element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_tI8_139_ad_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5246', '2.3552176'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[3.5246, 0, 0], [0, 3.5246, 0], [0, 0, 8.3012]] ========================================= Step Time Energy fmax BFGS: 0 03:46:48 -32.989412 1.3993 BFGS: 1 03:46:48 -33.040111 1.3897 BFGS: 2 03:46:48 -33.161846 1.3619 BFGS: 3 03:46:48 -33.276551 1.3251 BFGS: 4 03:46:48 -33.383764 1.2797 BFGS: 5 03:46:48 -33.483042 1.2263 BFGS: 6 03:46:48 -33.573977 1.1653 BFGS: 7 03:46:48 -33.656196 1.0971 BFGS: 8 03:46:48 -33.729425 1.0259 BFGS: 9 03:46:48 -33.793888 0.9649 BFGS: 10 03:46:48 -33.850599 0.9293 BFGS: 11 03:46:48 -33.901435 0.9308 BFGS: 12 03:46:48 -33.948688 0.9678 BFGS: 13 03:46:48 -33.994033 1.0184 BFGS: 14 03:46:48 -34.037621 1.0463 BFGS: 15 03:46:48 -34.077959 1.0196 BFGS: 16 03:46:48 -34.112803 0.9219 BFGS: 17 03:46:48 -34.140849 0.7654 BFGS: 18 03:46:48 -34.163662 0.7781 BFGS: 19 03:46:48 -34.186248 0.8625 BFGS: 20 03:46:48 -34.214344 0.9061 BFGS: 21 03:46:48 -34.250343 0.9064 BFGS: 22 03:46:48 -34.293861 0.8694 BFGS: 23 03:46:48 -34.342999 0.8060 BFGS: 24 03:46:48 -34.395048 0.7301 BFGS: 25 03:46:48 -34.446646 0.6420 BFGS: 26 03:46:48 -34.494172 0.5415 BFGS: 27 03:46:48 -34.535044 0.4324 BFGS: 28 03:46:48 -34.566760 0.3215 BFGS: 29 03:46:48 -34.589060 0.2108 BFGS: 30 03:46:48 -34.602339 0.1014 BFGS: 31 03:46:48 -34.606940 0.0136 BFGS: 32 03:46:48 -34.606961 0.0110 BFGS: 33 03:46:48 -34.606983 0.0030 BFGS: 34 03:46:48 -34.606986 0.0006 BFGS: 35 03:46:48 -34.606986 0.0000 BFGS: 36 03:46:48 -34.606986 0.0000 BFGS: 37 03:46:48 -34.606986 0.0000 BFGS: 38 03:46:48 -34.606986 0.0000 Minimization converged after 38 steps. Maximum force component: 1.4912298979408556e-30 eV/Angstrom Maximum stress component: 7.412789845784878e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni'] 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 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [2.07674112e-33 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5504529962072486, -7.074004257355039e-37, 1.2348914862911563e-32], [-1.4265269811328311e-36, 3.550452996207249, -1.6247099573681152e-17], [9.48996738557089e-33, -3.477065758233119e-17, 6.72127457849958]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.01835077e-64 -5.47033899e-33 -4.97076633e-31] [-2.10551182e-63 7.71446599e-48 -1.49122990e-30] [-1.22821743e-63 5.47033899e-33 -8.69884107e-31] [ 2.92432198e-64 -1.07145361e-48 2.07115264e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.41278985e-11 -7.41278985e-11 -3.72651248e-11 1.59190434e-26 -8.38974124e-44 4.45770539e-59] energy per atom = -4.325873222485444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0