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_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 16:42:58 -30.459108 2.899611 BFGS: 1 16:42:59 -30.736227 2.766894 BFGS: 2 16:42:59 -31.032582 2.592403 BFGS: 3 16:42:59 -31.289868 2.400888 BFGS: 4 16:42:59 -31.510465 2.191054 BFGS: 5 16:42:59 -31.696935 1.961419 BFGS: 6 16:43:00 -31.851587 1.710500 BFGS: 7 16:43:00 -31.976298 1.437180 BFGS: 8 16:43:00 -32.072642 1.141316 BFGS: 9 16:43:00 -32.142400 0.824796 BFGS: 10 16:43:00 -32.188603 0.727320 BFGS: 11 16:43:00 -32.217828 0.832832 BFGS: 12 16:43:01 -32.242214 0.824459 BFGS: 13 16:43:01 -32.280062 0.673327 BFGS: 14 16:43:01 -32.317760 0.443305 BFGS: 15 16:43:01 -32.349707 0.356846 BFGS: 16 16:43:01 -32.368729 0.207761 BFGS: 17 16:43:01 -32.371059 0.147910 BFGS: 18 16:43:02 -32.372701 0.155393 BFGS: 19 16:43:02 -32.375046 0.205716 BFGS: 20 16:43:02 -32.378679 0.230046 BFGS: 21 16:43:02 -32.383806 0.207818 BFGS: 22 16:43:02 -32.389607 0.182232 BFGS: 23 16:43:03 -32.394087 0.195994 BFGS: 24 16:43:03 -32.396846 0.161497 BFGS: 25 16:43:03 -32.399798 0.161592 BFGS: 26 16:43:03 -32.403354 0.201289 BFGS: 27 16:43:03 -32.408151 0.205346 BFGS: 28 16:43:03 -32.412705 0.192516 BFGS: 29 16:43:04 -32.417304 0.193374 BFGS: 30 16:43:04 -32.424316 0.190970 BFGS: 31 16:43:04 -32.435211 0.193617 BFGS: 32 16:43:04 -32.451360 0.207903 BFGS: 33 16:43:04 -32.474216 0.232689 BFGS: 34 16:43:04 -32.505091 0.287032 BFGS: 35 16:43:05 -32.545019 0.349399 BFGS: 36 16:43:05 -32.594649 0.412077 BFGS: 37 16:43:05 -32.654195 0.470227 BFGS: 38 16:43:05 -32.723380 0.517619 BFGS: 39 16:43:05 -32.801548 0.550439 BFGS: 40 16:43:06 -32.887567 0.567322 BFGS: 41 16:43:06 -32.979945 0.567951 BFGS: 42 16:43:06 -33.077181 0.553029 BFGS: 43 16:43:06 -33.178084 0.543479 BFGS: 44 16:43:06 -33.280708 0.552378 BFGS: 45 16:43:07 -33.383504 0.551786 BFGS: 46 16:43:07 -33.483950 0.536338 BFGS: 47 16:43:07 -33.576950 0.499119 BFGS: 48 16:43:07 -33.648710 0.437646 BFGS: 49 16:43:07 -33.698359 0.349212 BFGS: 50 16:43:07 -33.725745 0.226327 BFGS: 51 16:43:08 -33.732544 0.180976 BFGS: 52 16:43:08 -33.736852 0.172310 BFGS: 53 16:43:08 -33.743464 0.086664 BFGS: 54 16:43:08 -33.744459 0.030614 BFGS: 55 16:43:08 -33.744626 0.018938 BFGS: 56 16:43:09 -33.744680 0.003805 BFGS: 57 16:43:09 -33.744683 0.001086 BFGS: 58 16:43:09 -33.744683 0.000144 BFGS: 59 16:43:09 -33.744683 0.000007 BFGS: 60 16:43:09 -33.744683 0.000001 BFGS: 61 16:43:09 -33.744683 0.000000 BFGS: 62 16:43:10 -33.744683 0.000000 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.