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_KimJungLee_2009_FeTiC__MO_110119204723_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 13:40:29 -30.459108 2.8996 BFGS: 1 13:40:29 -30.736227 2.7669 BFGS: 2 13:40:29 -31.032582 2.5924 BFGS: 3 13:40:29 -31.289868 2.4009 BFGS: 4 13:40:29 -31.510465 2.1911 BFGS: 5 13:40:29 -31.696935 1.9614 BFGS: 6 13:40:29 -31.851587 1.7105 BFGS: 7 13:40:29 -31.976298 1.4372 BFGS: 8 13:40:29 -32.072642 1.1413 BFGS: 9 13:40:29 -32.142400 0.8248 BFGS: 10 13:40:29 -32.188603 0.7273 BFGS: 11 13:40:29 -32.217828 0.8328 BFGS: 12 13:40:29 -32.242214 0.8245 BFGS: 13 13:40:29 -32.280062 0.6733 BFGS: 14 13:40:29 -32.317760 0.4433 BFGS: 15 13:40:29 -32.349707 0.3568 BFGS: 16 13:40:29 -32.368729 0.2078 BFGS: 17 13:40:29 -32.371059 0.1479 BFGS: 18 13:40:29 -32.372701 0.1554 BFGS: 19 13:40:29 -32.375046 0.2057 BFGS: 20 13:40:29 -32.378679 0.2300 BFGS: 21 13:40:29 -32.383806 0.2078 BFGS: 22 13:40:29 -32.389607 0.1822 BFGS: 23 13:40:29 -32.394087 0.1960 BFGS: 24 13:40:29 -32.396846 0.1615 BFGS: 25 13:40:29 -32.399798 0.1616 BFGS: 26 13:40:29 -32.403354 0.2013 BFGS: 27 13:40:29 -32.408151 0.2053 BFGS: 28 13:40:29 -32.412705 0.1925 BFGS: 29 13:40:29 -32.417304 0.1934 BFGS: 30 13:40:29 -32.424316 0.1910 BFGS: 31 13:40:29 -32.435211 0.1936 BFGS: 32 13:40:29 -32.451360 0.2079 BFGS: 33 13:40:29 -32.474216 0.2327 BFGS: 34 13:40:29 -32.505091 0.2870 BFGS: 35 13:40:29 -32.545019 0.3494 BFGS: 36 13:40:29 -32.594649 0.4121 BFGS: 37 13:40:29 -32.654195 0.4702 BFGS: 38 13:40:29 -32.723380 0.5176 BFGS: 39 13:40:29 -32.801548 0.5504 BFGS: 40 13:40:29 -32.887567 0.5673 BFGS: 41 13:40:29 -32.979945 0.5680 BFGS: 42 13:40:29 -33.077181 0.5530 BFGS: 43 13:40:29 -33.178084 0.5435 BFGS: 44 13:40:29 -33.280708 0.5524 BFGS: 45 13:40:29 -33.383504 0.5518 BFGS: 46 13:40:29 -33.483950 0.5363 BFGS: 47 13:40:29 -33.576950 0.4991 BFGS: 48 13:40:29 -33.648710 0.4376 BFGS: 49 13:40:29 -33.698359 0.3492 BFGS: 50 13:40:29 -33.725745 0.2263 BFGS: 51 13:40:29 -33.732544 0.1810 BFGS: 52 13:40:29 -33.736852 0.1723 BFGS: 53 13:40:29 -33.743464 0.0867 BFGS: 54 13:40:29 -33.744459 0.0306 BFGS: 55 13:40:29 -33.744626 0.0189 BFGS: 56 13:40:29 -33.744680 0.0038 BFGS: 57 13:40:29 -33.744683 0.0011 BFGS: 58 13:40:29 -33.744683 0.0001 BFGS: 59 13:40:29 -33.744683 0.0000 BFGS: 60 13:40:29 -33.744683 0.0000 BFGS: 61 13:40:29 -33.744683 0.0000 BFGS: 62 13:40:29 -33.744683 0.0000 Minimization converged after 62 steps. Maximum force component: 8.187362840104095e-10 eV/Angstrom Maximum stress component: 1.9692022779036364e-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] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 1.00000000e+00 5.00000000e-01] [7.50000000e-01 3.04345438e-11 5.00000000e-01]] cellpar = Cell([[4.71079272112938, -3.538148832728533e-35, 0.0], [1.8499625846409417e-34, 3.331033477811246, 0.0], [0.0, 0.0, 3.3310334774665185]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.18736284e-10 7.77358097e-10 0.00000000e+00] [-8.18736284e-10 -7.77358097e-10 0.00000000e+00] [-8.18736284e-10 7.77358097e-10 0.00000000e+00] [ 8.18736284e-10 -7.77358097e-10 0.00000000e+00]] stress = [ 1.40010796e-10 -2.22872426e-11 -1.96920228e-10 0.00000000e+00 0.00000000e+00 -6.28401848e-33] energy per atom = -5.6241138674585756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_cF12_225_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.