Model name? EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 Stoichiometric species (literal list of strings)? ['Ni', 'Zr'] Prototype label? A2B_cF24_227_c_b 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': 7.0039e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_634578115009_002-and-MO_149104665840_005-1711748636-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.0039, 0, 0], [0, 7.0039, 0], [0, 0, 7.0039]] ========================================= 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 0 steps. 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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 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. 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]: [[ 3.58973 1.71286 1.71286 0. -0. -0.00001] [ 1.71286 3.58973 1.71286 0. -0. 0. ] [ 1.71286 1.71286 3.58973 0. -0. 0.00002] [ 0. 0. 0. 1.05841 -0. -0. ] [-0. -0. -0. -0. 1.05841 0. ] [-0.00001 0. 0.00002 -0. 0. 1.0584 ]] 95%% Error estimate [ASE units]: [[0.00018 0.00006 0.00006 0.00006 0.00001 0.00002] [0.00006 0.00018 0.00006 0.00001 0.00001 0.00007] [0.00006 0.00006 0.00018 0.00001 0.00002 0.00002] [0.00006 0.00001 0.00001 0. 0. 0.00001] [0.00001 0.00001 0.00002 0. 0.00001 0.00001] [0.00002 0.00007 0.00002 0.00001 0.00001 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000019 R E S U L T S Elastic constants [GPa]: [[575.13793 274.43061 274.43062 0.00017 -0.00012 -0.00126] [274.43061 575.13794 274.43062 0.0002 -0.00032 0.00006] [274.43062 274.43062 575.13792 0.00021 -0.00016 0.00307] [ 0.00017 0.0002 0.00021 169.57545 -0.00002 -0.00074] [ -0.00012 -0.00032 -0.00016 -0.00002 169.57531 0.00001] [ -0.00126 0.00006 0.00307 -0.00074 0.00001 169.57488]] 95 %% Error estimate [GPa]: [[0.02942 0.00988 0.00966 0.00899 0.00132 0.00251] [0.00988 0.02939 0.00974 0.00234 0.00101 0.01116] [0.00966 0.00974 0.02947 0.00146 0.00266 0.00247] [0.00899 0.00234 0.00146 0.00074 0.00024 0.00107] [0.00132 0.00101 0.00266 0.00024 0.00096 0.0014 ] [0.00251 0.01116 0.00247 0.00107 0.0014 0.00112]] Maximum deviation from material symmetry [GPa] = 0.00307 Bulk modulus [GPa] = 374.66639 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [575.1379341652565, 274.43061186325525, 169.57544620115] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.13179 Isotropic bulk modulus [GPa] = 374.66639 Isotropic shear modulus [GPa] = 161.60806