element(s): ['N'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2753', '1.6578954', '0.32853587'] model name: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.33333333 0.66666667 0.32853587]] spacegroup = 194 cell = [[4.2753, 0, 0], [-2.13765, 3.7025184087996, 0], [0, 0, 7.088]] ========================================= Step Time Energy fmax BFGS: 0 15:29:05 -16.532264 3.8660 BFGS: 1 15:29:05 -15.426438 18.9848 BFGS: 2 15:29:05 -16.830941 2.5501 BFGS: 3 15:29:05 -17.015524 2.3755 BFGS: 4 15:29:05 -17.183656 2.0247 BFGS: 5 15:29:05 -17.335388 1.6718 BFGS: 6 15:29:05 -17.476529 1.3789 BFGS: 7 15:29:05 -17.609458 1.1481 BFGS: 8 15:29:05 -17.735280 1.1042 BFGS: 9 15:29:05 -17.854491 1.0807 BFGS: 10 15:29:05 -17.967315 1.0473 BFGS: 11 15:29:05 -18.073884 1.0070 BFGS: 12 15:29:05 -18.174315 0.9620 BFGS: 13 15:29:05 -18.268753 0.9144 BFGS: 14 15:29:05 -18.357380 0.8653 BFGS: 15 15:29:05 -18.440408 0.8160 BFGS: 16 15:29:05 -18.518086 0.7678 BFGS: 17 15:29:05 -18.591043 0.7310 BFGS: 18 15:29:05 -18.661126 0.7193 BFGS: 19 15:29:05 -18.731382 0.7412 BFGS: 20 15:29:05 -18.805903 0.7933 BFGS: 21 15:29:05 -18.888561 0.8492 BFGS: 22 15:29:05 -18.978504 0.8394 BFGS: 23 15:29:05 -19.063673 0.6565 BFGS: 24 15:29:05 -19.119961 0.6603 BFGS: 25 15:29:05 -19.153987 0.5033 BFGS: 26 15:29:05 -19.184615 0.4661 BFGS: 27 15:29:05 -19.212706 0.4419 BFGS: 28 15:29:05 -19.238481 0.4195 BFGS: 29 15:29:05 -19.262227 0.4026 BFGS: 30 15:29:05 -19.285538 0.4192 BFGS: 31 15:29:05 -19.312107 0.4969 BFGS: 32 15:29:05 -19.346393 0.6296 BFGS: 33 15:29:05 -19.391268 0.7918 BFGS: 34 15:29:05 -19.444798 0.8945 BFGS: 35 15:29:05 -19.495786 0.7637 BFGS: 36 15:29:05 -19.518737 0.6843 BFGS: 37 15:29:06 -19.519981 0.0830 BFGS: 38 15:29:06 -19.520000 0.0008 BFGS: 39 15:29:06 -19.520000 0.0000 BFGS: 40 15:29:06 -19.520000 0.0000 Minimization converged after 40 steps. Maximum force component: 8.919087690628656e-12 eV/Angstrom Maximum stress component: 7.361172862601946e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N'] basis = [[0.33333333 0.66666667 0.3039333 ] [0.66666666 0.33333334 0.8039333 ] [0.66666666 0.33333334 0.6960667 ] [0.33333333 0.66666667 0.1960667 ]] cellpar = Cell([[5.49388885643422, 4.6086207390355905e-18, 5.620972926810507e-35], [-2.74694442821711, 4.757847315240273, 1.2868565778915253e-34], [-5.75245338303807e-35, -2.9490768616412406e-34, 10.197780215754745]]) forces = [[-1.64186019e-43 -1.41974905e-43 -8.91908769e-12] [ 3.02861047e-43 -9.75271446e-44 -8.91908769e-12] [-3.02861047e-43 9.75271446e-44 8.91908769e-12] [ 1.64186019e-43 1.41974905e-43 8.91908769e-12]] stress = [ 3.79621442e-44 3.79621442e-44 7.36117286e-14 3.70059981e-45 1.40786281e-48 -1.36800457e-59] energy per atom = -4.879999994596931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0