Model name? EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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': 6.826e-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_763197941039_000-1711748514-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 = [[6.826, 0, 0], [0, 6.826, 0], [0, 0, 6.826]] ========================================= 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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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]: [[ 1.31866 0.82805 0.82805 0. -0. -0. ] [ 0.82805 1.31866 0.82805 -0. 0. -0. ] [ 0.82805 0.82805 1.31866 -0. -0. -0. ] [ 0. -0. -0. 0.59592 -0. 0. ] [-0. 0. -0. -0. 0.59592 -0. ] [-0. -0. -0. 0. -0. 0.59592]] 95%% Error estimate [ASE units]: [[0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000000 R E S U L T S Elastic constants [GPa]: [[211.27256 132.66832 132.66831 0.00002 -0. -0.00005] [132.66832 211.27259 132.6683 -0. 0. -0.00003] [132.66831 132.6683 211.27258 -0. -0. -0.00002] [ 0.00002 -0. -0. 95.47633 -0. 0. ] [ -0. 0. -0. -0. 95.47633 -0. ] [ -0.00005 -0.00003 -0.00002 0. -0. 95.47632]] 95 %% Error estimate [GPa]: [[0.00094 0.00168 0.00176 0.00003 0.00015 0.00012] [0.00168 0.00097 0.00175 0.00019 0.00003 0.00008] [0.00176 0.00175 0.00095 0.00011 0.00014 0.00003] [0.00003 0.00019 0.00011 0.00018 0.00011 0.00004] [0.00015 0.00003 0.00014 0.00011 0.00017 0.00028] [0.00012 0.00008 0.00003 0.00004 0.00028 0.00018]] Maximum deviation from material symmetry [GPa] = 0.00005 Bulk modulus [GPa] = 158.86973 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [211.2725640488794, 132.6683208822641, 95.47632610890071] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.97232 Isotropic bulk modulus [GPa] = 158.86973 Isotropic shear modulus [GPa] = 66.94280