Model name? EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.5843e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_922363340570_000-1711748399-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5843, 0, 0], [0, 6.5843, 0], [0, 0, 6.5843]] ========================================= 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]: [[ 3.03371 1.44131 1.44131 -0. -0. -0. ] [ 1.44131 3.03371 1.44131 -0. -0. -0. ] [ 1.44131 1.44131 3.03371 -0. 0. -0. ] [-0. -0. -0. 1.22058 0.00001 -0. ] [-0. -0. 0. 0.00001 1.22058 0. ] [-0. -0. -0. -0. 0. 1.22058]] 95%% Error estimate [ASE units]: [[0.00003 0.00005 0.00005 0. 0. 0. ] [0.00005 0.00003 0.00005 0. 0. 0. ] [0.00005 0.00005 0.00003 0. 0. 0.00001] [0. 0. 0. 0.00002 0.00001 0. ] [0. 0. 0. 0.00001 0.00004 0.00001] [0. 0. 0.00001 0. 0.00001 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[486.05418 230.92284 230.92284 -0.00002 -0.00015 -0.00018] [230.92284 486.05397 230.92284 -0.00003 -0.00003 -0.00011] [230.92284 230.92284 486.05405 -0.00008 0.00046 -0.00007] [ -0.00002 -0.00003 -0.00008 195.55918 0.00088 -0. ] [ -0.00015 -0.00003 0.00046 0.00088 195.55849 0.00023] [ -0.00018 -0.00011 -0.00007 -0. 0.00023 195.55867]] 95 %% Error estimate [GPa]: [[0.00458 0.00793 0.00791 0.00028 0.00035 0.00046] [0.00793 0.00491 0.00796 0.00039 0.00016 0.00063] [0.00791 0.00796 0.00461 0.00056 0.00064 0.0019 ] [0.00028 0.00039 0.00056 0.0039 0.00096 0.00025] [0.00035 0.00016 0.00064 0.00096 0.00606 0.0009 ] [0.00046 0.00063 0.0019 0.00025 0.0009 0.00551]] Maximum deviation from material symmetry [GPa] = 0.00088 Bulk modulus [GPa] = 315.96658 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [486.0541771022129, 230.92283879606893, 195.55918069148012] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.46801 Isotropic bulk modulus [GPa] = 315.96658 Isotropic shear modulus [GPa] = 164.83895