Model name? EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.6379e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_036303866285_000-1711748401-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6379, 0, 0], [0, 6.6379, 0], [0, 0, 6.6379]] ========================================= 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]: [[ 2.17337 1.08787 1.08787 -0. 0. -0. ] [ 1.08787 2.17337 1.08787 0. 0. 0. ] [ 1.08787 1.08787 2.17336 0. 0. 0. ] [-0. 0. 0. 0.90795 0. -0. ] [ 0. 0. 0. 0. 0.90795 -0. ] [-0. 0. 0. -0. -0. 0.90795]] 95%% Error estimate [ASE units]: [[0.00007 0.00005 0.00005 0. 0. 0. ] [0.00005 0.00007 0.00005 0. 0. 0. ] [0.00005 0.00005 0.00007 0.00001 0.00001 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[348.21163 174.29525 174.29522 -0.00002 0.00008 -0.00001] [174.29525 348.2118 174.29526 0.00009 0.0001 0.0001 ] [174.29522 174.29526 348.21114 0.00008 0. 0.00007] [ -0.00002 0.00009 0.00008 145.46934 0.00005 -0.00056] [ 0.00008 0.0001 0. 0.00005 145.46932 -0.00009] [ -0.00001 0.0001 0.00007 -0.00056 -0.00009 145.46917]] 95 %% Error estimate [GPa]: [[0.0107 0.00736 0.00743 0.00038 0.00028 0.00039] [0.00736 0.0105 0.00739 0.00008 0.0002 0.0002 ] [0.00743 0.00739 0.01118 0.00089 0.00103 0.00058] [0.00038 0.00008 0.00089 0.00051 0.00006 0.0007 ] [0.00028 0.0002 0.00103 0.00006 0.00051 0.00035] [0.00039 0.0002 0.00058 0.0007 0.00035 0.00066]] Maximum deviation from material symmetry [GPa] = 0.00056 Bulk modulus [GPa] = 232.26734 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [348.21163365612756, 174.29525244866414, 145.4693350485355] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.56365 Isotropic bulk modulus [GPa] = 232.26734 Isotropic shear modulus [GPa] = 118.40958