Model name? EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 Stoichiometric species (literal list of strings)? ['Fe', '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': 6.6823e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_100043649315_002-and-MO_657255834688_000-1711748518-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6823, 0, 0], [0, 6.6823, 0], [0, 0, 6.6823]] ========================================= 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]: [[ 2.62367 1.73054 1.73054 -0. 0. -0. ] [ 1.73054 2.62367 1.73054 -0. 0. 0. ] [ 1.73054 1.73054 2.62367 0. 0. -0. ] [-0. -0. 0. 0.95293 -0. -0. ] [ 0. 0. 0. -0. 0.95293 -0. ] [-0. 0. -0. -0. -0. 0.95293]] 95%% Error estimate [ASE units]: [[0.00001 0.00005 0.00005 0. 0. 0. ] [0.00005 0. 0.00005 0. 0. 0. ] [0.00005 0.00005 0.00001 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[420.3588 277.26361 277.26362 -0.00002 0. -0. ] [277.26361 420.35879 277.26362 -0.00003 0.00002 0.00001] [277.26362 277.26362 420.35879 0. 0.00001 -0.00005] [ -0.00002 -0.00003 0. 152.67638 -0.00001 -0.00001] [ 0. 0.00002 0.00001 -0.00001 152.67638 -0.00007] [ -0. 0.00001 -0.00005 -0.00001 -0.00007 152.67638]] 95 %% Error estimate [GPa]: [[0.00083 0.00747 0.00779 0.00013 0.00022 0.00017] [0.00747 0.0008 0.00774 0.00014 0.00012 0.00008] [0.00779 0.00774 0.00082 0.00034 0.00023 0.00005] [0.00013 0.00014 0.00034 0.00128 0.00006 0.00045] [0.00022 0.00012 0.00023 0.00006 0.00129 0.00005] [0.00017 0.00008 0.00005 0.00045 0.00005 0.00128]] Maximum deviation from material symmetry [GPa] = 0.00007 Bulk modulus [GPa] = 324.96201 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [420.3587962101958, 277.26360598941795, 152.67638387684423] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.83030 Isotropic bulk modulus [GPa] = 324.96201 Isotropic shear modulus [GPa] = 112.74599