element(s): ['N'] AFLOW prototype label: A_cI8_199_a Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8018', '0.66473467'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.16473467 0.16473467 0.16473467]] spacegroup = 199 cell = [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]] ========================================= Step Time Energy fmax BFGS: 0 14:10:52 15.957984 1.940104 BFGS: 1 14:10:52 15.541449 1.807409 BFGS: 2 14:10:52 14.878168 1.495700 BFGS: 3 14:10:52 14.352563 1.121104 BFGS: 4 14:10:52 13.980847 0.714187 BFGS: 5 14:10:53 13.769643 0.388552 BFGS: 6 14:10:53 13.716480 0.357874 BFGS: 7 14:10:53 13.710852 0.337862 BFGS: 8 14:10:53 13.672610 0.168934 BFGS: 9 14:10:53 13.658568 0.015266 BFGS: 10 14:10:53 13.658449 0.000838 BFGS: 11 14:10:54 13.658448 0.000019 BFGS: 12 14:10:54 13.658448 0.000001 BFGS: 13 14:10:54 13.658448 0.000000 Minimization converged after 13 steps. Maximum force component: 1.2913374165847064e-09 eV/Angstrom Maximum stress component: 9.868276253004796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.125 0.125 0.125] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.625 0.625 0.625] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375]] cellpar = Cell([3.8654680460118946, 3.8654680460118946, 3.8654680460118946]) forces = [[-1.29133742e-09 -1.29133742e-09 -1.29133742e-09] [ 1.29133742e-09 1.29133742e-09 -1.29133742e-09] [ 1.29133742e-09 -1.29133742e-09 1.29133742e-09] [-1.29133742e-09 1.29133742e-09 1.29133742e-09] [-1.29133742e-09 -1.29133742e-09 -1.29133742e-09] [ 1.29133742e-09 1.29133742e-09 -1.29133742e-09] [ 1.29133742e-09 -1.29133742e-09 1.29133742e-09] [-1.29133742e-09 1.29133742e-09 1.29133742e-09]] stress = [9.86827625e-10 9.86827625e-10 9.86827625e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 1.7073060129364697 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI8_199_a, while relaxed is A_cI8_214_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.