Model name? EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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_820335782779_000-1711748438-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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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]: [[ 1.56678 0.5956 0.59561 0. 0. -0. ] [ 0.5956 1.56678 0.5956 0. 0. -0. ] [ 0.59561 0.5956 1.56678 -0. 0. 0. ] [ 0. 0. -0. 0.55091 0. -0. ] [ 0. 0. 0. 0. 0.55094 -0. ] [-0. -0. 0. -0. -0. 0.55095]] 95%% Error estimate [ASE units]: [[0.00005 0.00003 0.00004 0.00001 0.00001 0. ] [0.00003 0.00005 0.00003 0. 0.00001 0.00001] [0.00004 0.00003 0.00005 0.00001 0. 0.00001] [0.00001 0. 0.00001 0.00004 0.00001 0. ] [0.00001 0.00001 0. 0.00001 0.00006 0.00001] [0. 0.00001 0.00001 0. 0.00001 0.00007]] Maximum deviation from material symmetry [ASE units]: 0.000035 R E S U L T S Elastic constants [GPa]: [[251.02639 95.42632 95.42719 0.00001 0.00013 -0.00001] [ 95.42632 251.0265 95.42642 0.00002 0.00008 -0.00005] [ 95.42719 95.42642 251.02637 -0.00019 0.00006 0.00008] [ 0.00001 0.00002 -0.00019 88.26609 0.00012 -0.00012] [ 0.00013 0.00008 0.00006 0.00012 88.26968 -0.00007] [ -0.00001 -0.00005 0.00008 -0.00012 -0.00007 88.27174]] 95 %% Error estimate [GPa]: [[0.00778 0.00547 0.00634 0.00201 0.00161 0.00073] [0.00547 0.00788 0.00557 0.00051 0.00103 0.00193] [0.00634 0.00557 0.00776 0.00095 0.00065 0.00149] [0.00201 0.00051 0.00095 0.00623 0.00082 0.00048] [0.00161 0.00103 0.00065 0.00082 0.00981 0.00115] [0.00073 0.00193 0.00149 0.00048 0.00115 0.01187]] Maximum deviation from material symmetry [GPa] = 0.00565 Bulk modulus [GPa] = 147.29323 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [251.0263906185526, 95.42631737995302, 88.26609277816206] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.13830 Isotropic bulk modulus [GPa] = 147.29323 Isotropic shear modulus [GPa] = 83.92223