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_KimLee_2008_TiN__MO_070542625990_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 0.194202 3.3573 BFGS: 1 17:03:00 0.058134 2.9873 BFGS: 2 17:03:00 -0.072559 1.8222 BFGS: 3 17:03:00 -0.155827 1.5335 BFGS: 4 17:03:00 -0.219292 1.2866 BFGS: 5 17:03:00 -0.276533 1.0771 BFGS: 6 17:03:00 -0.327403 0.9005 BFGS: 7 17:03:00 -0.371284 0.7521 BFGS: 8 17:03:00 -0.408295 0.6275 BFGS: 9 17:03:00 -0.439090 0.5231 BFGS: 10 17:03:00 -0.464538 0.4358 BFGS: 11 17:03:00 -0.485509 0.3628 BFGS: 12 17:03:00 -0.502786 0.3018 BFGS: 13 17:03:00 -0.517031 0.2509 BFGS: 14 17:03:00 -0.528792 0.2085 BFGS: 15 17:03:00 -0.544934 0.9487 BFGS: 16 17:03:00 -0.584581 0.0438 BFGS: 17 17:03:00 -0.584605 0.0257 BFGS: 18 17:03:00 -0.584624 0.0153 BFGS: 19 17:03:00 -0.584628 0.0153 BFGS: 20 17:03:00 -0.584683 0.0458 BFGS: 21 17:03:00 -0.584779 0.0787 BFGS: 22 17:03:00 -0.585024 0.1152 BFGS: 23 17:03:00 -0.585385 0.1223 BFGS: 24 17:03:00 -0.585703 0.1085 BFGS: 25 17:03:00 -0.585962 0.0892 BFGS: 26 17:03:00 -0.586161 0.0703 BFGS: 27 17:03:00 -0.586308 0.0538 BFGS: 28 17:03:00 -0.586415 0.0405 BFGS: 29 17:03:01 -0.586580 0.0164 BFGS: 30 17:03:01 -0.586677 0.0001 BFGS: 31 17:03:01 -0.586677 0.0000 BFGS: 32 17:03:01 -0.586677 0.0000 Minimization converged after 32 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.226345303800787e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N'] basis = [[2.50000000e-01 2.32279520e-35 7.51776707e-01] [7.50000000e-01 0.00000000e+00 2.48223293e-01]] cellpar = Cell([[9.237963169896119, 1.8773314167691653e-34, 0.0], [-4.7311466758727217e-35, 4.83376367149612, 0.0], [0.0, 0.0, 1.2843521574642114]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.18679864e-172 -9.96473341e-103 -3.22634530e-012 0.00000000e+000 0.00000000e+000 2.67033075e-138] energy per atom = -0.2933383093703006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_oC2_65_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.