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 15:45:20 -56.137799 1.7079 BFGS: 1 15:45:20 -56.244257 1.6530 BFGS: 2 15:45:20 -56.449384 1.5392 BFGS: 3 15:45:20 -56.638285 1.4247 BFGS: 4 15:45:20 -56.811281 1.3095 BFGS: 5 15:45:20 -56.968341 1.1938 BFGS: 6 15:45:20 -57.109263 1.0773 BFGS: 7 15:45:20 -57.233718 0.9589 BFGS: 8 15:45:20 -57.341449 0.8394 BFGS: 9 15:45:20 -57.432310 0.7195 BFGS: 10 15:45:20 -57.506389 0.6000 BFGS: 11 15:45:20 -57.564082 0.4814 BFGS: 12 15:45:20 -57.606025 0.3641 BFGS: 13 15:45:20 -57.633468 0.2511 BFGS: 14 15:45:20 -57.648556 0.2847 BFGS: 15 15:45:20 -57.654451 0.3191 BFGS: 16 15:45:20 -57.659684 0.3290 BFGS: 17 15:45:20 -57.670164 0.3130 BFGS: 18 15:45:20 -57.678214 0.2624 BFGS: 19 15:45:20 -57.684151 0.1984 BFGS: 20 15:45:20 -57.688753 0.1472 BFGS: 21 15:45:20 -57.694628 0.1082 BFGS: 22 15:45:20 -57.701221 0.1014 BFGS: 23 15:45:20 -57.706124 0.0910 BFGS: 24 15:45:20 -57.708836 0.0897 BFGS: 25 15:45:20 -57.710780 0.0824 BFGS: 26 15:45:20 -57.712348 0.0607 BFGS: 27 15:45:20 -57.713383 0.0441 BFGS: 28 15:45:20 -57.714185 0.0496 BFGS: 29 15:45:20 -57.715052 0.0570 BFGS: 30 15:45:20 -57.715845 0.0570 BFGS: 31 15:45:20 -57.716259 0.0496 BFGS: 32 15:45:20 -57.716380 0.0429 BFGS: 33 15:45:20 -57.716442 0.0388 BFGS: 34 15:45:20 -57.716565 0.0319 BFGS: 35 15:45:20 -57.716806 0.0360 BFGS: 36 15:45:20 -57.717191 0.0432 BFGS: 37 15:45:21 -57.717562 0.0425 BFGS: 38 15:45:21 -57.717764 0.0348 BFGS: 39 15:45:21 -57.717867 0.0275 BFGS: 40 15:45:21 -57.717986 0.0198 BFGS: 41 15:45:21 -57.718179 0.0155 BFGS: 42 15:45:21 -57.718407 0.0192 BFGS: 43 15:45:21 -57.718571 0.0179 BFGS: 44 15:45:21 -57.718647 0.0121 BFGS: 45 15:45:21 -57.718686 0.0083 BFGS: 46 15:45:21 -57.718710 0.0050 BFGS: 47 15:45:21 -57.718720 0.0026 BFGS: 48 15:45:21 -57.718722 0.0017 BFGS: 49 15:45:21 -57.718723 0.0013 BFGS: 50 15:45:21 -57.718723 0.0013 BFGS: 51 15:45:21 -57.718724 0.0013 BFGS: 52 15:45:21 -57.718724 0.0011 BFGS: 53 15:45:21 -57.718724 0.0008 BFGS: 54 15:45:21 -57.718725 0.0003 BFGS: 55 15:45:21 -57.718725 0.0002 BFGS: 56 15:45:21 -57.718725 0.0001 BFGS: 57 15:45:21 -57.718725 0.0000 BFGS: 58 15:45:21 -57.718725 0.0000 BFGS: 59 15:45:21 -57.718725 0.0000 BFGS: 60 15:45:21 -57.718725 0.0000 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