element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP6_58_a_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25388226 0.65830555 0. ]] spacegroup = 58 cell = [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]] ========================================= Step Time Energy fmax BFGS: 0 18:15:21 -21.218574 2.495283 BFGS: 1 18:15:21 -21.487016 2.467169 BFGS: 2 18:15:21 -21.840872 2.424727 BFGS: 3 18:15:21 -22.178784 2.374151 BFGS: 4 18:15:21 -22.503003 2.311558 BFGS: 5 18:15:21 -22.811482 2.232309 BFGS: 6 18:15:21 -23.099321 2.130151 BFGS: 7 18:15:21 -23.359367 1.997759 BFGS: 8 18:15:21 -23.583526 1.829674 BFGS: 9 18:15:22 -23.764794 1.623201 BFGS: 10 18:15:22 -23.899841 1.380933 BFGS: 11 18:15:22 -23.992034 1.114236 BFGS: 12 18:15:22 -24.053491 0.844839 BFGS: 13 18:15:22 -24.101655 0.711325 BFGS: 14 18:15:22 -24.148289 0.725854 BFGS: 15 18:15:22 -24.194619 0.633726 BFGS: 16 18:15:22 -24.234645 0.436488 BFGS: 17 18:15:22 -24.257151 0.459927 BFGS: 18 18:15:22 -24.266820 0.421445 BFGS: 19 18:15:22 -24.283317 0.276612 BFGS: 20 18:15:22 -24.296307 0.254365 BFGS: 21 18:15:22 -24.310828 0.231340 BFGS: 22 18:15:22 -24.318242 0.137611 BFGS: 23 18:15:22 -24.321272 0.104817 BFGS: 24 18:15:22 -24.325223 0.147039 BFGS: 25 18:15:22 -24.340634 0.227060 BFGS: 26 18:15:22 -24.348290 0.194682 BFGS: 27 18:15:22 -24.349840 0.162323 BFGS: 28 18:15:22 -24.351021 0.145229 BFGS: 29 18:15:22 -24.358476 0.109343 BFGS: 30 18:15:22 -24.361256 0.084471 BFGS: 31 18:15:22 -24.362583 0.041458 BFGS: 32 18:15:22 -24.362713 0.035206 BFGS: 33 18:15:22 -24.362900 0.025242 BFGS: 34 18:15:23 -24.362961 0.011562 BFGS: 35 18:15:23 -24.362976 0.001899 BFGS: 36 18:15:23 -24.362977 0.000285 BFGS: 37 18:15:23 -24.362977 0.000033 BFGS: 38 18:15:23 -24.362977 0.000004 BFGS: 39 18:15:23 -24.362977 0.000000 BFGS: 40 18:15:23 -24.362977 0.000000 Minimization converged after 40 steps. Maximum force component: 3.841366042555563e-09 eV/Angstrom Maximum stress component: 6.49979368321009e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.22886551 0.61749849 0. ] [0.77113449 0.38250151 0. ] [0.27113449 0.11749849 0.5 ] [0.72886551 0.88250151 0.5 ]] cellpar = Cell([[3.7831116816783332, -5.848352073106713e-36, 0.0], [-4.655351771862799e-35, 4.764403124224015, 0.0], [0.0, 0.0, 3.212848170388363]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.84136604e-09 1.81803650e-09 0.00000000e+00] [ 3.84136604e-09 -1.81803650e-09 0.00000000e+00] [ 3.84136604e-09 1.81803650e-09 0.00000000e+00] [-3.84136604e-09 -1.81803650e-09 0.00000000e+00]] stress = [-6.49979368e-10 1.40549883e-10 1.82986224e-10 0.00000000e+00 0.00000000e+00 -8.52919837e-45] energy per atom = -4.060496113332902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0