element(s): ['Al', 'Co'] AFLOW prototype label: AB3_hP8_194_c_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1188', '0.88215988', '0.83576263'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.83576263 0.67152526 0.25 ]] spacegroup = 194 cell = [[5.1188, 0, 0], [-2.5594, 4.4330108368918, 0], [0, 0, 4.5156]] ========================================= Step Time Energy fmax BFGS: 0 12:29:34 -40.752114 1.638916 BFGS: 1 12:29:34 -40.844023 1.650731 BFGS: 2 12:29:34 -41.003667 1.670074 BFGS: 3 12:29:34 -41.133596 1.689650 BFGS: 4 12:29:34 -41.246297 1.714600 BFGS: 5 12:29:34 -41.350606 1.742304 BFGS: 6 12:29:34 -41.451496 1.752301 BFGS: 7 12:29:34 -41.551315 1.736127 BFGS: 8 12:29:35 -41.650194 1.701244 BFGS: 9 12:29:35 -41.747908 1.651531 BFGS: 10 12:29:35 -41.844273 1.593221 BFGS: 11 12:29:35 -41.938784 1.521719 BFGS: 12 12:29:35 -42.030407 1.433880 BFGS: 13 12:29:35 -42.117840 1.320900 BFGS: 14 12:29:35 -42.199648 1.184345 BFGS: 15 12:29:35 -42.273807 1.179007 BFGS: 16 12:29:36 -42.336966 1.136316 BFGS: 17 12:29:36 -42.396620 1.019014 BFGS: 18 12:29:36 -42.449914 0.794884 BFGS: 19 12:29:36 -42.498849 0.492504 BFGS: 20 12:29:36 -42.531460 0.373005 BFGS: 21 12:29:36 -42.546672 0.151386 BFGS: 22 12:29:36 -42.547664 0.101169 BFGS: 23 12:29:36 -42.548664 0.126229 BFGS: 24 12:29:37 -42.550206 0.126666 BFGS: 25 12:29:37 -42.551508 0.078410 BFGS: 26 12:29:37 -42.551974 0.021609 BFGS: 27 12:29:37 -42.552033 0.004161 BFGS: 28 12:29:37 -42.552036 0.000280 BFGS: 29 12:29:37 -42.552036 0.000026 BFGS: 30 12:29:37 -42.552036 0.000000 BFGS: 31 12:29:38 -42.552036 0.000000 BFGS: 32 12:29:38 -42.552036 0.000000 Minimization converged after 32 steps. Maximum force component: 5.6796666575478575e-09 eV/Angstrom Maximum stress component: 1.1285766996685274e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ] [0.83230308 0.66460616 0.25 ] [0.33539384 0.16769692 0.25 ] [0.83230308 0.16769692 0.25 ] [0.16769692 0.33539385 0.75 ] [0.66460615 0.83230308 0.75 ] [0.16769692 0.83230308 0.75 ]] cellpar = Cell([[4.905776441115139, 2.3447602483468342e-17, -7.611225180935635e-37], [-2.4528882205575697, 4.248527023292924, -1.2110630849496108e-36], [3.758980602199907e-36, -1.728851750226649e-35, 3.9970722881681944]]) forces = [[-2.01561211e-31 1.39645703e-31 -2.10435614e-68] [ 2.41873453e-31 -1.39645703e-31 1.47891885e-68] [ 2.94853840e-26 5.67966666e-09 3.94141758e-31] [-4.91873561e-09 -2.83983333e-09 2.62761172e-31] [ 4.91873561e-09 -2.83983333e-09 -2.62761172e-31] [ 9.85005406e-25 -5.67966666e-09 -3.94141758e-31] [ 4.91873561e-09 2.83983333e-09 -2.62761172e-31] [-4.91873561e-09 2.83983333e-09 2.62761172e-31]] stress = [-1.00821131e-10 -1.00821131e-10 1.12857670e-10 1.20973103e-33 -1.25718937e-33 -3.43269343e-26] energy per atom = -5.319004505384061 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0