element(s): ['Al', 'Ni'] AFLOW prototype label: A3B5_oC16_65_ah_bej Parameter names: ['a', 'b/a', 'c/a', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4432', '0.87731083', '0.50173313', '0.71933153', '0.77797272'] model name: EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.71933153 0. 0.5 ] [0.5 0. 0. ] [0.25 0.25 0. ] [0. 0.77797272 0.5 ]] spacegroup = 65 cell = [[7.4432, 0, 0], [0, 6.53, 0], [0, 0, 3.7345]] ========================================= Step Time Energy fmax BFGS: 0 12:27:01 -73.182661 0.284230 BFGS: 1 12:27:01 -73.190598 0.274249 BFGS: 2 12:27:01 -73.253961 0.226010 BFGS: 3 12:27:01 -73.264834 0.180891 BFGS: 4 12:27:01 -73.267136 0.171152 BFGS: 5 12:27:01 -73.272059 0.138050 BFGS: 6 12:27:01 -73.272578 0.135630 BFGS: 7 12:27:01 -73.279100 0.100142 BFGS: 8 12:27:02 -73.284355 0.121970 BFGS: 9 12:27:02 -73.289188 0.124273 BFGS: 10 12:27:02 -73.293438 0.108477 BFGS: 11 12:27:02 -73.296793 0.128545 BFGS: 12 12:27:02 -73.299083 0.145737 BFGS: 13 12:27:02 -73.300472 0.155121 BFGS: 14 12:27:02 -73.301816 0.153509 BFGS: 15 12:27:02 -73.304994 0.135450 BFGS: 16 12:27:02 -73.308937 0.097784 BFGS: 17 12:27:02 -73.312442 0.063757 BFGS: 18 12:27:03 -73.313304 0.028051 BFGS: 19 12:27:03 -73.313470 0.021893 BFGS: 20 12:27:03 -73.313492 0.019650 BFGS: 21 12:27:03 -73.313511 0.017508 BFGS: 22 12:27:03 -73.313561 0.018572 BFGS: 23 12:27:03 -73.313655 0.017709 BFGS: 24 12:27:03 -73.313790 0.012504 BFGS: 25 12:27:03 -73.313887 0.006188 BFGS: 26 12:27:03 -73.313915 0.001962 BFGS: 27 12:27:03 -73.313917 0.000260 BFGS: 28 12:27:03 -73.313918 0.000105 BFGS: 29 12:27:04 -73.313918 0.000049 BFGS: 30 12:27:04 -73.313918 0.000009 BFGS: 31 12:27:04 -73.313918 0.000001 BFGS: 32 12:27:04 -73.313918 0.000000 BFGS: 33 12:27:04 -73.313918 0.000000 Minimization converged after 33 steps. Maximum force component: 4.1172695888274e-09 eV/Angstrom Maximum stress component: 2.9803291725611575e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.27688979e-01 0.00000000e+00 5.00000000e-01] [2.72311021e-01 0.00000000e+00 5.00000000e-01] [2.27688979e-01 5.00000000e-01 5.00000000e-01] [7.72311021e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [3.46259961e-54 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 1.49938667e-37] [7.50000000e-01 7.50000000e-01 2.48955089e-37] [7.50000000e-01 2.50000000e-01 3.93516536e-37] [2.50000000e-01 7.50000000e-01 1.94055040e-37] [0.00000000e+00 7.70933891e-01 5.00000000e-01] [0.00000000e+00 2.29066109e-01 5.00000000e-01] [5.00000000e-01 2.70933891e-01 5.00000000e-01] [5.00000000e-01 7.29066109e-01 5.00000000e-01]] cellpar = Cell([[7.538041005813464, 3.082538612157802e-37, 0.0], [6.716752903143414e-38, 6.275322361189155, 0.0], [0.0, 0.0, 3.77840634912964]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.11726959e-09 -7.73493200e-32 0.00000000e+00] [-4.11726959e-09 7.49321537e-32 5.82155674e-33] [ 4.11726959e-09 -7.73493200e-32 0.00000000e+00] [-4.11726959e-09 7.73493200e-32 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.30078941e-30 -2.32047960e-31 0.00000000e+00] [ 1.48661646e-30 1.93373300e-32 0.00000000e+00] [-7.43308231e-31 -3.03961775e-68 0.00000000e+00] [ 9.63977863e-31 1.93373300e-31 0.00000000e+00] [ 9.43650257e-48 8.81632784e-10 0.00000000e+00] [-9.43650257e-48 -8.81632784e-10 0.00000000e+00] [ 9.43650257e-48 8.81632784e-10 0.00000000e+00] [-9.43650257e-48 -8.81632784e-10 0.00000000e+00]] stress = [-2.18293519e-10 -2.98032917e-10 -2.92170635e-10 0.00000000e+00 0.00000000e+00 -1.30285453e-34] energy per atom = -4.568028323865587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0