Model name? MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 Stoichiometric species (literal list of strings)? ['Al', 'U'] 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': 7.6718e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_609711388342_002-and-MO_596300673917_002-1711748351-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'U'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.6718, 0, 0], [0, 7.6718, 0], [0, 0, 7.6718]] ========================================= 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 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. 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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]: [[ 2.15203 0.6419 0.64191 0. 0. -0. ] [ 0.6419 2.15203 0.64191 0. -0. -0. ] [ 0.64191 0.64191 2.15203 -0. -0. -0. ] [ 0. 0. -0. 0.44893 -0. 0. ] [ 0. -0. -0. -0. 0.44893 -0. ] [-0. -0. -0. 0. -0. 0.44893]] 95%% Error estimate [ASE units]: [[0.00001 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00001 0.00002 0. 0. 0. ] [0.00002 0.00002 0.00001 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]: 0.000009 R E S U L T S Elastic constants [GPa]: [[344.79334 102.84424 102.84563 0.00004 0.00002 -0.00006] [102.84424 344.79365 102.84509 0.0001 -0.00001 -0.00003] [102.84563 102.84509 344.79323 -0.00011 -0.00001 -0.00032] [ 0.00004 0.0001 -0.00011 71.92726 -0. 0.00001] [ 0.00002 -0.00001 -0.00001 -0. 71.92723 -0. ] [ -0.00006 -0.00003 -0.00032 0.00001 -0. 71.92702]] 95 %% Error estimate [GPa]: [[0.0009 0.00287 0.00265 0.00024 0.00056 0.00017] [0.00287 0.0015 0.00247 0.00031 0.00072 0.00039] [0.00265 0.00247 0.00115 0.00019 0.00012 0.00036] [0.00024 0.00031 0.00019 0.00019 0.00015 0.00016] [0.00056 0.00072 0.00012 0.00015 0.00034 0.00016] [0.00017 0.00039 0.00036 0.00016 0.00016 0.00017]] Maximum deviation from material symmetry [GPa] = 0.00139 Bulk modulus [GPa] = 183.49446 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [344.7933371711562, 102.84423881722859, 71.9272643772161] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.56955 Isotropic bulk modulus [GPa] = 183.49446 Isotropic shear modulus [GPa] = 88.55496