Model name? EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005 Stoichiometric species (literal list of strings)? ['C', 'Fe'] Prototype label? A2B5_mC28_15_f_e2f 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': 1.24573e-09, 'parameter-names.source-value': ['b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'], 'parameter-values.source-value': [0.38587816, 1.0013566, 158.9596, 0.17376866, 0.64447991, 0.46175965, 0.020001256, 0.011060741, 0.67010541, 0.35932771, 0.75814055, 0.14832499, 0.21237343], 'meta.uuid': 'TE_712723756130_002-and-MO_143977152728_005-1711124833-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.64447991 0.46175965 0.02000126] [0. 0.17376866 0.25 ] [0.01106074 0.67010541 0.35932771] [0.75814055 0.14832499 0.21237343]] spacegroup = 15 cell = [[12.4573, 0, 0], [0, 4.807, 0], [-11.64251395702, 0, 4.4785638770247]] ========================================= 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 7 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 30 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 16 steps. Minimization converged after 42 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 41 steps. Minimization converged after 24 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 31 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 41 steps. Minimization converged after 41 steps. Minimization converged after 43 steps. Minimization converged after 41 steps. Minimization converged after 26 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 40 steps. Minimization converged after 37 steps. Minimization converged after 41 steps. Minimization converged after 23 steps. Minimization converged after 40 steps. Minimization converged after 44 steps. Minimization converged after 43 steps. Minimization converged after 44 steps. Minimization converged after 41 steps. Minimization converged after 53 steps. Minimization converged after 32 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 36 steps. Minimization converged after 39 steps. Minimization converged after 30 steps. Minimization converged after 47 steps. Minimization converged after 47 steps. Minimization converged after 46 steps. Minimization converged after 44 steps. Minimization converged after 31 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 31 steps. Minimization converged after 27 steps. Minimization converged after 20 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 43 steps. Minimization converged after 44 steps. Minimization converged after 37 steps. Minimization converged after 35 steps. Minimization converged after 33 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 42 steps. Minimization converged after 40 steps. Minimization converged after 37 steps. Minimization converged after 38 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 23 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 44 steps. Minimization converged after 45 steps. Minimization converged after 47 steps. Minimization converged after 44 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 39 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 39 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 40 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 30 steps. Minimization converged after 34 steps. Minimization converged after 47 steps. Minimization converged after 45 steps. Minimization converged after 44 steps. Minimization converged after 43 steps. Minimization converged after 30 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 32 steps. Minimization converged after 26 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 41 steps. Minimization converged after 42 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 39 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 44 steps. Minimization converged after 45 steps. Minimization converged after 37 steps. Minimization converged after 37 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 34 steps. Minimization converged after 38 steps. Minimization converged after 20 steps. Minimization converged after 25 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 38 steps. Minimization converged after 40 steps. Minimization converged after 40 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 25 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 25 steps. Minimization converged after 21 steps. Minimization converged after 41 steps. Minimization converged after 40 steps. Minimization converged after 34 steps. Minimization converged after 37 steps. Minimization converged after 16 steps. Minimization converged after 40 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 29 steps. Minimization converged after 26 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 38 steps. Minimization converged after 36 steps. Minimization converged after 27 steps. Minimization converged after 41 steps. Minimization converged after 35 steps. Minimization converged after 27 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 26 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 33 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 39 steps. Minimization converged after 36 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 26 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 20 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 36 steps. Minimization converged after 37 steps. Minimization converged after 36 steps. Minimization converged after 36 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 26 steps. Minimization converged after 29 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 35 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 39 steps. Minimization converged after 40 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 26 steps. Minimization converged after 38 steps. Minimization converged after 38 steps. Minimization converged after 35 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 36 steps. Minimization converged after 35 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 30 steps. Minimization converged after 38 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 33 steps. Minimization converged after 32 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 19 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 25 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 30 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 36 steps. Minimization converged after 33 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 34 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 32 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 31 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 28 steps. Minimization converged after 29 steps. Minimization converged after 29 steps. Minimization converged after 40 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 24 steps. Minimization converged after 29 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 33 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 32 steps. Minimization converged after 29 steps. Minimization converged after 31 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 31 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 17 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 7 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 29 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 25 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 24 steps. Minimization converged after 25 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 23 steps. Minimization converged after 28 steps. Minimization converged after 31 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 21 steps. Minimization converged after 29 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 24 steps. Minimization converged after 27 steps. Minimization converged after 21 steps. Minimization converged after 25 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 20 steps. Minimization converged after 21 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 31 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 28 steps. Minimization converged after 24 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 28 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 29 steps. Minimization converged after 28 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 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 23 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 15 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 17 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 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 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 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 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 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 7 steps. Minimization converged after 6 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 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]: [[10.25633 6.74954 8.71225 0. -0.052 -0. ] [ 6.74954 11.13932 6.53111 -0. -0.34772 -0.00001] [ 8.71225 6.53111 13.89101 0.00001 -0.23005 0. ] [ 0. -0. 0.00001 2.3215 0. -0.26907] [-0.052 -0.34772 -0.23005 0. 1.21052 -0. ] [-0. -0.00001 0. -0.26907 -0. 1.2683 ]] 95%% Error estimate [ASE units]: [[0.0006 0.00066 0.00146 0.00003 0.00008 0.00003] [0.00066 0.00049 0.0004 0.00003 0.0001 0.00015] [0.00146 0.0004 0.00052 0.00001 0.00008 0. ] [0.00003 0.00003 0.00001 0.00003 0. 0.00016] [0.00008 0.0001 0.00008 0. 0.00007 0. ] [0.00003 0.00015 0. 0.00016 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[1643.24523 1081.3956 1395.85662 0.00003 -8.33153 -0.00055] [1081.3956 1784.71653 1046.39931 -0.00008 -55.7116 -0.00104] [1395.85662 1046.39931 2225.58547 0.00082 -36.85744 0.00052] [ 0.00003 -0.00008 0.00082 371.94581 0.00002 -43.11013] [ -8.33153 -55.7116 -36.85744 0.00002 193.947 -0.00001] [ -0.00055 -0.00104 0.00052 -43.11013 -0.00001 203.20341]] 95 %% Error estimate [GPa]: [[0.09633 0.10643 0.23387 0.00517 0.01233 0.00548] [0.10643 0.07884 0.06427 0.00525 0.01667 0.02426] [0.23387 0.06427 0.08359 0.00188 0.0131 0.00045] [0.00517 0.00525 0.00188 0.00458 0.00007 0.02618] [0.01233 0.01667 0.0131 0.00007 0.01187 0.00012] [0.00548 0.02426 0.00045 0.02618 0.00012 0.00354]] Maximum deviation from material symmetry [GPa] = 0.00104 Bulk modulus [GPa] = 1365.76374 Unique elastic constants for space group 15 [GPa] ['c11', 'c12', 'c13', 'c15', 'c22', 'c23', 'c25', 'c33', 'c35', 'c44', 'c46', 'c55', 'c66'] [1643.2452270596991, 1081.395599961003, 1395.8566234092673, -8.331526672037459, 1784.7165297471315, 1046.3993129420255, -55.711604103062456, 2225.5854678229075, -36.857435638673124, 371.94580847892786, -43.110127153718, 193.94699872491242, 203.2034066516712] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.87911 Isotropic bulk modulus [GPa] = 1400.18180 Isotropic shear modulus [GPa] = 272.91948