element(s): ['N'] AFLOW prototype label: A_cP8_198_2a Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9467', '0.062777283', '0.95474'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.06277728 0.06277728 0.06277728] [0.95474 0.95474 0.95474 ]] spacegroup = 198 cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]] ========================================= Step Time Energy fmax BFGS: 0 14:24:04 -38.950581 3.4174 BFGS: 1 14:24:04 -33.222530 39.2263 BFGS: 2 14:24:04 -39.026796 1.3513 BFGS: 3 14:24:04 -39.038138 0.5130 BFGS: 4 14:24:04 -39.039999 0.0137 BFGS: 5 14:24:04 -39.040000 0.0001 BFGS: 6 14:24:04 -39.040000 0.0000 BFGS: 7 14:24:04 -39.040000 0.0000 Minimization converged after 7 steps. Maximum force component: 1.8459308156100942e-13 eV/Angstrom Maximum stress component: 2.2317744975828856e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.06217197 0.06217197 0.06217197] [0.43782803 0.93782803 0.56217197] [0.93782803 0.56217197 0.43782803] [0.56217197 0.43782803 0.93782803] [0.95534531 0.95534531 0.95534531] [0.54465469 0.04465469 0.45534531] [0.04465469 0.45534531 0.54465469] [0.45534531 0.54465469 0.04465469]] cellpar = Cell([5.945007160333099, 5.945007160333099, 5.945007160333099]) forces = [[ 1.84593082e-13 1.84593082e-13 1.84593082e-13] [-1.84593082e-13 -1.84593082e-13 1.84593082e-13] [-1.84593082e-13 1.84593082e-13 -1.84593082e-13] [ 1.84593082e-13 -1.84593082e-13 -1.84593082e-13] [-1.84593082e-13 -1.84593082e-13 -1.84593082e-13] [ 1.84593082e-13 1.84593082e-13 -1.84593082e-13] [ 1.84593082e-13 -1.84593082e-13 1.84593082e-13] [-1.84593082e-13 1.84593082e-13 1.84593082e-13]] stress = [-2.2317745e-15 -2.2317745e-15 -2.2317745e-15 0.0000000e+00 0.0000000e+00 0.0000000e+00] energy per atom = -4.88000000300959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0