element(s): ['Y'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0551'] model name: MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Y'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.0551, 0, 0], [0, 5.0551, 0], [0, 0, 5.0551]] ========================================= Step Time Energy fmax BFGS: 0 14:05:09 -17.335987 0.324033 BFGS: 1 14:05:09 -17.340254 0.290521 BFGS: 2 14:05:10 -17.358329 0.013842 BFGS: 3 14:05:10 -17.358373 0.000635 BFGS: 4 14:05:10 -17.358373 0.000001 BFGS: 5 14:05:11 -17.358373 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.843623206668256e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Y', 'Y', 'Y', 'Y'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[5.1143235922535935, -1.203791245517395e-32, 3.4862935144950497e-33], [-4.02961601047329e-33, 5.1143235922535935, -8.118163583982044e-20], [-1.445395791161904e-33, -8.118163583981485e-20, 5.1143235922535935]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.84362321e-12 -4.84362321e-12 -4.84362321e-12 2.06730967e-29 -1.47263146e-35 -3.24867478e-52] energy per atom = -4.339593282476142 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0