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: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== 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 15:36:23 -16.532264 3.866036 BFGS: 1 15:36:23 -15.426438 18.984751 BFGS: 2 15:36:23 -16.830941 2.550052 BFGS: 3 15:36:23 -17.015524 2.375520 BFGS: 4 15:36:23 -17.183656 2.024657 BFGS: 5 15:36:23 -17.335388 1.671819 BFGS: 6 15:36:23 -17.476529 1.378918 BFGS: 7 15:36:23 -17.609458 1.148073 BFGS: 8 15:36:23 -17.735280 1.104235 BFGS: 9 15:36:23 -17.854491 1.080706 BFGS: 10 15:36:23 -17.967315 1.047305 BFGS: 11 15:36:23 -18.073884 1.006967 BFGS: 12 15:36:23 -18.174315 0.962039 BFGS: 13 15:36:23 -18.268753 0.914354 BFGS: 14 15:36:23 -18.357380 0.865319 BFGS: 15 15:36:24 -18.440408 0.815993 BFGS: 16 15:36:24 -18.518086 0.767840 BFGS: 17 15:36:24 -18.591043 0.730961 BFGS: 18 15:36:24 -18.661126 0.719327 BFGS: 19 15:36:24 -18.731382 0.741209 BFGS: 20 15:36:24 -18.805903 0.793290 BFGS: 21 15:36:24 -18.888561 0.849248 BFGS: 22 15:36:24 -18.978504 0.839422 BFGS: 23 15:36:24 -19.063673 0.656498 BFGS: 24 15:36:24 -19.119961 0.660271 BFGS: 25 15:36:24 -19.153987 0.503267 BFGS: 26 15:36:24 -19.184615 0.466094 BFGS: 27 15:36:24 -19.212706 0.441871 BFGS: 28 15:36:24 -19.238481 0.419468 BFGS: 29 15:36:24 -19.262227 0.402607 BFGS: 30 15:36:24 -19.285538 0.419178 BFGS: 31 15:36:24 -19.312107 0.496872 BFGS: 32 15:36:24 -19.346393 0.629560 BFGS: 33 15:36:24 -19.391268 0.791827 BFGS: 34 15:36:24 -19.444798 0.894515 BFGS: 35 15:36:24 -19.495786 0.763665 BFGS: 36 15:36:24 -19.518737 0.684310 BFGS: 37 15:36:24 -19.519981 0.083008 BFGS: 38 15:36:24 -19.520000 0.000827 BFGS: 39 15:36:24 -19.520000 0.000001 BFGS: 40 15:36:24 -19.520000 0.000000 Minimization converged after 40 steps. Maximum force component: 8.880007840161849e-12 eV/Angstrom Maximum stress component: 7.328919659241989e-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([[5.493888877096007, 1.237207695878313e-16, 4.47590169307442e-35], [-2.7469444385480033, 4.757847333133909, 7.330087875690699e-35], [6.821260505194386e-35, 6.518430937876627e-34, 10.19778022374071]]) forces = [[-4.11184810e-44 7.05488068e-44 -8.88000784e-12] [ 4.09996848e-44 7.05488068e-44 -8.88000784e-12] [-4.09996848e-44 -7.05488068e-44 8.88000784e-12] [ 4.11184810e-44 -7.05488068e-44 8.88000784e-12]] stress = [ 8.07468967e-45 8.07468967e-45 7.32891966e-14 -3.22649619e-45 -2.64041140e-46 8.01121927e-61] 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