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 14:10:52 -16.532264 3.866036 BFGS: 1 14:10:52 -15.426438 18.984751 BFGS: 2 14:10:53 -16.830941 2.550052 BFGS: 3 14:10:53 -17.015524 2.375520 BFGS: 4 14:10:53 -17.183656 2.024657 BFGS: 5 14:10:53 -17.335388 1.671819 BFGS: 6 14:10:53 -17.476529 1.378918 BFGS: 7 14:10:53 -17.609458 1.148073 BFGS: 8 14:10:54 -17.735280 1.104235 BFGS: 9 14:10:54 -17.854491 1.080706 BFGS: 10 14:10:54 -17.967315 1.047305 BFGS: 11 14:10:54 -18.073884 1.006967 BFGS: 12 14:10:54 -18.174315 0.962039 BFGS: 13 14:10:54 -18.268753 0.914354 BFGS: 14 14:10:55 -18.357380 0.865319 BFGS: 15 14:10:55 -18.440408 0.815993 BFGS: 16 14:10:55 -18.518086 0.767840 BFGS: 17 14:10:55 -18.591043 0.730961 BFGS: 18 14:10:55 -18.661126 0.719327 BFGS: 19 14:10:55 -18.731382 0.741209 BFGS: 20 14:10:56 -18.805903 0.793290 BFGS: 21 14:10:56 -18.888561 0.849248 BFGS: 22 14:10:56 -18.978504 0.839422 BFGS: 23 14:10:56 -19.063673 0.656498 BFGS: 24 14:10:56 -19.119961 0.660271 BFGS: 25 14:10:56 -19.153987 0.503267 BFGS: 26 14:10:56 -19.184615 0.466094 BFGS: 27 14:10:57 -19.212706 0.441871 BFGS: 28 14:10:57 -19.238481 0.419468 BFGS: 29 14:10:57 -19.262227 0.402607 BFGS: 30 14:10:57 -19.285538 0.419178 BFGS: 31 14:10:57 -19.312107 0.496872 BFGS: 32 14:10:57 -19.346393 0.629560 BFGS: 33 14:10:58 -19.391268 0.791827 BFGS: 34 14:10:58 -19.444798 0.894515 BFGS: 35 14:10:58 -19.495786 0.763665 BFGS: 36 14:10:58 -19.518737 0.684310 BFGS: 37 14:10:58 -19.519981 0.083008 BFGS: 38 14:10:58 -19.520000 0.000827 BFGS: 39 14:10:58 -19.520000 0.000001 BFGS: 40 14:10:59 -19.520000 0.000000 Minimization converged after 40 steps. Maximum force component: 9.07984798459438e-12 eV/Angstrom Maximum stress component: 7.493853338310512e-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([[5.493888877096104, 4.642301455486917e-17, -1.306358627463168e-35], [-2.746944438548052, 4.7578473331339906, 2.981402251655252e-36], [-2.684849438364338e-35, -1.9704430569025645e-34, 10.197780223740699]]) forces = [[-4.10351777e-44 2.13524696e-43 -9.07984798e-12] [-2.05271509e-43 2.13524696e-43 -9.07984798e-12] [ 2.05271509e-43 -2.13524696e-43 9.07984798e-12] [ 4.10351777e-44 -2.13524696e-43 9.07984798e-12]] stress = [ 1.61493793e-44 1.61493793e-44 7.49385334e-14 4.63010434e-46 -2.66317890e-46 7.27407865e-61] energy per atom = -4.879999994596932 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0