Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Fe', 'Ni'] 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': 6.6631e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_100043649315_002-and-MO_870117231765_000-1713904360-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6631, 0, 0], [0, 6.6631, 0], [0, 0, 6.6631]] ========================================= 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. 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 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 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 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 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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 1.47475 0.81513 0.81513 0. -0. 0. ] [ 0.81513 1.47475 0.81513 0. -0. 0. ] [ 0.81513 0.81513 1.47475 -0. -0. -0. ] [ 0. 0. -0. 0.49186 -0. 0. ] [-0. -0. -0. -0. 0.49186 -0. ] [ 0. 0. -0. 0. -0. 0.49185]] 95%% Error estimate [ASE units]: [[0.00005 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00005 0.00002 0. 0.00002 0.00001] [0.00002 0.00002 0.00005 0.00001 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0.00002 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[236.28166 130.59782 130.59797 0.00069 -0.00002 0. ] [130.59782 236.28165 130.59808 0.00006 -0.00004 0.00001] [130.59797 130.59808 236.28164 -0.00037 -0.00046 -0.00014] [ 0.00069 0.00006 -0.00037 78.8039 -0.00001 0.00001] [ -0.00002 -0.00004 -0.00046 -0.00001 78.80386 -0.00003] [ 0. 0.00001 -0.00014 0.00001 -0.00003 78.80374]] 95 %% Error estimate [GPa]: [[0.0081 0.00338 0.00254 0.00064 0.00069 0.00059] [0.00338 0.00831 0.00282 0.00034 0.00248 0.00176] [0.00254 0.00282 0.00812 0.00093 0.00047 0.00023] [0.00064 0.00034 0.00093 0.0003 0.00017 0.00029] [0.00069 0.00248 0.00047 0.00017 0.00009 0.00015] [0.00059 0.00176 0.00023 0.00029 0.00015 0.00019]] Maximum deviation from material symmetry [GPa] = 0.00069 Bulk modulus [GPa] = 165.82585 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [236.28165716369656, 130.59782158667375, 78.80389999665252] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.43780 Isotropic bulk modulus [GPa] = 165.82585 Isotropic shear modulus [GPa] = 67.16138