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 15:05:23 -53.156234 2.1138 BFGS: 1 15:05:23 -53.354453 2.0567 BFGS: 2 15:05:23 -53.659028 1.9533 BFGS: 3 15:05:23 -53.938332 1.8405 BFGS: 4 15:05:23 -54.194663 1.7196 BFGS: 5 15:05:23 -54.429733 1.5915 BFGS: 6 15:05:23 -54.644700 1.4568 BFGS: 7 15:05:23 -54.840181 1.3158 BFGS: 8 15:05:23 -55.016262 1.1688 BFGS: 9 15:05:23 -55.172530 1.0156 BFGS: 10 15:05:23 -55.308112 0.8559 BFGS: 11 15:05:23 -55.421735 0.6895 BFGS: 12 15:05:23 -55.511779 0.5159 BFGS: 13 15:05:23 -55.576320 0.3347 BFGS: 14 15:05:23 -55.613135 0.1688 BFGS: 15 15:05:23 -55.621180 0.0843 BFGS: 16 15:05:23 -55.621577 0.0785 BFGS: 17 15:05:23 -55.622183 0.0647 BFGS: 18 15:05:23 -55.622319 0.0608 BFGS: 19 15:05:23 -55.623318 0.0516 BFGS: 20 15:05:23 -55.623914 0.0430 BFGS: 21 15:05:23 -55.624194 0.0142 BFGS: 22 15:05:23 -55.624222 0.0037 BFGS: 23 15:05:24 -55.624224 0.0028 BFGS: 24 15:05:24 -55.624224 0.0020 BFGS: 25 15:05:24 -55.624225 0.0006 BFGS: 26 15:05:24 -55.624225 0.0002 BFGS: 27 15:05:24 -55.624225 0.0000 BFGS: 28 15:05:24 -55.624225 0.0000 BFGS: 29 15:05:24 -55.624225 0.0000 BFGS: 30 15:05:24 -55.624225 0.0000 Minimization converged after 30 steps. Maximum force component: 2.410352216119977e-09 eV/Angstrom Maximum stress component: 1.744993926534597e-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] [0.00000000e+00 2.43289322e-52 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, 2.997658689132077e-17, 1.0745386668536872e-37], [-2.378528287276498, 4.119731840802675, -9.41118743497615e-37], [-2.7303544113773488e-36, 3.217022892313308e-36, 7.699128325976788]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.29768991e-25 -2.41035222e-09 3.79596334e-31] [ 2.08742625e-09 1.20517611e-09 2.53064223e-31] [-2.08742625e-09 1.20517611e-09 2.53064223e-31] [ 3.29768991e-25 2.41035222e-09 -2.53064223e-31] [-2.08742625e-09 -1.20517611e-09 -2.53064223e-31] [ 2.08742625e-09 -1.20517611e-09 -2.53064223e-31] [ 5.86352493e-32 -2.36971539e-31 7.62093044e-10] [-3.90901662e-32 6.77061539e-32 7.62093044e-10] [-1.83235154e-32 3.17372597e-32 -7.62093044e-10] [-9.77254155e-33 1.52338846e-31 -7.62093044e-10]] stress = [-3.63322169e-12 -3.63322169e-12 1.74499393e-10 1.03628374e-33 4.38956803e-46 1.08620870e-27] 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