Model name? Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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': 1.03734e-09, 'parameter-names.source-value': ['x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'], 'parameter-values.source-value': [0.55555605, 0.74796881, 0.16888166, 0.71737006, 0.58163369, 0.070553676, 0.64869325, 0.71648304, 0.049457169], 'meta.uuid': 'TE_097269814262_002-and-SM_422553794879_000-1711749269-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.55555605 0.74796881 0.16888166] [0.71737006 0.58163369 0.07055368] [0.64869325 0.71648304 0.04945717]] spacegroup = 205 cell = [[10.3734, 0, 0], [0, 10.3734, 0], [0, 0, 10.3734]] ========================================= 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 3 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 52 steps. Minimization converged after 56 steps. Minimization converged after 54 steps. Minimization converged after 55 steps. Minimization converged after 53 steps. Minimization converged after 53 steps. Minimization converged after 55 steps. Minimization converged after 55 steps. Minimization converged after 50 steps. Minimization converged after 56 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 55 steps. Minimization converged after 52 steps. Minimization converged after 58 steps. Minimization converged after 56 steps. Minimization converged after 59 steps. Minimization converged after 50 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 52 steps. Minimization converged after 50 steps. Minimization converged after 30 steps. Minimization converged after 31 steps. Minimization converged after 52 steps. Minimization converged after 61 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 51 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 62 steps. Minimization converged after 56 steps. Minimization converged after 57 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 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 24 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 38 steps. Minimization converged after 43 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 50 steps. Minimization converged after 38 steps. Minimization converged after 43 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 38 steps. Minimization converged after 43 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 50 steps. Minimization converged after 42 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 50 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 41 steps. Minimization converged after 42 steps. Minimization converged after 36 steps. Minimization converged after 46 steps. Minimization converged after 36 steps. Minimization converged after 54 steps. Minimization converged after 38 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 43 steps. Minimization converged after 38 steps. Minimization converged after 49 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 34 steps. Minimization converged after 32 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 38 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 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 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 21 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 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 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 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 29 steps. Minimization converged after 16 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 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 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 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 27 steps. Minimization converged after 24 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 4 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 2 steps. Minimization converged after 22 steps. Minimization converged after 20 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 11 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 4 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 4 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 12 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 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 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 2 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 2 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 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 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 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 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 3 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 12 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 12 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 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 13 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 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 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 11 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 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 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 3 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 13 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 10 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 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 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 4 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 3 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 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 4 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 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 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 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 4 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 3 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 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 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 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 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 9 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 3 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 4 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 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 10 steps. Minimization converged after 10 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]: [[ 0.28693 0.00653 0.00756 0. 0.00002 0.00009] [ 0.00653 0.31211 0.00569 0.00001 -0.00001 -0.00001] [ 0.00756 0.00569 0.32493 -0.00022 0. -0.00022] [ 0. 0.00001 -0.00022 0.0675 0. -0. ] [ 0.00002 -0.00001 0. 0. 0.06746 -0.00001] [ 0.00009 -0.00001 -0.00022 -0. -0.00001 0.06745]] 95%% Error estimate [ASE units]: [[0.08267 0.00313 0.00559 0.00001 0.00034 0.00024] [0.00313 0.05762 0.00164 0.00048 0.00189 0.00035] [0.00559 0.00164 0.06838 0.00034 0.00021 0.00047] [0.00001 0.00048 0.00034 0.00642 0.00009 0.00003] [0.00034 0.00189 0.00021 0.00009 0.00638 0.00005] [0.00024 0.00035 0.00047 0.00003 0.00005 0.00637]] WARNING: Maximum standard error estimate (1/2 of the error given by numdifftools) 0.041336 is too big compared to maximum elastic constant component 0.324927 [ASE units] and requested fractional tolerance 0.010000. Maximum deviation from material symmetry [ASE units]: 0.037998 WARNING: Maximum deviation from material symmetry according to space group 205 is too big compared to maximum elastic constant component 0.324927 [ASE units] and requested fractional tolerance 0.010000. Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.001,_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 3 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 37 steps. Minimization converged after 76 steps. Minimization converged after 71 steps. Minimization converged after 68 steps. Minimization converged after 65 steps. Minimization converged after 66 steps. Minimization converged after 65 steps. Minimization converged after 74 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 70 steps. Minimization converged after 65 steps. Minimization converged after 64 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 36 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 73 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 65 steps. Minimization converged after 63 steps. Minimization converged after 65 steps. Minimization converged after 69 steps. Minimization converged after 65 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 63 steps. Minimization converged after 67 steps. Minimization converged after 70 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 72 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 71 steps. Minimization converged after 65 steps. Minimization converged after 67 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 34 steps. Minimization converged after 41 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 36 steps. Minimization converged after 69 steps. Minimization converged after 65 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 67 steps. Minimization converged after 65 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 67 steps. Minimization converged after 34 steps. Minimization converged after 41 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 65 steps. Minimization converged after 71 steps. Minimization converged after 65 steps. Minimization converged after 66 steps. Minimization converged after 62 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 70 steps. Minimization converged after 34 steps. Minimization converged after 41 steps. Minimization converged after 61 steps. Minimization converged after 60 steps. Minimization converged after 66 steps. Minimization converged after 67 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 65 steps. Minimization converged after 67 steps. Minimization converged after 65 steps. Minimization converged after 70 steps. Minimization converged after 64 steps. Minimization converged after 39 steps. Minimization converged after 39 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 37 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 64 steps. Minimization converged after 70 steps. Minimization converged after 66 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 71 steps. Minimization converged after 74 steps. Minimization converged after 70 steps. Minimization converged after 67 steps. Minimization converged after 67 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 69 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 70 steps. Minimization converged after 69 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 68 steps. Minimization converged after 70 steps. Minimization converged after 67 steps. Minimization converged after 68 steps. Minimization converged after 74 steps. Minimization converged after 69 steps. Minimization converged after 67 steps. Minimization converged after 69 steps. Minimization converged after 69 steps. Minimization converged after 71 steps. Minimization converged after 38 steps. Minimization converged after 38 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 38 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 29 steps. Minimization converged after 55 steps. Minimization converged after 56 steps. Minimization converged after 60 steps. Minimization converged after 57 steps. Minimization converged after 63 steps. Minimization converged after 62 steps. Minimization converged after 63 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 56 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 32 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 60 steps. Minimization converged after 61 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 57 steps. Minimization converged after 61 steps. Minimization converged after 62 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 32 steps. Minimization converged after 30 steps. Minimization converged after 62 steps. Minimization converged after 60 steps. Minimization converged after 64 steps. Minimization converged after 60 steps. Minimization converged after 66 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 55 steps. Minimization converged after 64 steps. Minimization converged after 60 steps. Minimization converged after 57 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 28 steps. Minimization converged after 21 steps. Minimization converged after 31 steps. Minimization converged after 59 steps. Minimization converged after 59 steps. Minimization converged after 63 steps. Minimization converged after 61 steps. Minimization converged after 59 steps. Minimization converged after 58 steps. Minimization converged after 65 steps. Minimization converged after 60 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 63 steps. Minimization converged after 63 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 61 steps. Minimization converged after 58 steps. Minimization converged after 65 steps. Minimization converged after 62 steps. Minimization converged after 58 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 59 steps. Minimization converged after 60 steps. Minimization converged after 60 steps. Minimization converged after 34 steps. Minimization converged after 28 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 63 steps. Minimization converged after 61 steps. Minimization converged after 56 steps. Minimization converged after 59 steps. Minimization converged after 64 steps. Minimization converged after 64 steps. Minimization converged after 59 steps. Minimization converged after 57 steps. Minimization converged after 58 steps. Minimization converged after 63 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 31 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 29 steps. Minimization converged after 30 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 30 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 55 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 54 steps. Minimization converged after 51 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 32 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 53 steps. Minimization converged after 51 steps. Minimization converged after 49 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 47 steps. Minimization converged after 52 steps. Minimization converged after 53 steps. Minimization converged after 54 steps. Minimization converged after 52 steps. Minimization converged after 54 steps. Minimization converged after 53 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 54 steps. Minimization converged after 52 steps. Minimization converged after 55 steps. Minimization converged after 53 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 51 steps. Minimization converged after 53 steps. Minimization converged after 52 steps. Minimization converged after 47 steps. Minimization converged after 55 steps. Minimization converged after 54 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 23 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 26 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 26 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 43 steps. Minimization converged after 37 steps. Minimization converged after 52 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 38 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 42 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 51 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 41 steps. Minimization converged after 50 steps. Minimization converged after 39 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 37 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 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 23 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 22 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 32 steps. Minimization converged after 33 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 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 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 23 steps. Minimization converged after 22 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 23 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 23 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 30 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 8 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 4 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 4 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 4 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 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 4 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 2 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 12 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 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 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 3 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 14 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 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 3 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 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 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.001,_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]: [[ 0.28731 0.00837 0.00843 0. 0. 0. ] [ 0.00837 0.28731 0.00837 0. 0. -0. ] [ 0.00843 0.00837 0.28731 0. -0. 0. ] [ 0. 0. 0. 0.06728 -0. 0. ] [ 0. 0. -0. -0. 0.06728 0. ] [ 0. -0. 0. 0. 0. 0.06728]] 95%% Error estimate [ASE units]: [[0.00065 0.00029 0.00009 0.00004 0.00002 0.00001] [0.00029 0.00064 0.00029 0. 0.00001 0. ] [0.00009 0.00029 0.00064 0. 0.00001 0.00003] [0.00004 0. 0. 0.00008 0. 0. ] [0.00002 0.00001 0.00001 0. 0.00008 0. ] [0.00001 0. 0.00003 0. 0. 0.00008]] Maximum deviation from material symmetry [ASE units]: 0.000059 R E S U L T S Elastic constants [GPa]: [[46.03186 1.34144 1.35085 0.00012 0.00003 0.00002] [ 1.34144 46.03184 1.34171 0.00001 0.00008 -0.00006] [ 1.35085 1.34171 46.03142 0.00007 -0.00021 0.00009] [ 0.00012 0.00001 0.00007 10.77878 -0.00008 0. ] [ 0.00003 0.00008 -0.00021 -0.00008 10.77879 0. ] [ 0.00002 -0.00006 0.00009 0. 0. 10.77871]] 95 %% Error estimate [GPa]: [[0.10348 0.04623 0.0151 0.00601 0.00395 0.00149] [0.04623 0.10323 0.04568 0.00004 0.00142 0.00025] [0.0151 0.04568 0.10326 0.00042 0.00189 0.00514] [0.00601 0.00004 0.00042 0.01253 0.00017 0.00001] [0.00395 0.00142 0.00189 0.00017 0.01254 0.0002 ] [0.00149 0.00025 0.00514 0.00001 0.0002 0.0125 ]] Maximum deviation from material symmetry [GPa] = 0.00942 Bulk modulus [GPa] = 16.24035 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [46.031858708492614, 1.341436066452847, 10.778776846658966] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.79853 Isotropic bulk modulus [GPa] = 16.24035 Isotropic shear modulus [GPa] = 14.42786