Model name? MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 Stoichiometric species (literal list of strings)? ['Al', 'Fe', 'Si'] Prototype label? A2B3C3_aP16_2_2i_3i_3i Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 7.345e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'], 'parameter-values.source-value': [0.92936692, 0.69029272, 79.3347, 100.8646, 79.0582, 0.27715345, 0.39621224, 0.055082136, 0.0034736625, 0.3300258, 0.36081042, 0.37468215, 0.7462837, 0.92394059, 0.048634252, 0.68062975, 0.15489548, 0.27571329, 0.02545447, 0.33283112, 0.56917391, 0.89001028, 0.23502214, 0.35648249, 0.6712522, 0.4402604, 0.091101816, 0.9923703, 0.80031883], 'meta.uuid': 'TE_439204724690_001-and-MO_262519520678_002-1711123620-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.27715345 0.39621224 0.05508214] [0.00347366 0.3300258 0.36081042] [0.37468215 0.7462837 0.92394059] [0.04863425 0.68062975 0.15489548] [0.27571329 0.02545447 0.33283112] [0.56917391 0.89001028 0.23502214] [0.35648249 0.6712522 0.4402604 ] [0.09110182 0.9923703 0.80031883]] spacegroup = 2 cell = [[7.345, 0, 0], [1.2956931607125, 6.7021030783839, 0], [-0.95567544288233, 1.1404812672324, 4.8469490369679]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 18 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.87337 0.28368 0.22049 -0.10922 -0.05685 0.01606] [ 0.28368 1.13262 0.27113 0.02371 -0.01531 0.04551] [ 0.22049 0.27113 0.93465 0.20209 -0.1601 0.09639] [-0.10922 0.02371 0.20209 0.43225 -0.10244 -0.061 ] [-0.05685 -0.01531 -0.1601 -0.10244 0.26798 -0.01076] [ 0.01606 0.04551 0.09639 -0.061 -0.01076 0.24593]] 95%% Error estimate [ASE units]: [[0.00005 0.00026 0.00126 0.00005 0.0001 0.0003 ] [0.00026 0.00102 0.00016 0.00058 0.00008 0.00053] [0.00126 0.00016 0.00091 0.00069 0.00012 0.00003] [0.00005 0.00058 0.00069 0.0002 0.00021 0.00002] [0.0001 0.00008 0.00012 0.00021 0.00016 0.00053] [0.0003 0.00053 0.00003 0.00002 0.00053 0.00021]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[139.92986 45.45071 35.32564 -17.49889 -9.10902 2.57371] [ 45.45071 181.46547 43.43997 3.79865 -2.45242 7.29183] [ 35.32564 43.43997 149.74757 32.37805 -25.651 15.44341] [-17.49889 3.79865 32.37805 69.25418 -16.41254 -9.77361] [ -9.10902 -2.45242 -25.651 -16.41254 42.93481 -1.72379] [ 2.57371 7.29183 15.44341 -9.77361 -1.72379 39.40209]] 95 %% Error estimate [GPa]: [[0.00726 0.04203 0.20182 0.00726 0.01636 0.04739] [0.04203 0.16347 0.02496 0.09229 0.01247 0.08465] [0.20182 0.02496 0.14646 0.11069 0.01988 0.00437] [0.00726 0.09229 0.11069 0.03219 0.03301 0.00354] [0.01636 0.01247 0.01988 0.03301 0.02639 0.08546] [0.04739 0.08465 0.00437 0.00354 0.08546 0.03353]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 72.06989 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [139.92986351624293, 45.45070524218271, 35.32563614194866, -17.498886167252675, -9.109017013104303, 2.5737063478660804, 181.46547054422982, 43.43996918654909, 3.7986451197072983, -2.452424922612756, 7.291825832193707, 149.74757494062746, 32.37804891568007, -25.650999163844396, 15.443409623685097, 69.2541784441174, -16.4125412710914, -9.773606840755333, 42.934814143294986, -1.723788910629815, 39.402094305655126] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.12756 Isotropic bulk modulus [GPa] = 77.27843 Isotropic shear modulus [GPa] = 47.49886