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: MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 ==== 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 18:17:05 -33.837522 1.3623 BFGS: 1 18:17:05 -33.877908 1.3196 BFGS: 2 18:17:05 -33.972319 1.2061 BFGS: 3 18:17:05 -34.053726 1.0867 BFGS: 4 18:17:05 -34.122095 0.9617 BFGS: 5 18:17:05 -34.177537 0.8314 BFGS: 6 18:17:05 -34.220374 0.6966 BFGS: 7 18:17:05 -34.253523 0.6845 BFGS: 8 18:17:05 -34.279520 0.5219 BFGS: 9 18:17:05 -34.294059 0.3314 BFGS: 10 18:17:05 -34.302576 0.3974 BFGS: 11 18:17:05 -34.314756 0.4519 BFGS: 12 18:17:05 -34.329444 0.4818 BFGS: 13 18:17:05 -34.346846 0.4922 BFGS: 14 18:17:05 -34.366538 0.4879 BFGS: 15 18:17:06 -34.387808 0.4735 BFGS: 16 18:17:06 -34.409817 0.4537 BFGS: 17 18:17:06 -34.431779 0.4327 BFGS: 18 18:17:06 -34.453147 0.4140 BFGS: 19 18:17:06 -34.473708 0.3994 BFGS: 20 18:17:06 -34.493517 0.3897 BFGS: 21 18:17:06 -34.512781 0.3844 BFGS: 22 18:17:06 -34.530602 0.3875 BFGS: 23 18:17:06 -34.549739 0.3863 BFGS: 24 18:17:06 -34.568743 0.3866 BFGS: 25 18:17:06 -34.587779 0.3866 BFGS: 26 18:17:06 -34.607647 0.3818 BFGS: 27 18:17:06 -34.628031 0.3721 BFGS: 28 18:17:06 -34.648876 0.3562 BFGS: 29 18:17:06 -34.669780 0.3338 BFGS: 30 18:17:06 -34.690326 0.3043 BFGS: 31 18:17:06 -34.709890 0.2681 BFGS: 32 18:17:06 -34.727663 0.2267 BFGS: 33 18:17:06 -34.742873 0.1830 BFGS: 34 18:17:06 -34.755028 0.1411 BFGS: 35 18:17:06 -34.764138 0.1052 BFGS: 36 18:17:06 -34.770731 0.0787 BFGS: 37 18:17:06 -34.775658 0.0633 BFGS: 38 18:17:06 -34.779816 0.0586 BFGS: 39 18:17:06 -34.783987 0.0625 BFGS: 40 18:17:06 -34.789192 0.0646 BFGS: 41 18:17:06 -34.795644 0.0697 BFGS: 42 18:17:06 -34.803539 0.0765 BFGS: 43 18:17:06 -34.812753 0.0835 BFGS: 44 18:17:06 -34.822961 0.0878 BFGS: 45 18:17:06 -34.833518 0.0869 BFGS: 46 18:17:06 -34.843599 0.0823 BFGS: 47 18:17:06 -34.852778 0.0741 BFGS: 48 18:17:06 -34.860833 0.0689 BFGS: 49 18:17:06 -34.868499 0.0710 BFGS: 50 18:17:06 -34.874391 0.0339 BFGS: 51 18:17:06 -34.875715 0.0074 BFGS: 52 18:17:06 -34.875738 0.0026 BFGS: 53 18:17:06 -34.875739 0.0003 BFGS: 54 18:17:06 -34.875739 0.0000 BFGS: 55 18:17:06 -34.875739 0.0000 BFGS: 56 18:17:06 -34.875739 0.0000 BFGS: 57 18:17:06 -34.875739 0.0000 Minimization converged after 57 steps. Maximum force component: 5.282475443948515e-32 eV/Angstrom Maximum stress component: 8.569688502623253e-12 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] [2.02752241e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.44044869e-32 7.50000000e-01] [4.23350363e-49 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.23560840e-33]] cellpar = Cell([[4.040552611536456, -2.7631162896670493e-36, -1.249082751616517e-32], [8.06927420639245e-37, 4.040552611536456, 9.500592368552259e-17], [5.5409341075143146e-33, 1.5271779046114013e-16, 5.714204302687759]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.12236637e-65 3.50181957e-33 5.28247544e-32] [-3.41475551e-65 5.44727489e-33 -3.52165030e-32] [-1.28065181e-65 -3.89091063e-33 -1.32061886e-32] [-1.06843391e-69 -5.35000212e-33 -1.25795143e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 8.56968850e-12 8.56968850e-12 6.63641997e-12 -3.25263373e-27 2.66927878e-34 -1.40111723e-49] energy per atom = -4.359467404686331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tI8_139_ad_b, while relaxed is A3B_cF16_225_ac_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.