Model name? EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Stoichiometric species (literal list of strings)? ['Al', 'Mn'] Prototype label? A11B4_aP15_2_a5i_2i 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': 5.0388e-10, 'parameter-names.source-value': ['b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'], 'parameter-values.source-value': [1.7312058, 0.99025562, 93.722, 100.2581, 74.1429, 0.42167527, 0.12670934, 0.83616485, 0.76407163, 0.11901097, 0.46383249, 0.97666119, 0.36725824, 0.58694635, 0.33337095, 0.38776224, 0.14845319, 0.84124604, 0.31626841, 0.056422165, 0.26086189, 0.13846401, 0.33879658, 0.46905431, 0.38783263, 0.64666375], 'meta.uuid': 'TE_287373532778_002-and-MO_878712978062_003-1710527503-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0. 0. 0. ] [0.42167527 0.12670934 0.83616485] [0.76407163 0.11901097 0.46383249] [0.97666119 0.36725824 0.58694635] [0.33337095 0.38776224 0.14845319] [0.84124604 0.31626841 0.05642217] [0.26086189 0.13846401 0.33879658] [0.46905431 0.38783263 0.64666375]] spacegroup = 2 cell = [[5.0388, 0, 0], [2.3835188091502, 8.3912487942158, 0], [-0.88857904446748, -0.084323078272643, 4.9092181648613]] ========================================= 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 8 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 19 steps. Minimization converged after 17 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 19 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 20 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 17 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 16 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 5 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 4 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 3 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 3 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 4 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 4 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 6 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 8 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 6 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 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 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 6 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 10 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 9 steps. Minimization converged after 8 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 7 steps. Minimization converged after 10 steps. Minimization converged after 8 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 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 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 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 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 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 8 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 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 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 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 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 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 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 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 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 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 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 8 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]: [[ 1.80379 1.05722 0.75501 0.07441 0.02575 0.14125] [ 1.05722 1.58434 0.71531 -0.14158 0.04524 0.14944] [ 0.75501 0.71531 1.79667 -0.14987 0.04539 0.02078] [ 0.07441 -0.14158 -0.14987 0.26601 -0.03007 -0.0716 ] [ 0.02575 0.04524 0.04539 -0.03007 0.23718 -0.08171] [ 0.14125 0.14944 0.02078 -0.0716 -0.08171 0.30629]] 95%% Error estimate [ASE units]: [[0.00386 0.0031 0.00108 0.00067 0.00181 0.00045] [0.0031 0.00404 0.00141 0.00062 0.0022 0.00382] [0.00108 0.00141 0.00087 0.00109 0.00058 0.00143] [0.00067 0.00062 0.00109 0.00023 0.00055 0.00061] [0.00181 0.0022 0.00058 0.00055 0.00103 0.00033] [0.00045 0.00382 0.00143 0.00061 0.00033 0.0008 ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[288.99936 169.38605 120.9654 11.92148 4.12498 22.63105] [169.38605 253.83889 114.60571 -22.68416 7.24756 23.94247] [120.9654 114.60571 287.85813 -24.01243 7.27152 3.32997] [ 11.92148 -22.68416 -24.01243 42.61876 -4.81716 -11.47174] [ 4.12498 7.24756 7.27152 -4.81716 38.00073 -13.09219] [ 22.63105 23.94247 3.32997 -11.47174 -13.09219 49.07255]] 95 %% Error estimate [GPa]: [[0.61806 0.4967 0.17299 0.10686 0.29046 0.07152] [0.4967 0.64799 0.22522 0.09978 0.35217 0.61263] [0.17299 0.22522 0.14009 0.17428 0.09293 0.22935] [0.10686 0.09978 0.17428 0.03738 0.08796 0.09697] [0.29046 0.35217 0.09293 0.08796 0.16536 0.05267] [0.07152 0.61263 0.22935 0.09697 0.05267 0.1274 ]] Maximum deviation from material symmetry [GPa] = 0.00000 Bulk modulus [GPa] = 170.07212 Unique elastic constants for space group 2 [GPa] ['c11', 'c12', 'c13', 'c14', 'c15', 'c16', 'c22', 'c23', 'c24', 'c25', 'c26', 'c33', 'c34', 'c35', 'c36', 'c44', 'c45', 'c46', 'c55', 'c56', 'c66'] [288.99936419283256, 169.38605244539065, 120.96540285945454, 11.921477602449132, 4.124978860542059, 22.63105380259231, 253.83889072061243, 114.6057107441615, -22.684161461737126, 7.247557079619936, 23.942472920824773, 287.8581296521421, -24.0124326283846, 7.271519368326716, 3.3299650723697836, 42.618760443369965, -4.817161723252187, -11.471739930569287, 38.00072517110447, -13.092185579805768, 49.07255357340162] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.29865 Isotropic bulk modulus [GPa] = 179.52188 Isotropic shear modulus [GPa] = 46.63955