Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Fe', 'O'] Prototype label? A2B3_cI80_206_ad_e 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': 8.1771e-10, 'parameter-names.source-value': ['x2', 'x3', 'y3', 'z3'], 'parameter-values.source-value': [0.84875678, 0.87582009, 0.44403574, 0.30659156], 'meta.uuid': 'TE_206617128577_002-and-MO_959249795837_003-1711123769-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.84875678 0. 0.25 ] [0.37582009 0.94403574 0.80659156]] spacegroup = 206 cell = [[8.1771, 0, 0], [0, 8.1771, 0], [0, 0, 8.1771]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 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 9 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 33 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 51 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 28 steps. Minimization converged after 28 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 28 steps. Minimization converged after 28 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 29 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 steps. Minimization converged after 27 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 26 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 26 steps. Minimization converged after 26 steps. Minimization converged after 33 steps. Minimization converged after 34 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 40 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 30 steps. Minimization converged after 52 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 37 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 32 steps. Minimization converged after 27 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 33 steps. Minimization converged after 27 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 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 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 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 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 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 9 steps. Minimization converged after 9 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 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 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 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 26 steps. Minimization converged after 26 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 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 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 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 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 25 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 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 57 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 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 25 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 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 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 26 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 33 steps. Minimization converged after 22 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 23 steps. Minimization converged after 23 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 23 steps. Minimization converged after 23 steps. Minimization converged after 30 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 22 steps. Minimization converged after 23 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 58 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 29 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 20 steps. Minimization converged after 20 steps. Minimization converged after 46 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 23 steps. Minimization converged after 22 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 20 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 20 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 25 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 22 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 20 steps. Minimization converged after 20 steps. Minimization converged after 22 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 22 steps. Minimization converged after 22 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 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 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 31 steps. Minimization converged after 20 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 21 steps. Minimization converged after 20 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 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 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 29 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 20 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 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 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 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 5 steps. Minimization converged after 5 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 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 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 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 15 steps. Minimization converged after 17 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 25 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 5 steps. Minimization converged after 5 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 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 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 19 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 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 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 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]: [[11.70663 14.50892 14.5089 0. 0.00003 -0. ] [14.50892 11.70663 14.50892 -0. -0. 0. ] [14.5089 14.50892 11.70663 0. -0.00001 0. ] [ 0. -0. 0. -5.41649 0. -0. ] [ 0.00003 -0. -0.00001 0. -5.41649 -0. ] [-0. 0. 0. -0. -0. -5.41648]] 95%% Error estimate [ASE units]: [[0.00022 0.00002 0.0001 0.00045 0.00003 0.00013] [0.00002 0.00026 0.00006 0.00001 0.00015 0.00004] [0.0001 0.00006 0.00007 0.00004 0.00007 0.00006] [0.00045 0.00001 0.00004 0.00003 0.00001 0.00006] [0.00003 0.00015 0.00007 0.00001 0.00001 0.0001 ] [0.00013 0.00004 0.00006 0.00006 0.0001 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000028 R E S U L T S Elastic constants [GPa]: [[1875.60944 2324.58602 2324.58146 0.0001 0.0045 -0.00015] [2324.58602 1875.60819 2324.58493 -0.00009 -0.00034 0.00078] [2324.58146 2324.58493 1875.60931 0.00019 -0.00111 0.00008] [ 0.0001 -0.00009 0.00019 -867.81687 0.00053 -0.0001 ] [ 0.0045 -0.00034 -0.00111 0.00053 -867.817 -0.00024] [ -0.00015 0.00078 0.00008 -0.0001 -0.00024 -867.81632]] 95 %% Error estimate [GPa]: [[0.03525 0.00352 0.01675 0.0719 0.00494 0.02146] [0.00352 0.04152 0.00958 0.00116 0.02473 0.00664] [0.01675 0.00958 0.01194 0.00609 0.0111 0.00997] [0.0719 0.00116 0.00609 0.00517 0.00169 0.00918] [0.00494 0.02473 0.0111 0.00169 0.0022 0.016 ] [0.02146 0.00664 0.00997 0.00918 0.016 0.00255]] Maximum deviation from material symmetry [GPa] = 0.00455 Bulk modulus [GPa] = 2174.92575 Unique elastic constants for space group 206 [GPa] ['c11', 'c12', 'c44'] [1875.609435268397, 2324.5860153805856, -867.8168671956537] WARNING: Nearest isotropic state not computed.