Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Al', 'Pt'] 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': 5.8747e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_067864423237_002-and-MO_870117231765_000-1713904357-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.8747, 0, 0], [0, 5.8747, 0], [0, 0, 5.8747]] ========================================= 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]: [[ 0.83766 0.70049 0.70049 0. 0. 0. ] [ 0.70049 0.83766 0.70049 0. -0. -0. ] [ 0.70049 0.70049 0.83766 -0. -0. 0. ] [ 0. 0. -0. -0.13724 -0. -0. ] [ 0. -0. -0. -0. -0.13724 -0. ] [ 0. -0. 0. -0. -0. -0.13724]] 95%% Error estimate [ASE units]: [[0.00003 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00003 0.00001 0.00001 0. 0. ] [0.00001 0.00001 0.00003 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[134.20855 112.23022 112.23032 0. 0.00022 0.00001] [112.23022 134.20855 112.23029 0.00003 -0.00006 -0.00001] [112.23032 112.23029 134.20864 -0.00022 -0.00007 0. ] [ 0. 0.00003 -0.00022 -21.98849 -0. -0.00012] [ 0.00022 -0.00006 -0.00007 -0. -21.98865 -0. ] [ 0.00001 -0.00001 0. -0.00012 -0. -21.98849]] 95 %% Error estimate [GPa]: [[0.00475 0.00219 0.00215 0.00025 0.0002 0.00001] [0.00219 0.00473 0.00213 0.00111 0.00026 0.00015] [0.00215 0.00213 0.00479 0.00024 0.0005 0.00063] [0.00025 0.00111 0.00024 0.0007 0.0003 0.00074] [0.0002 0.00026 0.0005 0.0003 0.0004 0. ] [0.00001 0.00015 0.00063 0.00074 0. 0.00075]] Maximum deviation from material symmetry [GPa] = 0.00022 Bulk modulus [GPa] = 119.55638 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [134.2085470496299, 112.23022073363951, -21.98849478685249] WARNING: Nearest isotropic state not computed.