element(s): ['N'] AFLOW prototype label: A_oP2_51_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3041', '0.4598787', '0.18035076', '0.73032605'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.25 0. 0.73032605]] spacegroup = 51 cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]] ========================================= Step Time Energy fmax BFGS: 0 17:03:00 -3.193185 8.1434 BFGS: 1 17:03:00 -3.735380 6.7262 BFGS: 2 17:03:00 -4.131565 4.5552 BFGS: 3 17:03:00 -4.449114 3.0180 BFGS: 4 17:03:00 -4.607955 2.6128 BFGS: 5 17:03:00 -4.724615 2.2514 BFGS: 6 17:03:00 -4.828317 1.9351 BFGS: 7 17:03:00 -4.922550 1.6605 BFGS: 8 17:03:00 -5.006854 1.5270 BFGS: 9 17:03:00 -5.081014 1.3425 BFGS: 10 17:03:00 -5.145555 1.1482 BFGS: 11 17:03:00 -5.201424 0.9650 BFGS: 12 17:03:00 -5.249692 0.8013 BFGS: 13 17:03:00 -5.291392 0.6595 BFGS: 14 17:03:00 -5.327452 0.5562 BFGS: 15 17:03:00 -5.358682 0.4748 BFGS: 16 17:03:00 -5.385775 0.4051 BFGS: 17 17:03:00 -5.409321 0.3456 BFGS: 18 17:03:00 -5.429885 0.3031 BFGS: 19 17:03:00 -5.450552 0.3859 BFGS: 20 17:03:00 -5.479491 0.6321 BFGS: 21 17:03:00 -5.518080 0.6781 BFGS: 22 17:03:00 -5.535928 0.1927 BFGS: 23 17:03:00 -5.536808 0.1895 BFGS: 24 17:03:00 -5.544826 0.3031 BFGS: 25 17:03:00 -5.550888 0.4899 BFGS: 26 17:03:00 -5.556057 0.5744 BFGS: 27 17:03:00 -5.560681 0.5903 BFGS: 28 17:03:00 -5.564836 0.5610 BFGS: 29 17:03:00 -5.568509 0.5042 BFGS: 30 17:03:00 -5.571967 0.4335 BFGS: 31 17:03:00 -5.576644 0.3775 BFGS: 32 17:03:00 -5.583667 0.2832 BFGS: 33 17:03:00 -5.586992 0.2119 BFGS: 34 17:03:00 -5.587188 0.1127 BFGS: 35 17:03:00 -5.587264 0.0009 BFGS: 36 17:03:00 -5.587264 0.0000 BFGS: 37 17:03:00 -5.587264 0.0000 Minimization converged after 37 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.2355024119152062e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 9.25231654e-35 7.42379224e-01] [7.50000000e-01 0.00000000e+00 2.57620776e-01]] cellpar = Cell([[10.187834575026658, -1.0286190793449534e-34, 0.0], [1.3197829150399213e-34, 5.947090100641612, 0.0], [0.0, 0.0, 1.2050633625408633]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.05047889e-101 2.70056880e-101 3.23550241e-012 0.00000000e+000 0.00000000e+000 -1.73998203e-083] energy per atom = -2.7936320450113024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0