element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 16:14:02 -15.247128 6.361595 BFGS: 1 16:14:02 -15.945716 4.138970 BFGS: 2 16:14:02 -16.353210 2.407427 BFGS: 3 16:14:02 -16.550279 1.074945 BFGS: 4 16:14:02 -16.601425 0.423354 BFGS: 5 16:14:02 -16.610203 0.600173 BFGS: 6 16:14:02 -16.623040 0.727561 BFGS: 7 16:14:02 -16.644203 0.714220 BFGS: 8 16:14:02 -16.658125 0.416198 BFGS: 9 16:14:02 -16.665561 0.164109 BFGS: 10 16:14:02 -16.667310 0.009201 BFGS: 11 16:14:02 -16.667316 0.000146 BFGS: 12 16:14:02 -16.667316 0.000002 BFGS: 13 16:14:02 -16.667316 0.000000 BFGS: 14 16:14:02 -16.667316 0.000000 Minimization converged after 14 steps. Maximum force component: 2.347354491949941e-31 eV/Angstrom Maximum stress component: 7.493051105219949e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[4.761000529070037, -2.8417725898374173e-17, 5.3045213444387984e-36], [-2.3805002645350184, 4.1231474056058035, 9.087998248445997e-36], [3.198252666597964e-36, -2.055493970454793e-35, 6.4463444912744885]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.21281411e-69 -5.27831652e-68 1.65536105e-32] [-2.34735449e-31 1.35524575e-31 1.24359876e-67]] stress = [ 7.49305111e-13 7.49305111e-13 2.70479957e-13 -6.18325026e-34 -1.77385555e-48 5.29736608e-29] energy per atom = -4.1668290204686675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0