element(s): ['Al', 'Ni'] AFLOW prototype label: A3B2_hP5_164_ad_d Parameter names: ['a', 'c/a', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0211', '1.2156872', '0.64900192', '0.14827124'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.35099808] [0.33333333 0.66666667 0.85172876]] spacegroup = 164 cell = [[4.0211, 0, 0], [-2.01055, 3.4823747511576, 0], [0, 0, 4.8884]] ========================================= Step Time Energy fmax BFGS: 0 17:38:50 -18.011533 1.895915 BFGS: 1 17:38:50 -18.136373 1.675499 BFGS: 2 17:38:50 -18.330109 1.294426 BFGS: 3 17:38:50 -18.477458 0.940398 BFGS: 4 17:38:50 -18.580705 0.607332 BFGS: 5 17:38:50 -18.642179 0.294582 BFGS: 6 17:38:50 -18.664174 0.238340 BFGS: 7 17:38:50 -18.665927 0.192334 BFGS: 8 17:38:50 -18.669517 0.111429 BFGS: 9 17:38:50 -18.670345 0.108133 BFGS: 10 17:38:50 -18.671082 0.081780 BFGS: 11 17:38:50 -18.671634 0.052208 BFGS: 12 17:38:51 -18.671991 0.036538 BFGS: 13 17:38:51 -18.672068 0.022562 BFGS: 14 17:38:51 -18.672085 0.016858 BFGS: 15 17:38:51 -18.672107 0.014692 BFGS: 16 17:38:51 -18.672150 0.015661 BFGS: 17 17:38:51 -18.672197 0.011563 BFGS: 18 17:38:51 -18.672223 0.004276 BFGS: 19 17:38:51 -18.672227 0.001268 BFGS: 20 17:38:51 -18.672228 0.000129 BFGS: 21 17:38:51 -18.672228 0.000008 BFGS: 22 17:38:51 -18.672228 0.000000 BFGS: 23 17:38:51 -18.672228 0.000000 BFGS: 24 17:38:51 -18.672228 0.000000 Minimization converged after 24 steps. Maximum force component: 1.3331341963511432e-09 eV/Angstrom Maximum stress component: 1.2919855571263094e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.34400828] [0.66666667 0.33333333 0.65599172] [0.33333333 0.66666667 0.85383019] [0.66666667 0.33333333 0.14616981]] cellpar = Cell([[4.215011069449964, 1.1628020341507232e-17, 3.101728044447781e-36], [-2.107505534724982, 3.650306663376283, -1.0130844524734675e-37], [-8.462008220386115e-37, -4.705506568644998e-36, 5.1828984400038465]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.65900377e-32 -8.99870068e-32 1.33313420e-09] [-5.19540226e-32 2.99956689e-32 -1.33313420e-09] [-8.65900377e-32 5.99913379e-32 -4.29241502e-10] [ 1.03908045e-31 -5.99913379e-32 4.29241502e-10]] stress = [ 1.29198556e-11 1.29198556e-11 -4.76929820e-12 1.08584331e-34 1.88073578e-34 -1.86050432e-27] energy per atom = -3.7344455239095113 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0