element(s): ['Fe', 'Ni'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6652'] model name: EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.6652, 0, 0], [0, 5.6652, 0], [0, 0, 5.6652]] ========================================= Step Time Energy fmax BFGS: 0 16:39:00 -65.887348 2.863802 BFGS: 1 16:39:00 -66.228573 2.686416 BFGS: 2 16:39:00 -66.611339 2.410479 BFGS: 3 16:39:01 -66.951274 2.125948 BFGS: 4 16:39:01 -67.251932 1.895969 BFGS: 5 16:39:01 -67.523852 1.740532 BFGS: 6 16:39:01 -67.776742 1.638017 BFGS: 7 16:39:01 -68.016563 1.561486 BFGS: 8 16:39:01 -68.244986 1.481181 BFGS: 9 16:39:01 -68.459717 1.377448 BFGS: 10 16:39:01 -68.656777 1.244861 BFGS: 11 16:39:01 -68.831513 1.078971 BFGS: 12 16:39:01 -68.978501 0.873647 BFGS: 13 16:39:01 -69.091205 0.620168 BFGS: 14 16:39:01 -69.161561 0.306779 BFGS: 15 16:39:01 -69.179730 0.072706 BFGS: 16 16:39:01 -69.180655 0.006368 BFGS: 17 16:39:01 -69.180663 0.000119 BFGS: 18 16:39:01 -69.180663 0.000000 BFGS: 19 16:39:01 -69.180663 0.000000 Minimization converged after 19 steps. Maximum force component: 3.437388672005795e-30 eV/Angstrom Maximum stress component: 5.960145686181726e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.06246351e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.69982720e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.02207034e-67 6.32807939e-50] [1.01249270e-48 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.406283038131732, -2.9939049285559664e-32, 3.088763309325144e-33], [-4.3006966903550363e-32, 5.406283038131732, -1.7275201388139444e-17], [2.1253661956490128e-32, -1.727520138813948e-17, 5.406283038131732]]) 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] [-3.99825500e-31 6.21950777e-31 2.55444069e-31] [ 1.11617952e-30 6.55269569e-31 2.54333443e-30] [-5.77525722e-31 1.13283892e-30 -3.02090378e-30] [ 9.32926166e-31 5.33100666e-31 -2.42116553e-30] [-1.24390155e-30 5.55313194e-31 -2.84320355e-30] [ 5.55313194e-32 1.33275167e-31 -1.99912750e-31] [-1.99912750e-31 -4.33144291e-31 2.77656597e-30] [-1.62706766e-30 3.99825500e-31 3.43738867e-30]] stress = [ 5.96014569e-13 5.96014569e-13 5.96014569e-13 9.08778040e-29 -5.71077463e-35 -8.42774814e-51] energy per atom = -4.323791426470762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0