element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 15:18:26 -61.800472 0.388768 BFGS: 1 15:18:26 -61.807485 0.381370 BFGS: 2 15:18:26 -61.860604 0.315330 BFGS: 3 15:18:26 -61.898266 0.250055 BFGS: 4 15:18:26 -61.923053 0.186017 BFGS: 5 15:18:26 -61.937698 0.175375 BFGS: 6 15:18:26 -61.945587 0.169175 BFGS: 7 15:18:26 -61.951938 0.142970 BFGS: 8 15:18:26 -61.961098 0.134186 BFGS: 9 15:18:26 -61.965239 0.135358 BFGS: 10 15:18:26 -61.967065 0.124739 BFGS: 11 15:18:26 -61.968532 0.111387 BFGS: 12 15:18:26 -61.970718 0.089865 BFGS: 13 15:18:26 -61.972429 0.073697 BFGS: 14 15:18:26 -61.973399 0.067923 BFGS: 15 15:18:26 -61.974063 0.066311 BFGS: 16 15:18:26 -61.975045 0.061887 BFGS: 17 15:18:26 -61.976572 0.052822 BFGS: 18 15:18:26 -61.978139 0.049279 BFGS: 19 15:18:26 -61.979041 0.054549 BFGS: 20 15:18:26 -61.979466 0.046797 BFGS: 21 15:18:26 -61.979817 0.047417 BFGS: 22 15:18:26 -61.980272 0.049722 BFGS: 23 15:18:26 -61.980735 0.047242 BFGS: 24 15:18:26 -61.981102 0.041355 BFGS: 25 15:18:26 -61.981432 0.034829 BFGS: 26 15:18:26 -61.981913 0.031130 BFGS: 27 15:18:26 -61.982683 0.036138 BFGS: 28 15:18:26 -61.983653 0.048057 BFGS: 29 15:18:26 -61.984523 0.054180 BFGS: 30 15:18:26 -61.985198 0.048946 BFGS: 31 15:18:26 -61.985781 0.037035 BFGS: 32 15:18:26 -61.986250 0.034084 BFGS: 33 15:18:26 -61.986567 0.028971 BFGS: 34 15:18:26 -61.986793 0.026222 BFGS: 35 15:18:26 -61.987053 0.028282 BFGS: 36 15:18:26 -61.987502 0.029319 BFGS: 37 15:18:26 -61.988246 0.037378 BFGS: 38 15:18:26 -61.989153 0.044524 BFGS: 39 15:18:26 -61.989879 0.045384 BFGS: 40 15:18:26 -61.990137 0.042925 BFGS: 41 15:18:26 -61.990317 0.041003 BFGS: 42 15:18:26 -61.990782 0.037107 BFGS: 43 15:18:26 -61.991790 0.048693 BFGS: 44 15:18:26 -61.993214 0.056727 BFGS: 45 15:18:26 -61.994618 0.058524 BFGS: 46 15:18:26 -61.996084 0.056343 BFGS: 47 15:18:26 -61.997575 0.051053 BFGS: 48 15:18:26 -61.998984 0.043564 BFGS: 49 15:18:26 -62.000221 0.043031 BFGS: 50 15:18:26 -62.001116 0.041525 BFGS: 51 15:18:26 -62.001419 0.040513 BFGS: 52 15:18:26 -62.001556 0.037556 BFGS: 53 15:18:26 -62.001733 0.035658 BFGS: 54 15:18:26 -62.001989 0.030479 BFGS: 55 15:18:26 -62.002740 0.018414 BFGS: 56 15:18:26 -62.003181 0.010337 BFGS: 57 15:18:26 -62.003312 0.003362 BFGS: 58 15:18:26 -62.003323 0.000458 BFGS: 59 15:18:26 -62.003324 0.000161 BFGS: 60 15:18:26 -62.003324 0.000039 BFGS: 61 15:18:26 -62.003324 0.000003 BFGS: 62 15:18:26 -62.003324 0.000000 BFGS: 63 15:18:26 -62.003324 0.000000 BFGS: 64 15:18:26 -62.003324 0.000000 BFGS: 65 15:18:26 -62.003324 0.000000 Minimization converged after 65 steps. Maximum force component: 3.038271208305129e-09 eV/Angstrom Maximum stress component: 8.182739449712566e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.01361553 0.25 0.39916516] [0.48638447 0.75 0.89916516] [0.98638447 0.75 0.60083484] [0.51361553 0.25 0.10083484] [0.82085606 0.95681678 0.13903894] [0.67914394 0.04318322 0.63903894] [0.17914394 0.45681678 0.86096106] [0.32085606 0.54318322 0.36096106] [0.17914394 0.04318322 0.86096106] [0.32085606 0.95681678 0.36096106] [0.82085606 0.54318322 0.13903894] [0.67914394 0.45681678 0.63903894] [0.38377317 0.25 0.58474287] [0.11622683 0.75 0.08474287] [0.61622683 0.75 0.41525713] [0.88377317 0.25 0.91525713]] cellpar = Cell([[6.235455936311152, -1.8338322731564884e-36, 0.0], [-4.301117882192683e-36, 7.7650316777330515, 0.0], [0.0, 0.0, 4.90973383410096]]) forces = [[ 1.55967760e-09 -1.91422810e-31 -2.87134765e-09] [-1.55967760e-09 4.58697351e-46 -2.87134765e-09] [-1.55967760e-09 -7.65691240e-31 2.87134765e-09] [ 1.55967760e-09 9.57114050e-32 2.87134765e-09] [ 1.55596146e-09 -3.03827121e-09 1.79862177e-09] [-1.55596146e-09 3.03827121e-09 1.79862177e-09] [-1.55596146e-09 -3.03827121e-09 -1.79862177e-09] [ 1.55596146e-09 3.03827121e-09 -1.79862177e-09] [-1.55596146e-09 3.03827121e-09 -1.79862177e-09] [ 1.55596146e-09 -3.03827121e-09 -1.79862177e-09] [ 1.55596146e-09 3.03827121e-09 1.79862177e-09] [-1.55596146e-09 -3.03827121e-09 1.79862177e-09] [-1.17062995e-09 1.91422810e-31 2.63103533e-09] [ 1.17062995e-09 7.65691240e-31 2.63103533e-09] [ 1.17062995e-09 -3.44279393e-46 -2.63103533e-09] [-1.17062995e-09 -9.57114050e-31 -2.63103533e-09]] stress = [ 8.18273945e-11 1.13355674e-11 5.48080293e-11 0.00000000e+00 0.00000000e+00 -4.07313679e-33] energy per atom = -3.8695711335326455 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0