Model name? EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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': 6.657600000000001e-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_036303866285_000-1711748441-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 = [[6.6576, 0, 0], [0, 6.6576, 0], [0, 0, 6.6576]] ========================================= 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]: [[ 1.49925 0.79158 0.79158 0. 0. -0. ] [ 0.79158 1.49925 0.79157 0. -0. 0. ] [ 0.79158 0.79157 1.49925 0. -0. -0. ] [ 0. 0. 0. 0.62115 0. 0. ] [ 0. -0. -0. 0. 0.62116 -0. ] [-0. 0. -0. 0. -0. 0.62116]] 95%% Error estimate [ASE units]: [[0.00007 0.00011 0.0001 0. 0. 0. ] [0.00011 0.00007 0.0001 0. 0. 0. ] [0.0001 0.0001 0.00007 0. 0. 0. ] [0. 0. 0. 0.00018 0. 0. ] [0. 0. 0. 0. 0.00013 0. ] [0. 0. 0. 0. 0. 0.00017]] Maximum deviation from material symmetry [ASE units]: 0.000007 R E S U L T S Elastic constants [GPa]: [[240.2064 126.82487 126.82449 0.00007 0.00001 -0.0002 ] [126.82487 240.20649 126.82375 0.00005 -0.00005 0.00006] [126.82449 126.82375 240.20637 0.00004 -0.00002 -0.00004] [ 0.00007 0.00005 0.00004 99.51971 0.00002 0.0001 ] [ 0.00001 -0.00005 -0.00002 0.00002 99.5202 -0.00001] [ -0.0002 0.00006 -0.00004 0.0001 -0.00001 99.52043]] 95 %% Error estimate [GPa]: [[0.01142 0.01692 0.01656 0.0003 0.00046 0.00051] [0.01692 0.0114 0.01578 0.00043 0.00043 0.0003 ] [0.01656 0.01578 0.01144 0.00002 0.00046 0.00024] [0.0003 0.00043 0.00002 0.02929 0.00005 0.00009] [0.00046 0.00043 0.00046 0.00005 0.02055 0.00003] [0.00051 0.0003 0.00024 0.00009 0.00003 0.02771]] Maximum deviation from material symmetry [GPa] = 0.00113 Bulk modulus [GPa] = 164.61839 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [240.20639583488037, 126.82487348176538, 99.5197084208519] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.61646 Isotropic bulk modulus [GPa] = 164.61839 Isotropic shear modulus [GPa] = 79.46067