element(s): ['Cr', 'Fe'] 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: ['4.2585', '1.7126923'] model name: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.25] [0. 0. 0.5 ]] spacegroup = 139 cell = [[4.2585, 0, 0], [0, 4.2585, 0], [0, 0, 7.2935]] ========================================= Step Time Energy fmax BFGS: 0 03:42:02 -26.740275 3.3755 BFGS: 1 03:42:02 -27.128454 3.2408 BFGS: 2 03:42:02 -27.507898 3.0825 BFGS: 3 03:42:02 -27.862963 2.9053 BFGS: 4 03:42:02 -28.192494 2.7092 BFGS: 5 03:42:02 -28.495260 2.4929 BFGS: 6 03:42:02 -28.769866 2.2583 BFGS: 7 03:42:02 -29.014908 2.0058 BFGS: 8 03:42:02 -29.228971 1.7367 BFGS: 9 03:42:02 -29.411461 1.4669 BFGS: 10 03:42:02 -29.563119 1.2052 BFGS: 11 03:42:02 -29.684800 0.9492 BFGS: 12 03:42:02 -29.777355 0.7007 BFGS: 13 03:42:02 -29.841569 0.4576 BFGS: 14 03:42:02 -29.878252 0.2209 BFGS: 15 03:42:02 -29.888510 0.0647 BFGS: 16 03:42:02 -29.888585 0.0678 BFGS: 17 03:42:02 -29.889626 0.0916 BFGS: 18 03:42:02 -29.892816 0.1532 BFGS: 19 03:42:02 -29.896012 0.1996 BFGS: 20 03:42:02 -29.899368 0.2362 BFGS: 21 03:42:02 -29.902837 0.2664 BFGS: 22 03:42:02 -29.906364 0.2888 BFGS: 23 03:42:02 -29.909870 0.3046 BFGS: 24 03:42:02 -29.913344 0.3131 BFGS: 25 03:42:02 -29.916787 0.3129 BFGS: 26 03:42:02 -29.920314 0.3041 BFGS: 27 03:42:02 -29.924009 0.3031 BFGS: 28 03:42:03 -29.928237 0.2947 BFGS: 29 03:42:03 -29.933508 0.2721 BFGS: 30 03:42:03 -29.940437 0.2240 BFGS: 31 03:42:03 -29.949825 0.1106 BFGS: 32 03:42:03 -29.953909 0.0269 BFGS: 33 03:42:03 -29.954959 0.0127 BFGS: 34 03:42:03 -29.955036 0.0040 BFGS: 35 03:42:03 -29.955041 0.0005 BFGS: 36 03:42:03 -29.955041 0.0000 BFGS: 37 03:42:03 -29.955041 0.0000 BFGS: 38 03:42:03 -29.955041 0.0000 BFGS: 39 03:42:03 -29.955041 0.0000 Minimization converged after 39 steps. Maximum force component: 1.4788932239566287e-30 eV/Angstrom Maximum stress component: 7.65391244012139e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe'] 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 6.57404107e-33 2.50000000e-01] [8.96794322e-34 5.00000000e-01 7.50000000e-01] [5.00000000e-01 3.28702053e-33 7.50000000e-01] [0.00000000e+00 1.31480821e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.749885805995923, 6.669483711965111e-37, 1.5484248297249994e-32], [2.3700566367742952e-36, 3.749885805995925, -7.499060729419293e-17], [-9.388849080363026e-34, -1.4545019697545199e-16, 7.498879532088327]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.15552278e-32 -1.07568726e-47 5.54584959e-31] [ 5.77761389e-33 2.86849935e-47 -1.47889322e-30] [ 1.62495391e-33 -2.06173391e-47 1.06295450e-30] [-4.73944889e-33 7.17124838e-48 -3.69723306e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 4.42295505e-11 4.42295505e-11 7.65391244e-11 -4.91046620e-27 -4.38334890e-34 -1.73823513e-63] energy per atom = -3.714628481842453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0