element(s): ['N'] AFLOW prototype label: A_cI8_199_a Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8018', '0.66473467'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.16473467 0.16473467 0.16473467]] spacegroup = 199 cell = [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]] ========================================= Step Time Energy fmax BFGS: 0 16:32:39 22.868001 1.144582 BFGS: 1 16:32:39 22.789151 1.183911 BFGS: 2 16:32:39 22.547828 1.281148 BFGS: 3 16:32:39 22.311334 1.346328 BFGS: 4 16:32:39 22.083099 1.381888 BFGS: 5 16:32:39 21.866897 1.389435 BFGS: 6 16:32:39 21.665095 1.370700 BFGS: 7 16:32:39 21.478939 1.327446 BFGS: 8 16:32:39 21.308779 1.261490 BFGS: 9 16:32:39 21.154133 1.174836 BFGS: 10 16:32:39 21.013548 1.069918 BFGS: 11 16:32:39 20.884287 0.949953 BFGS: 12 16:32:39 20.761983 1.025453 BFGS: 13 16:32:39 20.640650 1.196146 BFGS: 14 16:32:39 20.513605 1.379898 BFGS: 15 16:32:40 20.375355 1.577386 BFGS: 16 16:32:40 20.223300 1.787445 BFGS: 17 16:32:40 20.058207 2.008202 BFGS: 18 16:32:40 19.883630 2.238552 BFGS: 19 16:32:40 19.704868 2.479090 BFGS: 20 16:32:40 19.525745 2.730877 BFGS: 21 16:32:40 19.346490 2.993458 BFGS: 22 16:32:40 19.167332 3.266352 BFGS: 23 16:32:40 18.988529 3.549066 BFGS: 24 16:32:40 18.810377 3.841111 BFGS: 25 16:32:40 18.633214 4.142008 BFGS: 26 16:32:40 18.457420 4.451296 BFGS: 27 16:32:40 18.283418 4.768542 BFGS: 28 16:32:40 18.111676 5.093338 BFGS: 29 16:32:40 17.942698 5.425310 BFGS: 30 16:32:40 17.777025 5.764105 BFGS: 31 16:32:40 17.615227 6.109374 BFGS: 32 16:32:40 17.457893 6.460803 BFGS: 33 16:32:40 17.305619 6.818084 BFGS: 34 16:32:40 17.158992 7.180895 BFGS: 35 16:32:40 17.018567 7.548838 BFGS: 36 16:32:40 16.884838 7.921403 BFGS: 37 16:32:40 16.758195 8.297986 BFGS: 38 16:32:40 16.638869 8.677773 BFGS: 39 16:32:40 16.549294 5.906547 BFGS: 40 16:32:40 16.558555 8.783635 BFGS: 41 16:32:40 16.510149 8.765942 BFGS: 42 16:32:40 21.521538 130.553630 BFGS: 43 16:32:40 16.242381 5.668838 BFGS: 44 16:32:40 16.079215 5.183463 BFGS: 45 16:32:40 15.622491 3.654500 BFGS: 46 16:32:40 15.295658 2.282804 BFGS: 47 16:32:40 15.083204 1.093545 BFGS: 48 16:32:40 14.970720 0.446608 BFGS: 49 16:32:40 14.943979 0.385101 BFGS: 50 16:32:40 14.943477 0.337720 BFGS: 51 16:32:40 14.943384 0.238651 BFGS: 52 16:32:40 14.943304 0.056522 BFGS: 53 16:32:40 14.943295 0.004101 BFGS: 54 16:32:40 14.943295 0.001073 BFGS: 55 16:32:40 14.943295 0.000150 BFGS: 56 16:32:40 14.943295 0.000004 BFGS: 57 16:32:40 14.943295 0.000000 BFGS: 58 16:32:40 14.943295 0.000000 Minimization converged after 58 steps. Maximum force component: 6.001970991968236e-10 eV/Angstrom Maximum stress component: 5.817282344561963e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.18378745 0.18378745 0.18378745] [0.31621255 0.81621255 0.68378745] [0.81621255 0.68378745 0.31621255] [0.68378745 0.31621255 0.81621255] [0.68378745 0.68378745 0.68378745] [0.81621255 0.31621255 0.18378745] [0.31621255 0.18378745 0.81621255] [0.18378745 0.81621255 0.31621255]] cellpar = Cell([3.0255061649646593, 3.0255061649646593, 3.0255061649646593]) forces = [[ 6.00197099e-10 6.00197099e-10 6.00197099e-10] [-6.00197099e-10 -6.00197099e-10 6.00197099e-10] [-6.00197099e-10 6.00197099e-10 -6.00197099e-10] [ 6.00197099e-10 -6.00197099e-10 -6.00197099e-10] [ 6.00197099e-10 6.00197099e-10 6.00197099e-10] [-6.00197099e-10 -6.00197099e-10 6.00197099e-10] [-6.00197099e-10 6.00197099e-10 -6.00197099e-10] [ 6.00197099e-10 -6.00197099e-10 -6.00197099e-10]] stress = [-5.81728234e-11 -5.81728234e-11 -5.81728234e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.8679118293301225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0