Model name? EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Stoichiometric species (literal list of strings)? ['Al', 'Pd'] Prototype label? A21B8_tI116_88_a5f_2f 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': 1.2975e-09, 'parameter-names.source-value': ['c/a', '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': [0.84154143, 0.56687121, 0.16617252, 0.77721219, 0.76480042, 0.65384019, 0.30241053, 0.22629228, 0.95984637, 0.89553757, 0.71517035, 0.23762875, 0.36811932, 0.082290835, 0.83506878, 0.10141532, 0.61180802, 0.63511085, 0.46250888, 0.077844813, 0.47070438, 0.68402215], 'meta.uuid': 'TE_376667022823_002-and-MO_878712978062_003-1710528359-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.56687121 0.41617252 0.90221219] [0.26480042 0.40384019 0.92741053] [0.22629228 0.20984637 0.02053757] [0.21517035 0.98762875 0.99311932] [0.58229084 0.58506878 0.72641532] [0.11180802 0.38511085 0.08750888] [0.07784481 0.72070438 0.80902215]] spacegroup = 88 cell = [[12.975, 0, 0], [0, 12.975, 0], [0, 0, 10.919]] ========================================= 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 0 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 24 steps. Minimization converged after 24 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 24 steps. Minimization converged after 23 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 17 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 16 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 23 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 18 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 17 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 12 steps. Minimization converged after 12 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 17 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 17 steps. Minimization converged after 18 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 16 steps. Minimization converged after 18 steps. Minimization converged after 15 steps. Minimization converged after 18 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 10 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 7 steps. Minimization converged after 6 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 9 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 5 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 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 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 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 14 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 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 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 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 9 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.84111 0.38688 0.49106 -0.00001 -0.00001 0.01295] [ 0.38688 0.84111 0.49134 0.00001 0. -0.01292] [ 0.49106 0.49134 0.8959 0. -0. -0. ] [-0.00001 0.00001 0. 0.13021 0. 0.00001] [-0.00001 0. -0. 0. 0.13021 -0.00001] [ 0.01295 -0.01292 -0. 0.00001 -0.00001 0.05874]] 95%% Error estimate [ASE units]: [[0.00036 0.00107 0.00156 0.00009 0.00006 0.00038] [0.00107 0.00036 0.00046 0.00001 0.00005 0.00036] [0.00156 0.00046 0.00186 0. 0.00001 0.0001 ] [0.00009 0.00001 0. 0.00028 0. 0.00007] [0.00006 0.00005 0.00001 0. 0.0003 0.00001] [0.00038 0.00036 0.0001 0.00007 0.00001 0.00062]] Maximum deviation from material symmetry [ASE units]: 0.000282 R E S U L T S Elastic constants [GPa]: [[134.76 61.98575 78.67577 -0.00083 -0.00088 2.07484] [ 61.98575 134.76024 78.72099 0.00096 0.00013 -2.07073] [ 78.67577 78.72099 143.53972 0.00014 -0.00001 -0.00026] [ -0.00083 0.00096 0.00014 20.86148 0.00022 0.00131] [ -0.00088 0.00013 -0.00001 0.00022 20.86221 -0.00113] [ 2.07484 -2.07073 -0.00026 0.00131 -0.00113 9.41168]] 95 %% Error estimate [GPa]: [[0.05804 0.1708 0.25046 0.01441 0.01001 0.06048] [0.1708 0.05846 0.07333 0.00229 0.00775 0.05689] [0.25046 0.07333 0.29782 0.00051 0.0022 0.01559] [0.01441 0.00229 0.00051 0.04478 0.00033 0.01128] [0.01001 0.00775 0.0022 0.00033 0.04727 0.00114] [0.06048 0.05689 0.01559 0.01128 0.00114 0.09977]] Maximum deviation from material symmetry [GPa] = 0.04522 Bulk modulus [GPa] = 93.79287 Unique elastic constants for space group 88 [GPa] ['c11', 'c12', 'c13', 'c16', 'c33', 'c44', 'c66'] [134.7600013049922, 61.98574517753328, 78.67576947573934, 2.074837607264996, 143.53972044631664, 20.861482803312448, 9.411678270058028] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.03717 Isotropic bulk modulus [GPa] = 94.43140 Isotropic shear modulus [GPa] = 21.03496