Model name? EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 Stoichiometric species (literal list of strings)? ['Al', 'Au'] 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': 6.3042e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_793170536912_002-and-MO_115316750986_001-1711747885-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Au'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.3042, 0, 0], [0, 6.3042, 0], [0, 0, 6.3042]] ========================================= 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. 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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. 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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]: [[ 0.36436 0.26769 0.26769 0. -0. -0. ] [ 0.26769 0.36436 0.26769 -0. -0. -0. ] [ 0.26769 0.26769 0.36436 -0. -0. 0. ] [ 0. -0. -0. -0.07789 -0. -0. ] [-0. -0. -0. -0. -0.07789 0. ] [-0. -0. 0. -0. 0. -0.07789]] 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. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[ 58.37704 42.8885 42.88852 0. -0. -0. ] [ 42.8885 58.37704 42.88845 -0. -0. -0. ] [ 42.88852 42.88845 58.37705 -0. -0. 0.00003] [ 0. -0. -0. -12.47998 -0. -0.00001] [ -0. -0. -0. -0. -12.47997 0.00002] [ -0. -0. 0.00003 -0.00001 0.00002 -12.47998]] 95 %% Error estimate [GPa]: [[0.00038 0.00025 0.00026 0.00017 0.00029 0.00009] [0.00025 0.00028 0.00019 0.0003 0.00008 0.0001 ] [0.00026 0.00019 0.00024 0.00002 0.00007 0.00005] [0.00017 0.0003 0.00002 0.00006 0.00011 0.0004 ] [0.00029 0.00008 0.00007 0.00011 0.00002 0.00001] [0.00009 0.0001 0.00005 0.0004 0.00001 0.00006]] Maximum deviation from material symmetry [GPa] = 0.00005 Bulk modulus [GPa] = 48.05134 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [58.377037376699, 42.888501842629445, -12.479978169130952] WARNING: Nearest isotropic state not computed.