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 11:46:25 -100.820452 1.529364 BFGS: 1 11:46:25 -100.920251 1.515822 BFGS: 2 11:46:25 -101.145193 1.482993 BFGS: 3 11:46:25 -101.365028 1.447727 BFGS: 4 11:46:25 -101.579399 1.410196 BFGS: 5 11:46:25 -101.787989 1.370577 BFGS: 6 11:46:25 -101.990489 1.329110 BFGS: 7 11:46:26 -102.186640 1.285989 BFGS: 8 11:46:26 -102.376215 1.241457 BFGS: 9 11:46:26 -102.559018 1.195743 BFGS: 10 11:46:26 -102.734890 1.149066 BFGS: 11 11:46:26 -102.903699 1.101613 BFGS: 12 11:46:26 -103.065343 1.053556 BFGS: 13 11:46:26 -103.219743 1.005044 BFGS: 14 11:46:26 -103.366838 0.956159 BFGS: 15 11:46:26 -103.506577 0.906975 BFGS: 16 11:46:26 -103.638916 0.857505 BFGS: 17 11:46:26 -103.763812 0.807712 BFGS: 18 11:46:26 -103.881213 0.757561 BFGS: 19 11:46:26 -103.991057 0.706922 BFGS: 20 11:46:26 -104.093261 0.655689 BFGS: 21 11:46:26 -104.187724 0.603680 BFGS: 22 11:46:26 -104.274317 0.550720 BFGS: 23 11:46:27 -104.352882 0.496614 BFGS: 24 11:46:27 -104.423233 0.441152 BFGS: 25 11:46:27 -104.485151 0.384136 BFGS: 26 11:46:27 -104.538388 0.325365 BFGS: 27 11:46:27 -104.582662 0.264621 BFGS: 28 11:46:27 -104.617666 0.201744 BFGS: 29 11:46:27 -104.643067 0.136545 BFGS: 30 11:46:27 -104.658506 0.068900 BFGS: 31 11:46:27 -104.663608 0.001325 BFGS: 32 11:46:27 -104.663609 0.000024 BFGS: 33 11:46:27 -104.663609 0.000000 Minimization converged after 33 steps. Maximum force component: 5.143789671763192e-31 eV/Angstrom Maximum stress component: 4.588196607845709e-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 = [[1.43610901e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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([[6.4202122484759405, -2.717005133461042e-33, -2.3505814564617628e-32], [2.6900589253344587e-33, 6.4202122484759405, 1.3910943844238782e-17], [3.5238423335675204e-32, 1.391094384423871e-17, 6.4202122484759405]]) forces = [[-6.26487204e-32 3.62703118e-32 3.46216613e-32] [ 3.95676129e-32 -1.12108236e-31 4.94595161e-32] [-5.93514193e-32 -1.64865054e-32 3.29730107e-33] [ 8.90271289e-32 -2.11027269e-31 3.95676129e-32] [-4.61622150e-32 1.71459656e-31 -8.82028037e-32] [-1.73108306e-32 -6.59460214e-33 5.93514193e-32] [-3.29730107e-32 -1.28594742e-31 -5.44054677e-32] [ 6.59460214e-33 -3.29730107e-32 1.05513634e-31] [-1.05513634e-31 -7.25406236e-32 7.91352257e-32] [ 1.38486645e-31 -2.76973290e-31 2.37817840e-31] [-1.94540763e-31 -1.31892043e-32 -1.18702839e-31] [-1.18702839e-31 2.20094847e-31 7.58379246e-32] [ 1.48378548e-31 4.61622150e-31 1.45081247e-31] [-1.05513634e-31 -2.85216543e-31 6.59460214e-32] [-1.71459656e-31 -1.71459656e-31 -1.58270451e-31] [-8.57298279e-32 -1.64865054e-32 8.57298279e-32] [-3.29730107e-32 -2.70378688e-31 -5.93514193e-32] [-1.78054258e-31 -3.09946301e-31 1.05513634e-31] [ 2.37405677e-31 2.63784086e-31 1.18702839e-31] [-1.71459656e-31 4.28649139e-32 -1.25297441e-31] [-7.91352257e-32 -5.27568171e-32 2.63784086e-32] [-2.90162494e-31 6.59460214e-32 5.14378967e-31] [ 7.99595510e-32 2.63784086e-32 1.91243462e-31] [-1.58270451e-31 -3.95676129e-32 3.95676129e-32]] stress = [ 4.58819661e-10 4.58819661e-10 4.58819661e-10 -3.41676844e-29 -5.62078705e-58 9.52226118e-60] energy per atom = -4.36098372891268 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0