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 03:07:46 -61.800472 0.3888 BFGS: 1 03:07:46 -61.807485 0.3814 BFGS: 2 03:07:46 -61.860604 0.3153 BFGS: 3 03:07:46 -61.898266 0.2501 BFGS: 4 03:07:46 -61.923053 0.1860 BFGS: 5 03:07:46 -61.937698 0.1754 BFGS: 6 03:07:46 -61.945587 0.1692 BFGS: 7 03:07:46 -61.951938 0.1430 BFGS: 8 03:07:46 -61.961098 0.1342 BFGS: 9 03:07:46 -61.965239 0.1354 BFGS: 10 03:07:46 -61.967065 0.1247 BFGS: 11 03:07:46 -61.968532 0.1114 BFGS: 12 03:07:46 -61.970718 0.0899 BFGS: 13 03:07:46 -61.972429 0.0737 BFGS: 14 03:07:46 -61.973399 0.0679 BFGS: 15 03:07:46 -61.974063 0.0663 BFGS: 16 03:07:46 -61.975045 0.0619 BFGS: 17 03:07:46 -61.976572 0.0528 BFGS: 18 03:07:46 -61.978139 0.0493 BFGS: 19 03:07:46 -61.979041 0.0545 BFGS: 20 03:07:46 -61.979466 0.0468 BFGS: 21 03:07:46 -61.979817 0.0474 BFGS: 22 03:07:46 -61.980272 0.0497 BFGS: 23 03:07:46 -61.980735 0.0472 BFGS: 24 03:07:46 -61.981102 0.0414 BFGS: 25 03:07:46 -61.981432 0.0348 BFGS: 26 03:07:46 -61.981913 0.0311 BFGS: 27 03:07:46 -61.982683 0.0361 BFGS: 28 03:07:46 -61.983653 0.0481 BFGS: 29 03:07:46 -61.984523 0.0542 BFGS: 30 03:07:46 -61.985198 0.0489 BFGS: 31 03:07:46 -61.985781 0.0370 BFGS: 32 03:07:46 -61.986250 0.0341 BFGS: 33 03:07:46 -61.986567 0.0290 BFGS: 34 03:07:46 -61.986793 0.0262 BFGS: 35 03:07:46 -61.987053 0.0283 BFGS: 36 03:07:46 -61.987502 0.0293 BFGS: 37 03:07:46 -61.988246 0.0374 BFGS: 38 03:07:46 -61.989153 0.0445 BFGS: 39 03:07:46 -61.989879 0.0454 BFGS: 40 03:07:46 -61.990137 0.0429 BFGS: 41 03:07:46 -61.990317 0.0410 BFGS: 42 03:07:46 -61.990782 0.0371 BFGS: 43 03:07:46 -61.991790 0.0487 BFGS: 44 03:07:46 -61.993214 0.0567 BFGS: 45 03:07:46 -61.994618 0.0585 BFGS: 46 03:07:46 -61.996084 0.0563 BFGS: 47 03:07:46 -61.997575 0.0511 BFGS: 48 03:07:46 -61.998984 0.0436 BFGS: 49 03:07:46 -62.000221 0.0430 BFGS: 50 03:07:46 -62.001116 0.0415 BFGS: 51 03:07:46 -62.001419 0.0405 BFGS: 52 03:07:46 -62.001556 0.0376 BFGS: 53 03:07:46 -62.001733 0.0357 BFGS: 54 03:07:46 -62.001989 0.0305 BFGS: 55 03:07:46 -62.002740 0.0184 BFGS: 56 03:07:46 -62.003181 0.0103 BFGS: 57 03:07:46 -62.003312 0.0034 BFGS: 58 03:07:47 -62.003323 0.0005 BFGS: 59 03:07:47 -62.003324 0.0002 BFGS: 60 03:07:47 -62.003324 0.0000 BFGS: 61 03:07:47 -62.003324 0.0000 BFGS: 62 03:07:47 -62.003324 0.0000 BFGS: 63 03:07:47 -62.003324 0.0000 BFGS: 64 03:07:47 -62.003324 0.0000 BFGS: 65 03:07:47 -62.003324 0.0000 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