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 17:24:18 22.868001 1.144582 BFGS: 1 17:24:18 22.789151 1.183911 BFGS: 2 17:24:18 22.547828 1.281149 BFGS: 3 17:24:18 22.311334 1.346328 BFGS: 4 17:24:18 22.083099 1.381886 BFGS: 5 17:24:18 21.866897 1.389436 BFGS: 6 17:24:18 21.665095 1.370700 BFGS: 7 17:24:18 21.478939 1.327445 BFGS: 8 17:24:18 21.308779 1.261488 BFGS: 9 17:24:18 21.154133 1.174833 BFGS: 10 17:24:18 21.013547 1.069916 BFGS: 11 17:24:18 20.884285 0.949956 BFGS: 12 17:24:18 20.761982 1.025452 BFGS: 13 17:24:18 20.640648 1.196144 BFGS: 14 17:24:18 20.513604 1.379899 BFGS: 15 17:24:18 20.375353 1.577386 BFGS: 16 17:24:18 20.223298 1.787439 BFGS: 17 17:24:18 20.058206 2.008198 BFGS: 18 17:24:18 19.883630 2.238550 BFGS: 19 17:24:18 19.704867 2.479089 BFGS: 20 17:24:18 19.525742 2.730875 BFGS: 21 17:24:18 19.346486 2.993456 BFGS: 22 17:24:18 19.167328 3.266348 BFGS: 23 17:24:18 18.988525 3.549062 BFGS: 24 17:24:18 18.810374 3.841107 BFGS: 25 17:24:18 18.633212 4.142007 BFGS: 26 17:24:18 18.457419 4.451301 BFGS: 27 17:24:18 18.283421 4.768554 BFGS: 28 17:24:19 18.111682 5.093355 BFGS: 29 17:24:19 17.942709 5.425326 BFGS: 30 17:24:19 17.777043 5.764114 BFGS: 31 17:24:19 17.615254 6.109389 BFGS: 32 17:24:19 17.457930 6.460839 BFGS: 33 17:24:19 17.305669 6.818150 BFGS: 34 17:24:19 17.159057 7.180981 BFGS: 35 17:24:19 17.018649 7.548930 BFGS: 36 17:24:19 16.884940 7.921524 BFGS: 37 17:24:19 16.758321 8.298145 BFGS: 38 17:24:19 16.639022 8.677955 BFGS: 39 17:24:19 16.549414 5.913351 BFGS: 40 17:24:19 16.558646 8.784172 BFGS: 41 17:24:19 16.510228 8.766394 BFGS: 42 17:24:19 21.541184 130.857390 BFGS: 43 17:24:19 16.242018 5.629873 BFGS: 44 17:24:19 16.078511 5.150672 BFGS: 45 17:24:19 15.622280 3.646123 BFGS: 46 17:24:19 15.295665 2.295890 BFGS: 47 17:24:19 15.083246 1.122134 BFGS: 48 17:24:19 14.970713 0.446915 BFGS: 49 17:24:19 14.943941 0.356845 BFGS: 50 17:24:19 14.943457 0.317389 BFGS: 51 17:24:19 14.943375 0.227096 BFGS: 52 17:24:19 14.943303 0.053511 BFGS: 53 17:24:19 14.943295 0.004065 BFGS: 54 17:24:19 14.943295 0.000989 BFGS: 55 17:24:19 14.943295 0.000138 BFGS: 56 17:24:19 14.943295 0.000004 BFGS: 57 17:24:19 14.943295 0.000000 BFGS: 58 17:24:19 14.943295 0.000000 Minimization converged after 58 steps. Maximum force component: 5.424431112621698e-10 eV/Angstrom Maximum stress component: 5.1178230369274593e-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 = [[ 5.42443111e-10 5.42443111e-10 5.42443111e-10] [-5.42443111e-10 -5.42443111e-10 5.42443111e-10] [-5.42443111e-10 5.42443111e-10 -5.42443111e-10] [ 5.42443111e-10 -5.42443111e-10 -5.42443111e-10] [ 5.42443111e-10 5.42443111e-10 5.42443111e-10] [-5.42443111e-10 -5.42443111e-10 5.42443111e-10] [-5.42443111e-10 5.42443111e-10 -5.42443111e-10] [ 5.42443111e-10 -5.42443111e-10 -5.42443111e-10]] stress = [-5.11782304e-11 -5.11782304e-11 -5.11782304e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.867911812812886 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0