Model name? Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cP72_205_2d_d 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': 1.07688e-09, 'parameter-names.source-value': ['x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'], 'parameter-values.source-value': [0.56083367, 0.75059609, 0.17059914, 0.71593163, 0.57992706, 0.073610198, 0.64931645, 0.71456753, 0.051552462], 'meta.uuid': 'TE_097269814262_002-and-MO_501246546792_000-1711749274-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.56083367 0.75059609 0.17059914] [0.71593163 0.57992706 0.0736102 ] [0.64931645 0.71456753 0.05155246]] spacegroup = 205 cell = [[10.7688, 0, 0], [0, 10.7688, 0], [0, 0, 10.7688]] ========================================= 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 0 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 42 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 43 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 42 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 24 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 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]: [[ 0.49142 0.07724 0.07724 -0. 0. -0.00003] [ 0.07724 0.49139 0.07723 -0. -0. -0. ] [ 0.07724 0.07723 0.49139 -0. -0. -0. ] [-0. -0. -0. 0.11462 0. 0. ] [ 0. -0. -0. 0. 0.11462 0. ] [-0.00003 -0. -0. 0. 0. 0.11462]] 95%% Error estimate [ASE units]: [[0.0016 0.00064 0.00063 0. 0.00001 0.00002] [0.00064 0.00115 0.00063 0. 0.00001 0. ] [0.00063 0.00063 0.00134 0. 0.00001 0. ] [0. 0. 0. 0.00047 0. 0. ] [0.00001 0.00001 0.00001 0. 0.00047 0. ] [0.00002 0. 0. 0. 0. 0.00047]] Maximum deviation from material symmetry [ASE units]: 0.000033 R E S U L T S Elastic constants [GPa]: [[78.73392 12.3745 12.37453 -0.00006 0.00001 -0.00438] [12.3745 78.72869 12.37437 -0. -0.00007 -0.00001] [12.37453 12.37437 78.72988 -0.00015 -0.00001 -0.00012] [-0.00006 -0. -0.00015 18.36457 0.00003 0.00006] [ 0.00001 -0.00007 -0.00001 0.00003 18.36456 0.00002] [-0.00438 -0.00001 -0.00012 0.00006 0.00002 18.3645 ]] 95 %% Error estimate [GPa]: [[0.25572 0.10225 0.10043 0.00007 0.0014 0.00313] [0.10225 0.18406 0.101 0.00065 0.00113 0.00038] [0.10043 0.101 0.21435 0.00018 0.0016 0.00013] [0.00007 0.00065 0.00018 0.07463 0.00018 0.00026] [0.0014 0.00113 0.0016 0.00018 0.07488 0.0001 ] [0.00313 0.00038 0.00013 0.00026 0.0001 0.07507]] Maximum deviation from material symmetry [GPa] = 0.00522 Bulk modulus [GPa] = 34.49325 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [78.73391642429087, 12.37450224306361, 18.364574861578927] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.64792 Isotropic bulk modulus [GPa] = 34.49325 Isotropic shear modulus [GPa] = 23.26640