Model name? Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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': 1.02679e-09, 'parameter-names.source-value': ['x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'], 'parameter-values.source-value': [0.53052917, 0.76731844, 0.13915807, 0.71840921, 0.60993263, 0.064662656, 0.63611533, 0.73719134, 0.026690066], 'meta.uuid': 'TE_097269814262_002-and-SM_503555646986_000-1711749270-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.53052917 0.76731844 0.13915807] [0.71840921 0.60993263 0.06466266] [0.63611533 0.73719134 0.02669007]] spacegroup = 205 cell = [[10.2679, 0, 0], [0, 10.2679, 0], [0, 0, 10.2679]] ========================================= 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 9 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 50 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 48 steps. Minimization converged after 48 steps. Minimization converged after 49 steps. Minimization converged after 49 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 37 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 28 steps. Minimization converged after 27 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 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 47 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 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 45 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 28 steps. Minimization converged after 27 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 45 steps. Minimization converged after 45 steps. Minimization converged after 44 steps. Minimization converged after 45 steps. Minimization converged after 36 steps. Minimization converged after 36 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 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 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 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 36 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 26 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 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 35 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 34 steps. Minimization converged after 34 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 34 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 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 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 33 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 31 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 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 25 steps. Minimization converged after 25 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 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 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 14 steps. Minimization converged after 23 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 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 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 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 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 12 steps. Minimization converged after 14 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 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 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 14 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 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 14 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 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 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 12 steps. Minimization converged after 13 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 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 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 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 12 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 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 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 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 14 steps. Minimization converged after 14 steps. Minimization converged after 12 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 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 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 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 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 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 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 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 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 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 11 steps. Minimization converged after 11 steps. Minimization converged after 12 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 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 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. 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]: [[ 1.35813 0.23814 0.23814 -0. -0.00001 -0.00001] [ 0.23814 1.35813 0.23814 0. -0. 0. ] [ 0.23814 0.23814 1.35813 -0.00001 0. -0.00001] [-0. 0. -0.00001 0.33254 0. 0. ] [-0.00001 -0. 0. 0. 0.33254 0. ] [-0.00001 0. -0.00001 0. 0. 0.33254]] 95%% Error estimate [ASE units]: [[0.00034 0.01356 0.01356 0.00007 0.00008 0.00013] [0.01356 0.00034 0.01355 0.00013 0.00008 0. ] [0.01356 0.01355 0.00034 0.00002 0. 0.00005] [0.00007 0.00013 0.00002 0.00005 0. 0. ] [0.00008 0.00008 0. 0. 0.00005 0. ] [0.00013 0. 0.00005 0. 0. 0.00005]] Maximum deviation from material symmetry [ASE units]: 0.000011 R E S U L T S Elastic constants [GPa]: [[217.59615 38.15484 38.15501 -0.00073 -0.00091 -0.00174] [ 38.15484 217.59603 38.15495 0.00002 -0.00005 0.00002] [ 38.15501 38.15495 217.59594 -0.00144 0.00023 -0.00142] [ -0.00073 0.00002 -0.00144 53.27848 0.0002 0.00001] [ -0.00091 -0.00005 0.00023 0.0002 53.27845 0.00001] [ -0.00174 0.00002 -0.00142 0.00001 0.00001 53.27849]] 95 %% Error estimate [GPa]: [[0.05411 2.17194 2.17268 0.01092 0.01327 0.02109] [2.17194 0.05389 2.17143 0.02148 0.01255 0.00005] [2.17268 2.17143 0.05398 0.00273 0.00079 0.00821] [0.01092 0.02148 0.00273 0.00791 0.00039 0.00015] [0.01327 0.01255 0.00079 0.00039 0.00827 0.0001 ] [0.02109 0.00005 0.00821 0.00015 0.0001 0.00784]] Maximum deviation from material symmetry [GPa] = 0.00174 Bulk modulus [GPa] = 97.96864 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [217.59615445741557, 38.154838936691085, 53.27847634892442] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.57091 Isotropic bulk modulus [GPa] = 97.96864 Isotropic shear modulus [GPa] = 65.62780