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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 17:29:38 -53.156234 2.113829 BFGS: 1 17:29:38 -53.354453 2.056674 BFGS: 2 17:29:38 -53.659028 1.953304 BFGS: 3 17:29:38 -53.938332 1.840519 BFGS: 4 17:29:39 -54.194663 1.719596 BFGS: 5 17:29:39 -54.429733 1.591465 BFGS: 6 17:29:39 -54.644700 1.456752 BFGS: 7 17:29:39 -54.840181 1.315815 BFGS: 8 17:29:40 -55.016262 1.168774 BFGS: 9 17:29:40 -55.172530 1.015551 BFGS: 10 17:29:40 -55.308112 0.855907 BFGS: 11 17:29:40 -55.421735 0.689488 BFGS: 12 17:29:41 -55.511779 0.515879 BFGS: 13 17:29:41 -55.576320 0.334693 BFGS: 14 17:29:41 -55.613135 0.168761 BFGS: 15 17:29:41 -55.621180 0.084252 BFGS: 16 17:29:42 -55.621577 0.078498 BFGS: 17 17:29:42 -55.622183 0.064736 BFGS: 18 17:29:42 -55.622319 0.060813 BFGS: 19 17:29:42 -55.623318 0.051553 BFGS: 20 17:29:42 -55.623914 0.042993 BFGS: 21 17:29:43 -55.624194 0.014225 BFGS: 22 17:29:43 -55.624222 0.003662 BFGS: 23 17:29:43 -55.624224 0.002753 BFGS: 24 17:29:43 -55.624224 0.002018 BFGS: 25 17:29:43 -55.624225 0.000571 BFGS: 26 17:29:43 -55.624225 0.000201 BFGS: 27 17:29:43 -55.624225 0.000028 BFGS: 28 17:29:43 -55.624225 0.000004 BFGS: 29 17:29:43 -55.624225 0.000000 BFGS: 30 17:29:43 -55.624225 0.000000 Minimization converged after 30 steps. Maximum force component: 2.4103493810459486e-09 eV/Angstrom Maximum stress component: 1.7449942063695605e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.71621572e-54 4.05482203e-53 5.00000000e-01] [8.28667047e-01 6.57334095e-01 2.50000000e-01] [3.42665905e-01 1.71332953e-01 2.50000000e-01] [8.28667047e-01 1.71332953e-01 2.50000000e-01] [1.71332953e-01 3.42665905e-01 7.50000000e-01] [6.57334095e-01 8.28667047e-01 7.50000000e-01] [1.71332953e-01 8.28667047e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.25964042e-02] [6.66666667e-01 3.33333333e-01 5.62596404e-01] [6.66666667e-01 3.33333333e-01 9.37403596e-01] [3.33333333e-01 6.66666667e-01 4.37403596e-01]] cellpar = Cell([[4.757056574552996, 5.675089113582875e-17, -3.845515794058036e-38], [-2.378528287276498, 4.119731840802676, 2.3396863369996233e-37], [-5.10233109608546e-37, 1.888555250011491e-36, 7.699128325976787]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.83709227e-25 -2.41034938e-09 -1.25639481e-46] [ 2.08742380e-09 1.20517469e-09 -6.32660556e-32] [-2.08742380e-09 1.20517469e-09 1.89798167e-31] [ 7.69140734e-26 2.41034938e-09 1.25639481e-46] [-2.08742380e-09 -1.20517469e-09 6.32660556e-32] [ 2.08742380e-09 -1.20517469e-09 -1.89798167e-31] [-1.95450831e-31 6.77061539e-32 7.62095421e-10] [-1.75905748e-31 -2.36971539e-31 7.62095421e-10] [-2.44313539e-31 1.52338846e-31 -7.62095421e-10] [-2.18576392e-31 2.43173108e-31 -7.62095421e-10]] stress = [-3.63297325e-12 -3.63297325e-12 1.74499421e-10 6.47677340e-34 -2.24362012e-34 1.02416281e-28] energy per atom = -4.63535210405848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0