element(s): ['Mn', 'Pd'] AFLOW prototype label: AB3_tI16_139_e_cde Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9538', '3.9808033', '0.87609616', '0.62509211'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0.87609616] [0. 0.5 0. ] [0. 0.5 0.25 ] [0. 0. 0.62509211]] spacegroup = 139 cell = [[3.9538, 0, 0], [0, 3.9538, 0], [0, 0, 15.7393]] ========================================= Step Time Energy fmax BFGS: 0 11:44:01 -68.387386 1.409290 BFGS: 1 11:44:01 -68.467266 1.283242 BFGS: 2 11:44:01 -68.629225 0.973419 BFGS: 3 11:44:01 -68.741658 0.668441 BFGS: 4 11:44:01 -68.807132 0.368222 BFGS: 5 11:44:01 -68.829700 0.127402 BFGS: 6 11:44:01 -68.831454 0.103833 BFGS: 7 11:44:01 -68.835252 0.101926 BFGS: 8 11:44:01 -68.835483 0.094517 BFGS: 9 11:44:01 -68.836052 0.073821 BFGS: 10 11:44:01 -68.836813 0.049953 BFGS: 11 11:44:01 -68.837955 0.067624 BFGS: 12 11:44:01 -68.838789 0.057281 BFGS: 13 11:44:01 -68.839159 0.029471 BFGS: 14 11:44:01 -68.839260 0.016197 BFGS: 15 11:44:01 -68.839292 0.006836 BFGS: 16 11:44:01 -68.839299 0.001400 BFGS: 17 11:44:01 -68.839300 0.000296 BFGS: 18 11:44:01 -68.839300 0.000027 BFGS: 19 11:44:01 -68.839300 0.000002 BFGS: 20 11:44:01 -68.839300 0.000000 BFGS: 21 11:44:01 -68.839300 0.000000 Minimization converged after 21 steps. Maximum force component: 6.8951050876774675e-09 eV/Angstrom Maximum stress component: 2.2061084200319055e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[2.35102457e-38 2.21861498e-32 8.77768917e-01] [0.00000000e+00 3.56563122e-33 1.22231083e-01] [5.00000000e-01 5.00000000e-01 3.77768917e-01] [5.00000000e-01 5.00000000e-01 6.22231083e-01] [0.00000000e+00 5.00000000e-01 1.12861235e-16] [5.00000000e-01 2.46315743e-48 1.12861235e-16] [5.00000000e-01 1.10930749e-32 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [7.82409040e-35 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.94271870e-33 2.50000000e-01] [9.62964972e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.06014248e-32 7.50000000e-01] [1.05563890e-48 1.03007124e-32 6.26143981e-01] [5.27819450e-49 7.13126244e-33 3.73856019e-01] [5.00000000e-01 5.00000000e-01 1.26143981e-01] [5.00000000e-01 5.00000000e-01 8.73856019e-01]] cellpar = Cell([[3.8889876000684773, 3.646067460084794e-37, 1.6494489234249412e-31], [1.2343143158644998e-36, 3.8889876000684773, -1.0743658294964546e-17], [-1.3056093591374136e-32, -4.24382540386945e-17, 15.631337181175525]]) forces = [[ 1.19838683e-32 -1.87198458e-26 6.89510509e-09] [ 5.75914500e-42 1.87198458e-26 -6.89510509e-09] [ 5.99193413e-33 -1.87198458e-26 6.89510509e-09] [ 5.99193414e-33 1.87198458e-26 -6.89510509e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.39677366e-32 1.30772967e-48 -4.81677766e-31] [-8.04719962e-65 -2.39677366e-32 9.63355531e-32] [-2.01164776e-64 -1.19838683e-32 2.40838883e-31] [ 1.19838683e-32 -9.15410767e-49 3.37174436e-31] [ 1.19838683e-32 1.60688680e-26 -5.91866700e-09] [ 2.39677365e-32 -1.60688680e-26 5.91866700e-09] [ 4.94357389e-42 1.60688680e-26 -5.91866700e-09] [ 2.39677365e-32 -1.60688680e-26 5.91866700e-09]] stress = [ 5.51129549e-11 5.51129549e-11 -2.20610842e-10 -4.14756023e-25 -4.05525121e-34 -7.67997885e-49] energy per atom = -4.299404486459349 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0