Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Mg', 'Pb'] Prototype label? A2B_cF12_225_c_a 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': 7.160700000000001e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_793323705154_002-and-MO_870117231765_000-1713904358-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Pb'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[7.1607, 0, 0], [0, 7.1607, 0], [0, 0, 7.1607]] ========================================= 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 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 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 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 0 steps. Minimization converged after 0 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. 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 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. 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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]: [[ 0.17555 0.19515 0.19515 -0. -0. 0. ] [ 0.19515 0.17555 0.19515 0. 0. -0. ] [ 0.19515 0.19515 0.17555 0. -0. -0. ] [-0. 0. 0. -0.01965 0. -0. ] [-0. 0. -0. 0. -0.01965 0. ] [ 0. -0. -0. -0. 0. -0.01965]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[28.12632 31.26612 31.26612 -0.00001 -0.00001 0. ] [31.26612 28.12631 31.26612 0. 0.00001 -0. ] [31.26612 31.26612 28.12631 0. -0. -0.00001] [-0.00001 0. 0. -3.14809 0. -0. ] [-0.00001 0.00001 -0. 0. -3.1481 0. ] [ 0. -0. -0.00001 -0. 0. -3.14809]] 95 %% Error estimate [GPa]: [[0.00019 0.00016 0.00016 0.00004 0.00002 0.00001] [0.00016 0.00021 0.00016 0.00008 0.00003 0.00016] [0.00016 0.00016 0.0002 0.00009 0.00001 0.00002] [0.00004 0.00008 0.00009 0.00147 0. 0.00007] [0.00002 0.00003 0.00001 0. 0.00152 0.00001] [0.00001 0.00016 0.00002 0.00007 0.00001 0.00149]] Maximum deviation from material symmetry [GPa] = 0.00001 Bulk modulus [GPa] = 30.21952 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [28.126315229429277, 31.26612325997427, -3.1480943433479234] WARNING: Nearest isotropic state not computed.