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_SaLee_2008_FeTi__MO_260546967793_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 16:29:34 -47.793658 2.049647 BFGS: 1 16:29:34 -47.981725 1.996808 BFGS: 2 16:29:34 -48.279575 1.897671 BFGS: 3 16:29:34 -48.552472 1.788768 BFGS: 4 16:29:34 -48.802831 1.671391 BFGS: 5 16:29:34 -49.032440 1.546472 BFGS: 6 16:29:34 -49.242509 1.414625 BFGS: 7 16:29:34 -49.433678 1.276185 BFGS: 8 16:29:34 -49.606030 1.131245 BFGS: 9 16:29:34 -49.759118 0.979685 BFGS: 10 16:29:34 -49.892006 0.821221 BFGS: 11 16:29:34 -50.003317 0.655441 BFGS: 12 16:29:34 -50.091280 0.481869 BFGS: 13 16:29:34 -50.153752 0.300051 BFGS: 14 16:29:34 -50.188167 0.173697 BFGS: 15 16:29:34 -50.194279 0.071574 BFGS: 16 16:29:34 -50.194712 0.053651 BFGS: 17 16:29:34 -50.195189 0.042617 BFGS: 18 16:29:34 -50.195241 0.040940 BFGS: 19 16:29:34 -50.195650 0.025041 BFGS: 20 16:29:34 -50.195798 0.029674 BFGS: 21 16:29:34 -50.195930 0.030689 BFGS: 22 16:29:34 -50.196030 0.023482 BFGS: 23 16:29:34 -50.196119 0.012223 BFGS: 24 16:29:34 -50.196148 0.005147 BFGS: 25 16:29:34 -50.196152 0.000754 BFGS: 26 16:29:34 -50.196152 0.000087 BFGS: 27 16:29:34 -50.196152 0.000006 BFGS: 28 16:29:34 -50.196152 0.000000 BFGS: 29 16:29:34 -50.196152 0.000000 BFGS: 30 16:29:34 -50.196152 0.000000 Minimization converged after 30 steps. Maximum force component: 3.0439604456943537e-09 eV/Angstrom Maximum stress component: 8.280327590151384e-11 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 ] [0.82866826 0.65733652 0.25 ] [0.34266348 0.17133174 0.25 ] [0.82866826 0.17133174 0.25 ] [0.17133174 0.34266348 0.75 ] [0.65733652 0.82866826 0.75 ] [0.17133174 0.82866826 0.75 ] [0.33333333 0.66666667 0.06236223] [0.66666667 0.33333333 0.56236223] [0.66666667 0.33333333 0.93763777] [0.33333333 0.66666667 0.43763777]] cellpar = Cell([[4.763056365295938, 2.8633252134224016e-17, 4.6407275744697886e-38], [-2.381528182647969, 4.124927812003455, 3.0956933085258284e-38], [1.6197090815381918e-36, -2.7938662397370266e-36, 7.686580289569565]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.70705543e-25 3.04396045e-09 4.73722085e-32] [-2.63614707e-09 -1.52198022e-09 7.89536808e-32] [ 2.63614707e-09 -1.52198022e-09 -3.15814723e-32] [-6.39103897e-26 -3.04396045e-09 -3.99673990e-47] [ 2.63614707e-09 1.52198022e-09 4.56681329e-47] [-2.63614707e-09 1.52198022e-09 -5.70073394e-48] [ 1.66342740e-31 -2.20322530e-31 2.56360548e-09] [-5.87092024e-32 -3.38957738e-32 2.56360548e-09] [-1.27203272e-31 2.20322530e-31 -2.56360548e-09] [ 9.78486707e-32 -3.38957738e-32 -2.56360548e-09]] stress = [-5.83420702e-11 -5.83420702e-11 -8.28032759e-11 1.03666795e-33 1.71585851e-46 2.16700145e-26] energy per atom = -4.183012642215425 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0