Model name? MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 Stoichiometric species (literal list of strings)? ['Al', 'V'] Prototype label? A23B4_hP54_194_fh3k_ah 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': 7.6748e-10, 'parameter-names.source-value': ['c/a', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7'], 'parameter-values.source-value': [2.3583807, 0.10922152, 0.8429981, 0.22841808, 0.79090914, 0.028836243, 0.87668089, 0.61982939, 0.54034199, 0.15337391], 'meta.uuid': 'TE_760447050586_002-and-MO_344724145339_002-1710528427-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'V', 'V'] representative atom coordinates = [[0.33333333 0.66666667 0.10922152] [0.8429981 0.6859962 0.25 ] [0.20909086 0.41818172 0.97116376] [0.12331911 0.24663822 0.38017061] [0.45965801 0.91931602 0.84662609] [0. 0. 0. ] [0.22841808 0.45683616 0.25 ]] spacegroup = 194 cell = [[7.6748, 0, 0], [-3.8374, 6.6465717689648, 0], [0, 0, 18.1001]] ========================================= 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 2 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 12 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 19 steps. Minimization converged after 22 steps. Minimization converged after 23 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 18 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 21 steps. Minimization converged after 21 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 22 steps. Minimization converged after 22 steps. Minimization converged after 21 steps. Minimization converged after 22 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 18 steps. Minimization converged after 18 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 20 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 16 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 19 steps. Minimization converged after 19 steps. Minimization converged after 19 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 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 11 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 20 steps. Minimization converged after 20 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 9 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 10 steps. Minimization converged after 11 steps. Minimization converged after 16 steps. Minimization converged after 16 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 16 steps. Minimization converged after 10 steps. Minimization converged after 13 steps. Minimization converged after 13 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 10 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 15 steps. Minimization converged after 15 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 13 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 11 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 17 steps. Minimization converged after 17 steps. Minimization converged after 10 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 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 10 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 14 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 10 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 10 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 12 steps. Minimization converged after 12 steps. Minimization converged after 8 steps. Minimization converged after 10 steps. Minimization converged after 10 steps. Minimization converged after 9 steps. Minimization converged after 10 steps. Minimization converged after 11 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 10 steps. Minimization converged after 12 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 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 14 steps. Minimization converged after 14 steps. Minimization converged after 12 steps. Minimization converged after 12 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 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 11 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 11 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 13 steps. Minimization converged after 15 steps. Minimization converged after 13 steps. Minimization converged after 10 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 9 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 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 5 steps. Minimization converged after 9 steps. Minimization converged after 8 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 8 steps. Minimization converged after 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. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 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 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 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 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 13 steps. Minimization converged after 13 steps. Minimization converged after 8 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 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 6 steps. Minimization converged after 6 steps. Minimization converged after 7 steps. Minimization converged after 7 steps. Minimization converged after 5 steps. Minimization converged after 7 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 8 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 6 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 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 6 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 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 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 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 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 3 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 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 3 steps. Minimization converged after 3 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 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 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 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 4 steps. Minimization converged after 4 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 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 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 4 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 3 steps. Minimization converged after 3 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 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 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 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 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 2 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 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 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 3 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. 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Minimization converged after 3 steps. Minimization converged after 3 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 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 1 steps. 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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 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. 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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]: [[ 0.8777 0.40997 0.43376 0.00003 -0. 0. ] [ 0.40997 0.87658 0.43466 0. 0.00001 -0. ] [ 0.43376 0.43466 0.91585 -0. -0. 0.00002] [ 0.00003 0. -0. 0.24064 -0. -0. ] [-0. 0.00001 -0. -0. 0.24042 0.00001] [ 0. -0. 0.00002 -0. 0.00001 0.23275]] 95%% Error estimate [ASE units]: [[0.00078 0.00166 0.00146 0.00016 0.00015 0.00001] [0.00166 0.00055 0.00084 0.00007 0.00008 0.00016] [0.00146 0.00084 0.00071 0. 0.00001 0.00008] [0.00016 0.00007 0. 0.00024 0.00003 0.00005] [0.00015 0.00008 0.00001 0.00003 0.00029 0.00004] [0.00001 0.00016 0.00008 0.00005 0.00004 0.00009]] Maximum deviation from material symmetry [ASE units]: 0.001118 R E S U L T S Elastic constants [GPa]: [[140.62243 65.68428 69.4955 0.00435 -0.00054 0.00006] [ 65.68428 140.4433 69.63974 0.00041 0.00088 -0.00058] [ 69.4955 69.63974 146.73578 -0.00002 -0.00002 0.00301] [ 0.00435 0.00041 -0.00002 38.55545 -0.00006 -0.00048] [ -0.00054 0.00088 -0.00002 -0.00006 38.52009 0.00151] [ 0.00006 -0.00058 0.00301 -0.00048 0.00151 37.29037]] 95 %% Error estimate [GPa]: [[0.12502 0.26626 0.23381 0.02529 0.0247 0.00154] [0.26626 0.08747 0.13494 0.01071 0.01303 0.02504] [0.23381 0.13494 0.11409 0.00054 0.00119 0.01289] [0.02529 0.01071 0.00054 0.03805 0.00438 0.00798] [0.0247 0.01303 0.00119 0.00438 0.0466 0.00637] [0.00154 0.02504 0.01289 0.00798 0.00637 0.01403]] Maximum deviation from material symmetry [GPa] = 0.17913 Bulk modulus [GPa] = 92.94685 Unique elastic constants for space group 194 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [140.62243132767247, 65.68427834512204, 69.49549685367845, 146.73577712560856, 38.555446790528244] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.05944 Isotropic bulk modulus [GPa] = 93.01927 Isotropic shear modulus [GPa] = 37.72673