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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 09:14:26 -68.387378 1.4092 BFGS: 1 09:14:27 -68.467256 1.2832 BFGS: 2 09:14:27 -68.629222 0.9735 BFGS: 3 09:14:27 -68.741651 0.6683 BFGS: 4 09:14:27 -68.807128 0.3683 BFGS: 5 09:14:27 -68.829684 0.1273 BFGS: 6 09:14:27 -68.831438 0.1038 BFGS: 7 09:14:27 -68.835257 0.1018 BFGS: 8 09:14:27 -68.835486 0.0944 BFGS: 9 09:14:27 -68.836064 0.0733 BFGS: 10 09:14:27 -68.836836 0.0496 BFGS: 11 09:14:27 -68.837987 0.0672 BFGS: 12 09:14:27 -68.838808 0.0562 BFGS: 13 09:14:27 -68.839166 0.0285 BFGS: 14 09:14:27 -68.839260 0.0157 BFGS: 15 09:14:27 -68.839290 0.0066 BFGS: 16 09:14:27 -68.839297 0.0014 BFGS: 17 09:14:27 -68.839298 0.0003 BFGS: 18 09:14:27 -68.839298 0.0000 BFGS: 19 09:14:27 -68.839298 0.0000 BFGS: 20 09:14:27 -68.839298 0.0000 BFGS: 21 09:14:27 -68.839298 0.0000 Minimization converged after 21 steps. Maximum force component: 6.762892175850128e-09 eV/Angstrom Maximum stress component: 2.0418090435824545e-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 1.58472231e-32 8.77768920e-01] [5.54518301e-33 3.96180578e-34 1.22231080e-01] [5.00000000e-01 5.00000000e-01 3.77768920e-01] [5.00000000e-01 5.00000000e-01 6.22231080e-01] [0.00000000e+00 5.00000000e-01 1.12861235e-16] [5.00000000e-01 2.81503232e-48 1.12861235e-16] [5.00000000e-01 1.42625008e-32 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.92361156e-33 2.50000000e-01] [2.10032005e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.21861124e-32 7.50000000e-01] [0.00000000e+00 1.42625008e-32 6.26143274e-01] [3.68672644e-33 1.18854173e-32 3.73856726e-01] [5.00000000e-01 5.00000000e-01 1.26143274e-01] [5.00000000e-01 5.00000000e-01 8.73856726e-01]] cellpar = Cell([[3.888994162369818, 2.540606269714471e-37, 1.268871309257899e-32], [-1.3819151441220246e-37, 3.888994162369818, 1.767667913144411e-17], [-2.787821807262788e-32, 7.052405971277289e-17, 15.631288587895922]]) forces = [[ 1.79758327e-32 3.05122849e-26 6.76289218e-09] [ 1.19838885e-32 -3.05123388e-26 -6.76289218e-09] [ 2.69637491e-32 3.05122849e-26 6.76289218e-09] [ 1.49798606e-32 -3.05122984e-26 -6.76289218e-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] [-6.87250816e-64 -8.98791637e-33 3.85341015e-31] [ 5.99194425e-33 3.91442375e-70 1.95500580e-65] [ 5.99194425e-33 -5.99194425e-33 3.85341015e-31] [ 5.99194425e-33 -5.99194425e-33 9.63352536e-32] [-5.99194424e-33 -2.47369223e-26 -5.48281196e-09] [-4.49395820e-33 2.47369343e-26 5.48281196e-09] [-5.99194424e-33 -2.47369283e-26 -5.48281196e-09] [-5.99194426e-33 2.47369283e-26 5.48281196e-09]] stress = [ 6.08655892e-11 6.08655892e-11 -2.04180904e-10 5.00904886e-25 5.99157316e-42 -1.46987705e-56] energy per atom = -4.302456120402828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0