Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Fe', 'Nb'] 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': 7.1408e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_907402314345_002-and-MO_959249795837_003-1711748489-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.1408, 0, 0], [0, 7.1408, 0], [0, 0, 7.1408]] ========================================= 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. 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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 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. 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]: [[16.50583 8.61506 8.61506 -0.00002 0.00001 -0. ] [ 8.61506 16.50583 8.61506 -0. -0. 0.00001] [ 8.61506 8.61506 16.50583 0. 0.00001 0. ] [-0.00002 -0. 0. 5.79524 -0. -0. ] [ 0.00001 -0. 0.00001 -0. 5.79524 0. ] [-0. 0.00001 0. -0. 0. 5.79524]] 95%% Error estimate [ASE units]: [[0.0001 0.00011 0.00011 0.00004 0.00001 0.00001] [0.00011 0.00009 0.0001 0.00001 0.00007 0.00001] [0.00011 0.0001 0.0001 0.00001 0.00001 0.00004] [0.00004 0.00001 0.00001 0.00005 0. 0. ] [0.00001 0.00007 0.00001 0. 0.00006 0.00001] [0.00001 0.00001 0.00004 0. 0.00001 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000020 R E S U L T S Elastic constants [GPa]: [[2644.52607 1380.28467 1380.28465 -0.00325 0.00103 -0.00032] [1380.28467 2644.52587 1380.28466 -0.00023 -0.00017 0.0013 ] [1380.28465 1380.28466 2644.52601 0.00021 0.00219 0.00038] [ -0.00325 -0.00023 0.00021 928.49967 -0.00027 -0.00001] [ 0.00103 -0.00017 0.00219 -0.00027 928.49968 0.00009] [ -0.00032 0.0013 0.00038 -0.00001 0.00009 928.49967]] 95 %% Error estimate [GPa]: [[0.01616 0.01702 0.01753 0.00607 0.00081 0.00201] [0.01702 0.01504 0.01616 0.002 0.01188 0.00122] [0.01753 0.01616 0.01553 0.00183 0.00219 0.00636] [0.00607 0.002 0.00183 0.00746 0.00027 0.00062] [0.00081 0.01188 0.00219 0.00027 0.00908 0.00127] [0.00201 0.00122 0.00636 0.00062 0.00127 0.00576]] Maximum deviation from material symmetry [GPa] = 0.00325 Bulk modulus [GPa] = 1801.69843 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [2644.526074294131, 1380.2846651819777, 928.499667113938] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.42119 Isotropic bulk modulus [GPa] = 1801.69843 Isotropic shear modulus [GPa] = 796.13927