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_Lee_2006_FeC__MO_856956178669_001 ==== 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 16:42:59 -30.997394 2.934630 BFGS: 1 16:42:59 -31.284276 2.791303 BFGS: 2 16:42:59 -31.559999 2.223489 BFGS: 3 16:42:59 -31.754116 2.010007 BFGS: 4 16:42:59 -31.937273 1.854334 BFGS: 5 16:43:00 -32.102887 1.849202 BFGS: 6 16:43:00 -32.239905 1.905692 BFGS: 7 16:43:00 -32.345466 1.843061 BFGS: 8 16:43:00 -32.424244 1.798614 BFGS: 9 16:43:00 -32.587495 0.689842 BFGS: 10 16:43:00 -32.670595 0.805550 BFGS: 11 16:43:00 -32.721293 1.929145 BFGS: 12 16:43:01 -32.718017 1.452584 BFGS: 13 16:43:01 -32.742730 0.605622 BFGS: 14 16:43:01 -32.771973 0.979305 BFGS: 15 16:43:01 -32.786651 0.961939 BFGS: 16 16:43:01 -32.801875 0.341821 BFGS: 17 16:43:01 -32.810372 0.329022 BFGS: 18 16:43:01 -32.814393 0.128097 BFGS: 19 16:43:01 -32.815526 0.147535 BFGS: 20 16:43:02 -32.816545 0.087922 BFGS: 21 16:43:02 -32.816604 0.030913 BFGS: 22 16:43:02 -32.816616 0.025279 BFGS: 23 16:43:02 -32.816625 0.027410 BFGS: 24 16:43:02 -32.816655 0.034929 BFGS: 25 16:43:02 -32.816368 0.273062 BFGS: 26 16:43:02 -32.816667 0.024146 BFGS: 27 16:43:02 -32.816673 0.021710 BFGS: 28 16:43:03 -32.816686 0.015846 BFGS: 29 16:43:03 -32.816685 0.016260 BFGS: 30 16:43:03 -32.816688 0.012841 BFGS: 31 16:43:03 -32.816652 0.102998 BFGS: 32 16:43:03 -32.816688 0.001782 BFGS: 33 16:43:03 -32.816688 0.000747 BFGS: 34 16:43:03 -32.816688 0.000001 BFGS: 35 16:43:03 -32.816688 0.000000 BFGS: 36 16:43:04 -32.816688 0.000000 BFGS: 37 16:43:04 -32.816688 0.000000 Minimization converged after 37 steps. Maximum force component: 2.9648328436424065e-09 eV/Angstrom Maximum stress component: 2.3707564596602434e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.49571431e-01 6.36204374e-01 5.61886300e-36] [7.50428569e-01 3.63795626e-01 0.00000000e+00] [2.50428569e-01 1.36204374e-01 5.00000000e-01] [7.49571431e-01 8.63795626e-01 5.00000000e-01]] cellpar = Cell([[4.281175718185361, -1.7155275704581707e-36, 0.0], [-2.854463752119164e-35, 4.446690254022123, 0.0], [0.0, 0.0, 3.029702624954734]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.96483284e-09 -3.65461628e-11 0.00000000e+00] [ 2.96483284e-09 3.65461628e-11 -1.49375872e-31] [ 2.96483284e-09 -3.65461628e-11 1.49375872e-31] [-2.96483284e-09 3.65461628e-11 0.00000000e+00]] stress = [-2.37075646e-10 1.54642756e-10 2.05462243e-10 0.00000000e+00 0.00000000e+00 5.17977046e-33] energy per atom = -5.4694480724763075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0