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_KimLee_2008_TiN__MO_070542625990_002 ==== 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 18:19:32 22.868001 1.1446 BFGS: 1 18:19:32 22.789151 1.1839 BFGS: 2 18:19:32 22.547828 1.2811 BFGS: 3 18:19:32 22.311334 1.3463 BFGS: 4 18:19:32 22.083099 1.3819 BFGS: 5 18:19:32 21.866897 1.3894 BFGS: 6 18:19:32 21.665095 1.3707 BFGS: 7 18:19:32 21.478939 1.3274 BFGS: 8 18:19:32 21.308779 1.2615 BFGS: 9 18:19:32 21.154133 1.1748 BFGS: 10 18:19:32 21.013547 1.0699 BFGS: 11 18:19:32 20.884285 0.9500 BFGS: 12 18:19:32 20.761982 1.0255 BFGS: 13 18:19:32 20.640648 1.1961 BFGS: 14 18:19:32 20.513604 1.3799 BFGS: 15 18:19:32 20.375353 1.5774 BFGS: 16 18:19:32 20.223298 1.7874 BFGS: 17 18:19:32 20.058206 2.0082 BFGS: 18 18:19:32 19.883630 2.2386 BFGS: 19 18:19:32 19.704867 2.4791 BFGS: 20 18:19:32 19.525742 2.7309 BFGS: 21 18:19:32 19.346486 2.9935 BFGS: 22 18:19:32 19.167328 3.2663 BFGS: 23 18:19:32 18.988525 3.5491 BFGS: 24 18:19:32 18.810374 3.8411 BFGS: 25 18:19:32 18.633212 4.1420 BFGS: 26 18:19:32 18.457419 4.4513 BFGS: 27 18:19:32 18.283421 4.7686 BFGS: 28 18:19:32 18.111682 5.0934 BFGS: 29 18:19:32 17.942709 5.4253 BFGS: 30 18:19:32 17.777043 5.7641 BFGS: 31 18:19:32 17.615254 6.1094 BFGS: 32 18:19:32 17.457930 6.4608 BFGS: 33 18:19:32 17.305669 6.8182 BFGS: 34 18:19:32 17.159057 7.1810 BFGS: 35 18:19:32 17.018649 7.5489 BFGS: 36 18:19:32 16.884940 7.9215 BFGS: 37 18:19:32 16.758321 8.2981 BFGS: 38 18:19:32 16.639022 8.6780 BFGS: 39 18:19:32 16.549414 5.9134 BFGS: 40 18:19:32 16.558646 8.7842 BFGS: 41 18:19:32 16.510228 8.7664 BFGS: 42 18:19:32 21.541184 130.8574 BFGS: 43 18:19:32 16.242018 5.6299 BFGS: 44 18:19:32 16.078511 5.1507 BFGS: 45 18:19:32 15.622280 3.6461 BFGS: 46 18:19:32 15.295665 2.2959 BFGS: 47 18:19:32 15.083246 1.1221 BFGS: 48 18:19:32 14.970713 0.4469 BFGS: 49 18:19:32 14.943941 0.3568 BFGS: 50 18:19:32 14.943457 0.3174 BFGS: 51 18:19:32 14.943375 0.2271 BFGS: 52 18:19:32 14.943303 0.0535 BFGS: 53 18:19:32 14.943295 0.0041 BFGS: 54 18:19:32 14.943295 0.0010 BFGS: 55 18:19:32 14.943295 0.0001 BFGS: 56 18:19:32 14.943295 0.0000 BFGS: 57 18:19:32 14.943295 0.0000 BFGS: 58 18:19:32 14.943295 0.0000 Minimization converged after 58 steps. Maximum force component: 5.421780223853941e-10 eV/Angstrom Maximum stress component: 5.117762570631765e-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([3.0255063239291036, 3.0255063239291036, 3.0255063239291036]) forces = [[ 5.42178022e-10 5.42178022e-10 5.42178022e-10] [-5.42178022e-10 -5.42178022e-10 5.42178022e-10] [-5.42178022e-10 5.42178022e-10 -5.42178022e-10] [ 5.42178022e-10 -5.42178022e-10 -5.42178022e-10] [ 5.42178022e-10 5.42178022e-10 5.42178022e-10] [-5.42178022e-10 -5.42178022e-10 5.42178022e-10] [-5.42178022e-10 5.42178022e-10 -5.42178022e-10] [ 5.42178022e-10 -5.42178022e-10 -5.42178022e-10]] stress = [-5.11776257e-11 -5.11776257e-11 -5.11776257e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.8679118128128829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0