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 16:52:28 -68.387386 1.409290 BFGS: 1 16:52:28 -68.467266 1.283242 BFGS: 2 16:52:28 -68.629225 0.973419 BFGS: 3 16:52:28 -68.741658 0.668441 BFGS: 4 16:52:29 -68.807132 0.368222 BFGS: 5 16:52:29 -68.829700 0.127402 BFGS: 6 16:52:29 -68.831454 0.103833 BFGS: 7 16:52:29 -68.835252 0.101926 BFGS: 8 16:52:29 -68.835483 0.094517 BFGS: 9 16:52:29 -68.836052 0.073821 BFGS: 10 16:52:30 -68.836813 0.049953 BFGS: 11 16:52:30 -68.837955 0.067624 BFGS: 12 16:52:30 -68.838789 0.057281 BFGS: 13 16:52:30 -68.839159 0.029471 BFGS: 14 16:52:30 -68.839260 0.016197 BFGS: 15 16:52:30 -68.839292 0.006836 BFGS: 16 16:52:30 -68.839299 0.001400 BFGS: 17 16:52:31 -68.839300 0.000296 BFGS: 18 16:52:31 -68.839300 0.000027 BFGS: 19 16:52:31 -68.839300 0.000002 BFGS: 20 16:52:31 -68.839300 0.000000 BFGS: 21 16:52:31 -68.839300 0.000000 Minimization converged after 21 steps. Maximum force component: 6.895090539610458e-09 eV/Angstrom Maximum stress component: 2.2061344929979537e-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 = [[0.00000000e+00 3.48639497e-32 8.77768917e-01] [5.86369643e-38 5.54653745e-33 1.22231083e-01] [5.00000000e-01 5.00000000e-01 3.77768917e-01] [5.00000000e-01 5.00000000e-01 6.22231083e-01] [2.14770284e-53 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 1.00000000e+00] [5.00000000e-01 2.06014248e-32 5.00000000e-01] [2.72157978e-48 5.00000000e-01 5.00000000e-01] [1.64431456e-37 5.00000000e-01 2.50000000e-01] [5.00000000e-01 9.50834992e-33 2.50000000e-01] [9.18354954e-41 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.16944997e-32 7.50000000e-01] [0.00000000e+00 2.85250498e-32 6.26143981e-01] [0.00000000e+00 1.82243373e-32 3.73856019e-01] [5.00000000e-01 5.00000000e-01 1.26143981e-01] [5.00000000e-01 5.00000000e-01 8.73856019e-01]] cellpar = Cell([[3.888987600068477, -6.857691447375632e-37, -4.1219956241239437e-32], [-4.403541398682831e-37, 3.888987600068477, 1.8628536636064622e-17], [3.139565003171546e-32, 7.402111822021099e-17, 15.631337181175514]]) forces = [[ 1.38488376e-41 3.26512253e-26 6.89509054e-09] [-1.38488376e-41 -3.26512253e-26 -6.89509054e-09] [ 1.38488376e-41 3.26512253e-26 6.89509054e-09] [-1.38488376e-41 -3.26512253e-26 -6.89509054e-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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.93490632e-64 -4.56190362e-49 -9.63355531e-32] [-1.93490632e-64 -4.56190362e-49 -9.63355531e-32] [-1.93490632e-64 -4.56190362e-49 -9.63355531e-32] [-1.18876416e-41 -2.80273389e-26 -5.91864586e-09] [ 1.18876416e-41 2.80273389e-26 5.91864586e-09] [-1.18876416e-41 -2.80273389e-26 -5.91864586e-09] [ 1.18876416e-41 2.80273389e-26 5.91864586e-09]] stress = [ 5.51113178e-11 5.51113178e-11 -2.20613449e-10 4.48645000e-26 -2.02762569e-34 4.54587063e-50] energy per atom = -4.299404486459356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0