element(s): ['Co', 'Fe'] AFLOW prototype label: AB15_cP16_221_a_bcdg Parameter names: ['a', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9305', '0.24462472'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.5 0.5 ] [0.5 0. 0. ] [0.24462472 0.24462472 0.24462472]] spacegroup = 221 cell = [[5.9305, 0, 0], [0, 5.9305, 0], [0, 0, 5.9305]] ========================================= Step Time Energy fmax BFGS: 0 11:42:10 -67.633973 1.412259 BFGS: 1 11:42:10 -67.722241 1.360113 BFGS: 2 11:42:10 -67.926863 1.229363 BFGS: 3 11:42:10 -68.111014 1.098257 BFGS: 4 11:42:10 -68.274467 0.967624 BFGS: 5 11:42:10 -68.416953 0.836487 BFGS: 6 11:42:10 -68.537976 0.703927 BFGS: 7 11:42:10 -68.637323 0.573678 BFGS: 8 11:42:10 -68.715196 0.445244 BFGS: 9 11:42:10 -68.771922 0.318466 BFGS: 10 11:42:10 -68.808087 0.192400 BFGS: 11 11:42:10 -68.824564 0.118518 BFGS: 12 11:42:10 -68.827331 0.120085 BFGS: 13 11:42:10 -68.830853 0.096231 BFGS: 14 11:42:11 -68.834310 0.038419 BFGS: 15 11:42:11 -68.835395 0.016758 BFGS: 16 11:42:11 -68.835573 0.001583 BFGS: 17 11:42:11 -68.835575 0.000065 BFGS: 18 11:42:11 -68.835575 0.000004 BFGS: 19 11:42:11 -68.835575 0.000000 BFGS: 20 11:42:11 -68.835575 0.000000 Minimization converged after 20 steps. Maximum force component: 6.069867489991697e-11 eV/Angstrom Maximum stress component: 9.219251068440502e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.94238610e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.10170436e-35] [5.00000000e-01 0.00000000e+00 1.19468061e-49] [1.19468061e-49 5.00000000e-01 4.20340871e-36] [0.00000000e+00 3.36272697e-35 5.00000000e-01] [2.49405098e-01 2.49405098e-01 2.49405098e-01] [7.50594902e-01 7.50594902e-01 2.49405098e-01] [7.50594902e-01 2.49405098e-01 7.50594902e-01] [2.49405098e-01 7.50594902e-01 7.50594902e-01] [2.49405098e-01 2.49405098e-01 7.50594902e-01] [7.50594902e-01 7.50594902e-01 7.50594902e-01] [2.49405098e-01 7.50594902e-01 2.49405098e-01] [7.50594902e-01 2.49405098e-01 2.49405098e-01]] cellpar = Cell([[5.727286101628592, 1.2220279342572728e-32, -4.553627460685078e-33], [6.893672602856129e-33, 5.727286101628592, 4.2063314297060575e-19], [4.824485350045838e-33, 4.2063314297060484e-19, 5.727286101628592]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.06986749e-11 -6.06986749e-11 -6.06986749e-11] [ 6.06986749e-11 6.06986749e-11 -6.06986749e-11] [ 6.06986749e-11 -6.06986749e-11 6.06986749e-11] [-6.06986749e-11 6.06986749e-11 6.06986749e-11] [-6.06986749e-11 -6.06986749e-11 6.06986749e-11] [ 6.06986749e-11 6.06986749e-11 6.06986749e-11] [-6.06986749e-11 6.06986749e-11 -6.06986749e-11] [ 6.06986749e-11 -6.06986749e-11 -6.06986749e-11]] stress = [ 9.21925107e-11 9.21925107e-11 9.21925107e-11 -7.16482352e-28 7.68229029e-59 3.14005121e-60] energy per atom = -4.302223412961938 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0