Model name? EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Stoichiometric species (literal list of strings)? ['Cr', 'Ni'] 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': 6.5876e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_030903509663_002-and-MO_657255834688_000-1711748436-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5876, 0, 0], [0, 6.5876, 0], [0, 0, 6.5876]] ========================================= 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 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 0 steps. Minimization converged after 0 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. 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. 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 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. 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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]: [[ 1.56682 0.59558 0.59558 -0. -0. -0. ] [ 0.59558 1.56682 0.59558 -0. 0. 0. ] [ 0.59558 0.59558 1.56682 0. 0. -0. ] [-0. -0. 0. 0.55095 -0. -0. ] [-0. 0. 0. -0. 0.55086 -0. ] [-0. 0. -0. -0. -0. 0.55086]] 95%% Error estimate [ASE units]: [[0.00006 0.00001 0.00002 0.00001 0.00001 0. ] [0.00001 0.00006 0.00002 0.00004 0. 0.00001] [0.00002 0.00002 0.00006 0.00001 0.00002 0.00002] [0.00001 0.00004 0.00001 0.00006 0. 0. ] [0.00001 0. 0.00002 0. 0.00007 0. ] [0. 0.00001 0.00002 0. 0. 0.00007]] Maximum deviation from material symmetry [ASE units]: 0.000086 R E S U L T S Elastic constants [GPa]: [[251.03195 95.42275 95.4227 -0.00018 -0.0001 -0.00022] [ 95.42275 251.03188 95.42275 -0.00005 0.00009 0.0002 ] [ 95.4227 95.42275 251.03188 0.00018 0.00005 -0.00045] [ -0.00018 -0.00005 0.00018 88.27159 -0. -0.00005] [ -0.0001 0.00009 0.00005 -0. 88.25786 -0.00002] [ -0.00022 0.0002 -0.00045 -0.00005 -0.00002 88.25797]] 95 %% Error estimate [GPa]: [[0.00934 0.00225 0.00275 0.00133 0.00168 0.00032] [0.00225 0.00928 0.00247 0.00586 0.00009 0.00156] [0.00275 0.00247 0.00927 0.00101 0.00339 0.00379] [0.00133 0.00586 0.00101 0.01017 0.00074 0.00026] [0.00168 0.00009 0.00339 0.00074 0.01063 0.00029] [0.00032 0.00156 0.00379 0.00026 0.00029 0.01063]] Maximum deviation from material symmetry [GPa] = 0.01373 Bulk modulus [GPa] = 147.29245 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [251.03194529372917, 95.42274844081767, 88.27158971771438] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.13815 Isotropic bulk modulus [GPa] = 147.29245 Isotropic shear modulus [GPa] = 83.92044