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_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 ==== 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 15:18:28 -61.800472 0.388767 BFGS: 1 15:18:28 -61.807485 0.381371 BFGS: 2 15:18:28 -61.860604 0.315329 BFGS: 3 15:18:28 -61.898266 0.250055 BFGS: 4 15:18:28 -61.923053 0.186017 BFGS: 5 15:18:28 -61.937698 0.175375 BFGS: 6 15:18:29 -61.945587 0.169175 BFGS: 7 15:18:29 -61.951938 0.142970 BFGS: 8 15:18:29 -61.961099 0.134186 BFGS: 9 15:18:29 -61.965240 0.135358 BFGS: 10 15:18:29 -61.967065 0.124739 BFGS: 11 15:18:29 -61.968532 0.111387 BFGS: 12 15:18:29 -61.970718 0.089863 BFGS: 13 15:18:29 -61.972429 0.073698 BFGS: 14 15:18:29 -61.973399 0.067923 BFGS: 15 15:18:29 -61.974063 0.066311 BFGS: 16 15:18:29 -61.975046 0.061887 BFGS: 17 15:18:29 -61.976572 0.052822 BFGS: 18 15:18:29 -61.978139 0.049279 BFGS: 19 15:18:29 -61.979041 0.054548 BFGS: 20 15:18:29 -61.979466 0.046796 BFGS: 21 15:18:29 -61.979817 0.047417 BFGS: 22 15:18:29 -61.980272 0.049722 BFGS: 23 15:18:29 -61.980735 0.047242 BFGS: 24 15:18:29 -61.981102 0.041354 BFGS: 25 15:18:29 -61.981432 0.034828 BFGS: 26 15:18:29 -61.981913 0.031129 BFGS: 27 15:18:29 -61.982683 0.036140 BFGS: 28 15:18:29 -61.983653 0.048059 BFGS: 29 15:18:29 -61.984523 0.054179 BFGS: 30 15:18:29 -61.985199 0.048945 BFGS: 31 15:18:29 -61.985781 0.037035 BFGS: 32 15:18:29 -61.986251 0.034082 BFGS: 33 15:18:29 -61.986568 0.028969 BFGS: 34 15:18:29 -61.986793 0.026222 BFGS: 35 15:18:29 -61.987053 0.028283 BFGS: 36 15:18:29 -61.987502 0.029317 BFGS: 37 15:18:29 -61.988247 0.037379 BFGS: 38 15:18:29 -61.989153 0.044523 BFGS: 39 15:18:29 -61.989879 0.045383 BFGS: 40 15:18:29 -61.990137 0.042925 BFGS: 41 15:18:29 -61.990317 0.041002 BFGS: 42 15:18:29 -61.990782 0.037110 BFGS: 43 15:18:29 -61.991790 0.048694 BFGS: 44 15:18:29 -61.993214 0.056728 BFGS: 45 15:18:29 -61.994619 0.058526 BFGS: 46 15:18:29 -61.996085 0.056345 BFGS: 47 15:18:29 -61.997575 0.051055 BFGS: 48 15:18:29 -61.998984 0.043562 BFGS: 49 15:18:29 -62.000221 0.043031 BFGS: 50 15:18:29 -62.001116 0.041522 BFGS: 51 15:18:29 -62.001419 0.040517 BFGS: 52 15:18:29 -62.001556 0.037551 BFGS: 53 15:18:29 -62.001733 0.035656 BFGS: 54 15:18:29 -62.001988 0.030502 BFGS: 55 15:18:29 -62.002743 0.018346 BFGS: 56 15:18:29 -62.003182 0.010295 BFGS: 57 15:18:29 -62.003313 0.003332 BFGS: 58 15:18:29 -62.003324 0.000455 BFGS: 59 15:18:29 -62.003324 0.000160 BFGS: 60 15:18:29 -62.003324 0.000039 BFGS: 61 15:18:29 -62.003324 0.000003 BFGS: 62 15:18:29 -62.003324 0.000000 BFGS: 63 15:18:29 -62.003324 0.000000 BFGS: 64 15:18:29 -62.003324 0.000000 BFGS: 65 15:18:29 -62.003324 0.000000 Minimization converged after 65 steps. Maximum force component: 3.0073091213662205e-09 eV/Angstrom Maximum stress component: 8.080545599253599e-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 = [[0.01361551 0.25 0.39916517] [0.48638449 0.75 0.89916517] [0.98638449 0.75 0.60083483] [0.51361551 0.25 0.10083483] [0.82085605 0.95681679 0.13903897] [0.67914395 0.04318321 0.63903897] [0.17914395 0.45681679 0.86096103] [0.32085605 0.54318321 0.36096103] [0.17914395 0.04318321 0.86096103] [0.32085605 0.95681679 0.36096103] [0.82085605 0.54318321 0.13903897] [0.67914395 0.45681679 0.63903897] [0.38377318 0.25 0.58474286] [0.11622682 0.75 0.08474286] [0.61622682 0.75 0.41525714] [0.88377318 0.25 0.91525714]] cellpar = Cell([[6.235455454865216, -1.951420604824652e-36, 0.0], [4.545745032543323e-36, 7.765031762457977, 0.0], [0.0, 0.0, 4.909733945479015]]) forces = [[ 1.58275682e-09 -5.74268436e-31 -2.85276410e-09] [-1.58275682e-09 -3.82845624e-31 -2.85276410e-09] [-1.58275682e-09 7.65691248e-31 2.85276410e-09] [ 1.58275682e-09 1.91422812e-31 2.85276410e-09] [ 1.53658638e-09 -3.00730912e-09 1.78582885e-09] [-1.53658638e-09 3.00730912e-09 1.78582885e-09] [-1.53658638e-09 -3.00730912e-09 -1.78582885e-09] [ 1.53658638e-09 3.00730912e-09 -1.78582885e-09] [-1.53658638e-09 3.00730912e-09 -1.78582885e-09] [ 1.53658638e-09 -3.00730912e-09 -1.78582885e-09] [ 1.53658638e-09 3.00730912e-09 1.78582885e-09] [-1.53658638e-09 -3.00730912e-09 1.78582885e-09] [-1.19479198e-09 -3.82845624e-31 2.61133871e-09] [ 1.19479198e-09 -7.65691248e-31 2.61133871e-09] [ 1.19479198e-09 1.14853687e-30 -2.61133871e-09] [-1.19479198e-09 7.65691248e-31 -2.61133871e-09]] stress = [ 8.08054560e-11 1.01414828e-11 5.38727322e-11 0.00000000e+00 0.00000000e+00 -2.03656853e-33] energy per atom = -3.875207746758483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0