element(s): ['N'] AFLOW prototype label: A_tP4_136_f Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2482', '1.3389436', '0.092623864'] model name: MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.09262386 0.09262386 0. ]] spacegroup = 136 cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]] ========================================= Step Time Energy fmax BFGS: 0 15:09:02 -18.578516 3.983628 BFGS: 1 15:09:02 -15.693849 39.790601 BFGS: 2 15:09:02 -18.652180 1.663463 BFGS: 3 15:09:02 -18.682659 0.778518 BFGS: 4 15:09:02 -18.765092 1.423514 BFGS: 5 15:09:02 -18.826313 2.771903 BFGS: 6 15:09:02 -18.883541 3.520734 BFGS: 7 15:09:02 -18.940519 3.855666 BFGS: 8 15:09:02 -18.997101 3.895962 BFGS: 9 15:09:03 -19.051952 3.732860 BFGS: 10 15:09:03 -19.103524 3.446666 BFGS: 11 15:09:03 -19.150650 3.105955 BFGS: 12 15:09:03 -19.192815 2.761339 BFGS: 13 15:09:03 -19.230089 2.442992 BFGS: 14 15:09:03 -19.262884 2.163958 BFGS: 15 15:09:03 -19.291733 1.925918 BFGS: 16 15:09:03 -19.317161 1.724705 BFGS: 17 15:09:03 -19.339633 1.554096 BFGS: 18 15:09:04 -19.359540 1.407936 BFGS: 19 15:09:04 -19.377209 1.281010 BFGS: 20 15:09:04 -19.392943 1.170336 BFGS: 21 15:09:04 -19.407432 1.051392 BFGS: 22 15:09:04 -19.462518 1.138586 BFGS: 23 15:09:04 -19.504784 1.333013 BFGS: 24 15:09:04 -19.508664 0.067888 BFGS: 25 15:09:04 -19.508686 0.016772 BFGS: 26 15:09:04 -19.508723 0.047854 BFGS: 27 15:09:04 -19.508832 0.157571 BFGS: 28 15:09:04 -19.509081 0.316787 BFGS: 29 15:09:04 -19.509603 0.533687 BFGS: 30 15:09:05 -19.510380 0.696362 BFGS: 31 15:09:05 -19.511742 0.713084 BFGS: 32 15:09:05 -19.517181 0.564375 BFGS: 33 15:09:05 -19.519613 0.441842 BFGS: 34 15:09:05 -19.519886 0.239516 BFGS: 35 15:09:05 -19.520000 0.001308 BFGS: 36 15:09:05 -19.520000 0.000004 BFGS: 37 15:09:05 -19.520000 0.000000 Minimization converged after 37 steps. Maximum force component: 3.457634178971602e-11 eV/Angstrom Maximum stress component: 2.7845742496430137e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.06928026 0.06928026 0. ] [0.93071974 0.93071974 0. ] [0.43071974 0.56928026 0.5 ] [0.56928026 0.43071974 0.5 ]] cellpar = Cell([[5.613557449447339, 1.9764590276273076e-34, 1.2396966729340828e-31], [1.8373876673239797e-35, 5.613557449447338, 1.3910817078767356e-17], [2.4032402978374046e-32, 1.7724533716489384e-17, 6.129874674150093]]) forces = [[ 3.45763418e-11 3.45763418e-11 8.56827725e-29] [-3.45763418e-11 -3.45763418e-11 -8.56827725e-29] [-3.45763418e-11 3.45763418e-11 8.56827725e-29] [ 3.45763418e-11 -3.45763418e-11 -8.56827725e-29]] stress = [-2.78457425e-13 -2.78457425e-13 -9.17517281e-46 1.59562677e-29 1.09170275e-45 1.62812068e-61] energy per atom = -4.880000013373635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0