Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Al', 'Pd'] 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': 6.0504e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_153935986211_002-and-MO_870117231765_000-1713904356-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.0504, 0, 0], [0, 6.0504, 0], [0, 0, 6.0504]] ========================================= 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. Minimization converged after 1 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]: [[ 0.39668 0.51162 0.51162 0. -0. -0. ] [ 0.51162 0.39668 0.51162 -0. 0. -0. ] [ 0.51162 0.51162 0.39668 0. 0. -0. ] [ 0. -0. 0. -0.27483 -0. -0. ] [-0. 0. 0. -0. -0.27483 0. ] [-0. -0. -0. -0. 0. -0.27483]] 95%% Error estimate [ASE units]: [[0.00001 0.00002 0.00002 0. 0.00001 0.00001] [0.00002 0.00001 0.00002 0.00001 0. 0. ] [0.00002 0.00002 0.00001 0. 0. 0.00001] [0. 0.00001 0. 0. 0. 0. ] [0.00001 0. 0. 0. 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[ 63.55499 81.96989 81.96989 0.00009 -0. -0.00001] [ 81.96989 63.55499 81.96989 -0.00033 0.00006 -0.00014] [ 81.96989 81.96989 63.55499 0.00009 0.00004 -0.00005] [ 0.00009 -0.00033 0.00009 -44.03217 -0.00001 -0.00007] [ -0. 0.00006 0.00004 -0.00001 -44.03202 0. ] [ -0.00001 -0.00014 -0.00005 -0.00007 0. -44.03286]] 95 %% Error estimate [GPa]: [[0.00155 0.00305 0.00268 0.00014 0.00145 0.00141] [0.00305 0.00151 0.0027 0.00093 0.00016 0.00015] [0.00268 0.0027 0.00153 0.00026 0.00015 0.00124] [0.00014 0.00093 0.00026 0.00048 0.00009 0.00018] [0.00145 0.00016 0.00015 0.00009 0.00065 0.00006] [0.00141 0.00015 0.00124 0.00018 0.00006 0.00069]] Maximum deviation from material symmetry [GPa] = 0.00069 Bulk modulus [GPa] = 75.83159 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [63.554990103180856, 81.96989418717716, -44.03217075293478] WARNING: Nearest isotropic state not computed.