-09 1.11209863e-31] [ 2.08743537e-09 1.20518137e-09 -1.28509176e-31] [-2.08743537e-09 1.20518137e-09 -2.76788993e-32] [-2.08628815e-25 2.41036275e-09 1.26532111e-31] [-2.08743537e-09 -1.20518137e-09 -1.26532111e-31] [ 2.08743537e-09 -1.20518137e-09 2.53064223e-31] [-2.83621572e-47 -4.18776141e-46 7.62083260e-10] [-2.83621572e-47 -4.18776141e-46 7.62083260e-10] [ 2.83621572e-47 4.18776141e-46 -7.62083260e-10] [ 2.83621572e-47 4.18776141e-46 -7.62083260e-10]] stress = [-3.63300401e-12 -3.63300401e-12 1.74499360e-10 2.59070936e-34 4.48724024e-34 7.22492095e-28] energy per atom = -4.635352104058479 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0