Model name? EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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': 6.8047e-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_036303866285_000-1711748524-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 = [[6.8047, 0, 0], [0, 6.8047, 0], [0, 0, 6.8047]] ========================================= 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]: [[ 1.29191 0.69624 0.69624 0. -0. 0. ] [ 0.69624 1.29192 0.69624 0. 0. -0. ] [ 0.69624 0.69624 1.29191 0. 0. 0. ] [ 0. 0. 0. 0.52136 -0. -0. ] [-0. 0. 0. -0. 0.52137 -0. ] [ 0. -0. 0. -0. -0. 0.52137]] 95%% Error estimate [ASE units]: [[0.00002 0.00003 0.00003 0. 0. 0. ] [0.00003 0.00003 0.00003 0. 0. 0. ] [0.00003 0.00003 0.00002 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00001 0.00001] [0. 0. 0. 0. 0.00001 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000009 R E S U L T S Elastic constants [GPa]: [[206.98758 111.54976 111.54977 0.00002 -0. 0. ] [111.54976 206.98763 111.54977 0. 0.00022 -0.00001] [111.54977 111.54977 206.98755 0.00006 0.00002 0.00004] [ 0.00002 0. 0.00006 83.53134 -0.00003 -0.00006] [ -0. 0.00022 0.00002 -0.00003 83.53272 -0.00005] [ 0. -0.00001 0.00004 -0.00006 -0.00005 83.53271]] 95 %% Error estimate [GPa]: [[0.00383 0.00481 0.00499 0.00036 0.00019 0.00018] [0.00481 0.00406 0.00485 0.00014 0.0002 0.00049] [0.00499 0.00485 0.00376 0.00063 0.00028 0.00014] [0.00036 0.00014 0.00063 0.00139 0.00077 0.00006] [0.00019 0.0002 0.00028 0.00077 0.0018 0.00108] [0.00018 0.00049 0.00014 0.00006 0.00108 0.00149]] Maximum deviation from material symmetry [GPa] = 0.00139 Bulk modulus [GPa] = 143.36237 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [206.9875790495976, 111.54976194772382, 83.53133730948922] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.61335 Isotropic bulk modulus [GPa] = 143.36237 Isotropic shear modulus [GPa] = 66.77113