Model name? Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_hP36_177_jk2l_n 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': 1.31439e-09, 'parameter-names.source-value': ['c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'], 'parameter-values.source-value': [0.27103067, 0.65325249, 0.58410103, 0.57896231, 0.79521483, 0.11663304, 0.66559005, 0.80083169], 'meta.uuid': 'TE_726848871877_002-and-MO_501246546792_000-1711749771-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.65325249 0. 0. ] [0.58410103 0. 0.5 ] [0.57896231 0.42103769 0. ] [0.79521483 0.20478517 0. ] [0.11663304 0.66559005 0.80083169]] spacegroup = 177 cell = [[13.1439, 0, 0], [-6.57195, 11.382951304802, 0], [0, 0, 3.5624]] ========================================= 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 4 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 10 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 13 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 39 steps. Minimization converged after 48 steps. Minimization converged after 59 steps. Minimization converged after 71 steps. Minimization converged after 58 steps. Minimization converged after 60 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 42 steps. Minimization converged after 46 steps. Minimization converged after 40 steps. Minimization converged after 49 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 46 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 39 steps. Minimization converged after 48 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 46 steps. Minimization converged after 45 steps. Minimization converged after 9 steps. Minimization converged after 44 steps. Minimization converged after 36 steps. Minimization converged after 11 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 50 steps. Minimization converged after 56 steps. Minimization converged after 53 steps. Minimization converged after 55 steps. Minimization converged after 48 steps. Minimization converged after 50 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 39 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 57 steps. Minimization converged after 59 steps. Minimization converged after 55 steps. Minimization converged after 51 steps. Minimization converged after 56 steps. Minimization converged after 56 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 48 steps. Minimization converged after 47 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 66 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 12 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 12 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 53 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 52 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 57 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 12 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 10 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 46 steps. Minimization converged after 46 steps. Minimization converged after 44 steps. Minimization converged after 44 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 46 steps. Minimization converged after 49 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 44 steps. Minimization converged after 47 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 54 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 12 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 6 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 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 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 29 steps. Minimization converged after 32 steps. Minimization converged after 4 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 28 steps. Minimization converged after 28 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 34 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 24 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 33 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 33 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 25 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 23 steps. Minimization converged after 23 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 4 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 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 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 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 25 steps. Minimization converged after 24 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 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 25 steps. Minimization converged after 24 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 23 steps. Minimization converged after 21 steps. Minimization converged after 7 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 3 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 6 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 4 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 22 steps. Minimization converged after 22 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 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 9 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 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 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 9 steps. Minimization converged after 17 steps. Minimization converged after 18 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 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 4 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 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 22 steps. Minimization converged after 22 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 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 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 9 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 15 steps. Minimization converged after 15 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 11 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 16 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 10 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 10 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 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 10 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 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 6 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 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 12 steps. Minimization converged after 12 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. 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]: [[ 0.55346 0.45169 0.13279 -0.00005 -0. 0.00003] [ 0.45169 0.55371 0.13295 -0. 0. -0.00001] [ 0.13279 0.13295 0.50715 0. -0. -0.00001] [-0.00005 -0. 0. 0.04069 0. -0. ] [-0. 0. -0. 0. 0.0407 -0. ] [ 0.00003 -0.00001 -0.00001 -0. -0. 0.05108]] 95%% Error estimate [ASE units]: [[0.00126 0.00065 0.00001 0.00026 0.00001 0.00005] [0.00065 0.00092 0.00064 0.00014 0.00003 0.00005] [0.00001 0.00064 0.00107 0. 0.00003 0.00012] [0.00026 0.00014 0. 0.00025 0. 0. ] [0.00001 0.00003 0.00003 0. 0.00025 0. ] [0.00005 0.00005 0.00012 0. 0. 0.00096]] Maximum deviation from material symmetry [ASE units]: 0.000247 R E S U L T S Elastic constants [GPa]: [[88.67481 72.36903 21.27451 -0.00869 -0.00027 0.00415] [72.36903 88.71435 21.30018 -0.00065 0.00061 -0.00136] [21.27451 21.30018 81.25509 0.00004 -0.00001 -0.00093] [-0.00869 -0.00065 0.00004 6.51951 0.00004 -0.00034] [-0.00027 0.00061 -0.00001 0.00004 6.52056 -0.00006] [ 0.00415 -0.00136 -0.00093 -0.00034 -0.00006 8.18439]] 95 %% Error estimate [GPa]: [[0.2025 0.10455 0.0022 0.04103 0.00161 0.00741] [0.10455 0.14679 0.10232 0.02238 0.00551 0.00849] [0.0022 0.10232 0.17162 0.00048 0.00462 0.01917] [0.04103 0.02238 0.00048 0.03939 0.00004 0.0004 ] [0.00161 0.00551 0.00462 0.00004 0.04064 0.00042] [0.00741 0.00849 0.01917 0.0004 0.00042 0.15341]] Maximum deviation from material symmetry [GPa] = 0.03955 Bulk modulus [GPa] = 51.08928 Unique elastic constants for space group 177 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [88.67480701012246, 72.36902662724373, 21.274511108334757, 81.25508822583527, 6.5195113636992765] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.53775 Isotropic bulk modulus [GPa] = 53.03979 Isotropic shear modulus [GPa] = 10.16835