Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 Stoichiometric species (literal list of strings)? ['Co', 'Ti'] 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': 6.8012e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_357891116361_002-and-MO_870117231765_000-1713904359-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.8012, 0, 0], [0, 6.8012, 0], [0, 0, 6.8012]] ========================================= 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. 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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]: [[ 1.42965 0.76124 0.76124 0. 0. -0. ] [ 0.76124 1.42965 0.76124 0. -0. 0. ] [ 0.76124 0.76124 1.42965 -0. -0. -0. ] [ 0. 0. -0. 0.49834 0. 0. ] [ 0. -0. -0. 0. 0.49834 0. ] [-0. 0. -0. 0. 0. 0.49834]] 95%% Error estimate [ASE units]: [[0.00002 0.00001 0.00001 0. 0. 0.00001] [0.00001 0.00002 0.00001 0. 0.00001 0. ] [0.00001 0.00001 0.00002 0. 0. 0.00001] [0. 0. 0. 0.00002 0. 0. ] [0. 0.00001 0. 0. 0.00001 0. ] [0.00001 0. 0.00001 0. 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000003 R E S U L T S Elastic constants [GPa]: [[229.05586 121.96439 121.96437 0.0002 0.00024 -0.00007] [121.96439 229.05586 121.9644 0.00004 -0.00002 0.00022] [121.96437 121.9644 229.05586 -0.00004 -0. -0.00046] [ 0.0002 0.00004 -0.00004 79.84252 0.00022 0.00031] [ 0.00024 -0.00002 -0. 0.00022 79.84252 0.00009] [ -0.00007 0.00022 -0.00046 0.00031 0.00009 79.84252]] 95 %% Error estimate [GPa]: [[0.00323 0.00106 0.00087 0.00059 0.00063 0.0019 ] [0.00106 0.00323 0.001 0.00032 0.00115 0.00034] [0.00087 0.001 0.00323 0.00025 0.00046 0.00089] [0.00059 0.00032 0.00025 0.00324 0.0003 0.00047] [0.00063 0.00115 0.00046 0.0003 0.00227 0.00037] [0.0019 0.00034 0.00089 0.00047 0.00037 0.00413]] Maximum deviation from material symmetry [GPa] = 0.00046 Bulk modulus [GPa] = 157.66154 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [229.05585687124452, 121.96439229734303, 79.84251608008915] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.43765 Isotropic bulk modulus [GPa] = 157.66154 Isotropic shear modulus [GPa] = 68.05037