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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 14:50:39 -57.544389 1.840672 BFGS: 1 14:50:39 -57.680638 1.762767 BFGS: 2 14:50:39 -57.918639 1.609129 BFGS: 3 14:50:40 -58.130522 1.448238 BFGS: 4 14:50:40 -58.316907 1.281268 BFGS: 5 14:50:40 -58.478192 1.109039 BFGS: 6 14:50:40 -58.614548 0.932281 BFGS: 7 14:50:40 -58.725949 0.751643 BFGS: 8 14:50:40 -58.812214 0.567706 BFGS: 9 14:50:40 -58.873077 0.381030 BFGS: 10 14:50:40 -58.908311 0.192346 BFGS: 11 14:50:40 -58.918422 0.115990 BFGS: 12 14:50:40 -58.919508 0.120067 BFGS: 13 14:50:40 -58.922762 0.109182 BFGS: 14 14:50:40 -58.923157 0.100580 BFGS: 15 14:50:40 -58.924233 0.075460 BFGS: 16 14:50:40 -58.924952 0.064864 BFGS: 17 14:50:40 -58.926083 0.069124 BFGS: 18 14:50:40 -58.927162 0.071646 BFGS: 19 14:50:40 -58.927884 0.039038 BFGS: 20 14:50:40 -58.928053 0.009114 BFGS: 21 14:50:40 -58.928068 0.001035 BFGS: 22 14:50:40 -58.928069 0.000171 BFGS: 23 14:50:40 -58.928069 0.000024 BFGS: 24 14:50:40 -58.928069 0.000003 BFGS: 25 14:50:40 -58.928069 0.000000 BFGS: 26 14:50:40 -58.928069 0.000000 BFGS: 27 14:50:40 -58.928069 0.000000 Minimization converged after 27 steps. Maximum force component: 1.8730113331183966e-10 eV/Angstrom Maximum stress component: 7.2444034263765154e-12 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] [2.52692386e-52 1.59676029e-52 5.00000000e-01] [8.31016081e-01 6.62032162e-01 2.50000000e-01] [3.37967838e-01 1.68983919e-01 2.50000000e-01] [8.31016081e-01 1.68983919e-01 2.50000000e-01] [1.68983919e-01 3.37967838e-01 7.50000000e-01] [6.62032162e-01 8.31016081e-01 7.50000000e-01] [1.68983919e-01 8.31016081e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 6.33276389e-02] [6.66666667e-01 3.33333333e-01 5.63327639e-01] [6.66666667e-01 3.33333333e-01 9.36672361e-01] [3.33333333e-01 6.66666667e-01 4.36672361e-01]] cellpar = Cell([[4.832038461160134, 3.7697309789088395e-18, 1.355609942640063e-37], [-2.416019230580067, 4.184668059428138, 5.277243068115162e-37], [2.3625396976645142e-36, 7.378830759081856e-36, 7.874826065314405]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.24736895e-26 1.87301133e-10 2.66541391e-47] [-1.62207540e-10 -9.36505667e-11 -8.08872711e-32] [ 1.62207540e-10 -9.36505667e-11 -1.77951996e-31] [-2.12473729e-26 -1.87301133e-10 -2.66541391e-47] [ 1.62207540e-10 9.36505667e-11 1.78777402e-47] [-1.62207540e-10 9.36505667e-11 8.77639897e-48] [ 3.17650520e-31 -1.37546710e-31 1.45691845e-10] [ 3.97063149e-32 6.87733549e-32 1.45691845e-10] [-5.26108673e-31 2.23513403e-31 -1.45691845e-10] [ 7.94126299e-32 1.37546710e-31 -1.45691845e-10]] stress = [-7.24440343e-12 -7.24440343e-12 6.91484062e-12 -3.49908756e-48 -4.31904614e-34 -1.79737452e-27] energy per atom = -4.91067239247606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0