element(s): ['Cr', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8546'] model name: EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 14:00:16 -100.820452 1.529364 BFGS: 1 14:00:17 -100.920251 1.515822 BFGS: 2 14:00:17 -101.145193 1.482993 BFGS: 3 14:00:18 -101.365028 1.447727 BFGS: 4 14:00:18 -101.579399 1.410196 BFGS: 5 14:00:19 -101.787989 1.370577 BFGS: 6 14:00:19 -101.990489 1.329110 BFGS: 7 14:00:20 -102.186640 1.285989 BFGS: 8 14:00:20 -102.376215 1.241457 BFGS: 9 14:00:21 -102.559018 1.195743 BFGS: 10 14:00:21 -102.734890 1.149066 BFGS: 11 14:00:22 -102.903699 1.101613 BFGS: 12 14:00:23 -103.065343 1.053556 BFGS: 13 14:00:23 -103.219743 1.005044 BFGS: 14 14:00:23 -103.366838 0.956159 BFGS: 15 14:00:24 -103.506577 0.906975 BFGS: 16 14:00:24 -103.638916 0.857505 BFGS: 17 14:00:24 -103.763812 0.807712 BFGS: 18 14:00:25 -103.881213 0.757561 BFGS: 19 14:00:25 -103.991057 0.706922 BFGS: 20 14:00:26 -104.093261 0.655689 BFGS: 21 14:00:26 -104.187724 0.603680 BFGS: 22 14:00:26 -104.274317 0.550720 BFGS: 23 14:00:27 -104.352882 0.496614 BFGS: 24 14:00:28 -104.423233 0.441152 BFGS: 25 14:00:28 -104.485151 0.384136 BFGS: 26 14:00:29 -104.538388 0.325365 BFGS: 27 14:00:29 -104.582662 0.264621 BFGS: 28 14:00:30 -104.617666 0.201744 BFGS: 29 14:00:30 -104.643067 0.136545 BFGS: 30 14:00:31 -104.658506 0.068900 BFGS: 31 14:00:31 -104.663608 0.001325 BFGS: 32 14:00:31 -104.663609 0.000024 BFGS: 33 14:00:32 -104.663609 0.000000 Minimization converged after 33 steps. Maximum force component: 8.441090743406262e-31 eV/Angstrom Maximum stress component: 4.588192416750187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[5.34308741e-33 3.46121428e-33 3.64543394e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.97472401e-33] [5.00000000e-01 4.24470526e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.42021224847594, 1.626317843105898e-33, -3.180462383048505e-33], [-7.047447810501966e-33, 6.42021224847594, 8.917689217981441e-19], [3.3352374092232133e-33, 8.917689217981495e-19, 6.42021224847594]]) forces = [[-7.91352257e-32 1.84648860e-31 1.31892043e-31] [ 1.58270451e-31 2.37405677e-31 7.91352257e-32] [-2.50594881e-31 -2.63784086e-32 2.63784086e-32] [ 3.82486924e-31 -1.31892043e-32 3.95676129e-32] [ 6.59460214e-32 4.61622150e-31 -2.63784086e-32] [-1.31892043e-31 -6.06703397e-31 -2.63784086e-32] [ 1.84648860e-31 4.22054537e-31 1.97838064e-31] [-1.05513634e-31 -1.97838064e-31 -1.31892043e-32] [ 4.74811354e-31 5.27568171e-31 3.16540903e-31] [-1.94944251e-64 5.27568171e-32 -2.63784086e-31] [ 2.63784086e-31 5.27568171e-32 6.33081806e-31] [ 5.27568171e-31 -3.69297720e-31 -5.27568171e-31] [-5.27568171e-32 -2.93117350e-50 -2.11027269e-31] [-4.53994903e-64 2.63784086e-31 -3.16540903e-31] [ 3.95676129e-31 -1.84648860e-31 -5.27568171e-32] [ 5.27568171e-31 5.27568171e-31 2.11027269e-31] [ 7.91352257e-31 8.44109074e-31 -3.16540903e-31] [ 5.27568171e-32 -1.58270451e-31 -2.63784086e-31] [-2.37405677e-31 -3.42919311e-31 -1.05513634e-31] [-5.27568171e-32 5.27568171e-32 4.74811354e-31] [ 5.27568171e-31 4.74811354e-31 2.11027269e-31] [ 2.11027269e-31 7.38595440e-31 2.11027269e-31] [ 6.85838623e-31 -4.74811354e-31 -2.63784086e-31] [ 6.59460214e-31 1.31892043e-31 6.06703397e-31]] stress = [4.58819242e-10 4.58819242e-10 4.58819242e-10 4.85775725e-27 8.60926905e-60 1.46431164e-58] energy per atom = -4.360983728912718 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0