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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 16:21:25 -56.137799 1.707918 BFGS: 1 16:21:25 -56.244257 1.652996 BFGS: 2 16:21:26 -56.449384 1.539243 BFGS: 3 16:21:26 -56.638285 1.424699 BFGS: 4 16:21:26 -56.811281 1.309514 BFGS: 5 16:21:26 -56.968341 1.193754 BFGS: 6 16:21:26 -57.109263 1.077265 BFGS: 7 16:21:26 -57.233718 0.958855 BFGS: 8 16:21:26 -57.341449 0.839434 BFGS: 9 16:21:26 -57.432310 0.719505 BFGS: 10 16:21:26 -57.506389 0.599990 BFGS: 11 16:21:26 -57.564082 0.481352 BFGS: 12 16:21:26 -57.606025 0.364103 BFGS: 13 16:21:27 -57.633468 0.251104 BFGS: 14 16:21:27 -57.648556 0.284679 BFGS: 15 16:21:27 -57.654451 0.319125 BFGS: 16 16:21:27 -57.659684 0.328966 BFGS: 17 16:21:27 -57.670164 0.313027 BFGS: 18 16:21:27 -57.678214 0.262362 BFGS: 19 16:21:27 -57.684151 0.198447 BFGS: 20 16:21:27 -57.688753 0.147195 BFGS: 21 16:21:27 -57.694628 0.108212 BFGS: 22 16:21:27 -57.701221 0.101353 BFGS: 23 16:21:27 -57.706124 0.090997 BFGS: 24 16:21:28 -57.708836 0.089655 BFGS: 25 16:21:28 -57.710780 0.082405 BFGS: 26 16:21:28 -57.712348 0.060661 BFGS: 27 16:21:28 -57.713383 0.044135 BFGS: 28 16:21:28 -57.714185 0.049631 BFGS: 29 16:21:28 -57.715052 0.057016 BFGS: 30 16:21:28 -57.715845 0.056982 BFGS: 31 16:21:28 -57.716259 0.049613 BFGS: 32 16:21:28 -57.716380 0.042927 BFGS: 33 16:21:28 -57.716442 0.038778 BFGS: 34 16:21:28 -57.716565 0.031864 BFGS: 35 16:21:29 -57.716806 0.035973 BFGS: 36 16:21:29 -57.717191 0.043205 BFGS: 37 16:21:29 -57.717562 0.042496 BFGS: 38 16:21:29 -57.717764 0.034808 BFGS: 39 16:21:29 -57.717867 0.027451 BFGS: 40 16:21:29 -57.717986 0.019829 BFGS: 41 16:21:29 -57.718179 0.015499 BFGS: 42 16:21:29 -57.718407 0.019205 BFGS: 43 16:21:29 -57.718571 0.017916 BFGS: 44 16:21:29 -57.718647 0.012101 BFGS: 45 16:21:29 -57.718686 0.008345 BFGS: 46 16:21:29 -57.718710 0.005036 BFGS: 47 16:21:30 -57.718720 0.002584 BFGS: 48 16:21:30 -57.718722 0.001709 BFGS: 49 16:21:30 -57.718723 0.001292 BFGS: 50 16:21:30 -57.718723 0.001288 BFGS: 51 16:21:30 -57.718724 0.001303 BFGS: 52 16:21:30 -57.718724 0.001121 BFGS: 53 16:21:30 -57.718724 0.000793 BFGS: 54 16:21:30 -57.718725 0.000340 BFGS: 55 16:21:30 -57.718725 0.000190 BFGS: 56 16:21:30 -57.718725 0.000053 BFGS: 57 16:21:30 -57.718725 0.000012 BFGS: 58 16:21:30 -57.718725 0.000001 BFGS: 59 16:21:31 -57.718725 0.000000 BFGS: 60 16:21:31 -57.718725 0.000000 Minimization converged after 60 steps. Maximum force component: 6.953931500183926e-09 eV/Angstrom Maximum stress component: 9.696017974319191e-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 = [[0.0319624 0.25 0.39331784] [0.4680376 0.75 0.89331784] [0.9680376 0.75 0.60668216] [0.5319624 0.25 0.10668216] [0.82062663 0.94577518 0.10770649] [0.67937337 0.05422482 0.60770649] [0.17937337 0.44577518 0.89229351] [0.32062663 0.55422482 0.39229351] [0.17937337 0.05422482 0.89229351] [0.32062663 0.94577518 0.39229351] [0.82062663 0.55422482 0.10770649] [0.67937337 0.44577518 0.60770649] [0.38399474 0.25 0.59563146] [0.11600526 0.75 0.09563146] [0.61600526 0.75 0.40436854] [0.88399474 0.25 0.90436854]] cellpar = Cell([[6.769728916997504, -1.1960618856763654e-36, 0.0], [1.50156630267001e-36, 7.744681920092286, 0.0], [0.0, 0.0, 4.816616308108353]]) forces = [[-5.60568791e-09 9.90401497e-46 -4.19661958e-09] [ 5.60568791e-09 -7.15954311e-32 -4.19661958e-09] [ 5.60568791e-09 -1.19325719e-31 4.19661958e-09] [-5.60568791e-09 9.90401497e-46 4.19661958e-09] [ 4.21790918e-09 -5.39806033e-09 -1.61212658e-09] [-4.21790918e-09 5.39806033e-09 -1.61212658e-09] [-4.21790918e-09 -5.39806033e-09 1.61212658e-09] [ 4.21790918e-09 5.39806033e-09 1.61212658e-09] [-4.21790918e-09 5.39806033e-09 1.61212658e-09] [ 4.21790918e-09 -5.39806033e-09 1.61212658e-09] [ 4.21790918e-09 5.39806033e-09 -1.61212658e-09] [-4.21790918e-09 -5.39806033e-09 -1.61212658e-09] [ 4.67583406e-09 -9.54605748e-32 6.95393150e-09] [-4.67583406e-09 -9.54605748e-32 6.95393150e-09] [-4.67583406e-09 -1.31258290e-31 -6.95393150e-09] [ 4.67583406e-09 9.54605748e-32 -6.95393150e-09]] stress = [-9.54166855e-11 -4.86687550e-11 -9.69601797e-11 0.00000000e+00 0.00000000e+00 6.15004210e-48] energy per atom = -3.607420290405844 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0