Model name? EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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': 6.5746e-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_922363340570_000-1711748523-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 = [[6.5746, 0, 0], [0, 6.5746, 0], [0, 0, 6.5746]] ========================================= 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]: [[ 2.58913 1.5349 1.5349 0. 0. 0.00001] [ 1.5349 2.58913 1.5349 0. 0. 0. ] [ 1.5349 1.5349 2.58913 0. 0. -0. ] [ 0. 0. 0. 0.87507 0.00001 -0. ] [ 0. 0. 0. 0.00001 0.87507 -0. ] [ 0.00001 0. -0. -0. -0. 0.87507]] 95%% Error estimate [ASE units]: [[0.00002 0.00009 0.00009 0. 0.00001 0.00002] [0.00009 0.00002 0.00009 0.00001 0. 0.00001] [0.00009 0.00009 0.00002 0.00009 0. 0.00001] [0. 0.00001 0.00009 0.00001 0.00001 0. ] [0.00001 0. 0. 0.00001 0.00001 0. ] [0.00002 0.00001 0.00001 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000012 R E S U L T S Elastic constants [GPa]: [[414.82472 245.91842 245.91845 0.00006 0.00004 0.00186] [245.91842 414.82475 245.91844 0.00008 0.00004 0.00002] [245.91845 245.91844 414.82473 0. 0.00002 -0.00028] [ 0.00006 0.00008 0. 140.20179 0.00095 -0.00006] [ 0.00004 0.00004 0.00002 0.00095 140.20184 -0.00013] [ 0.00186 0.00002 -0.00028 -0.00006 -0.00013 140.20198]] 95 %% Error estimate [GPa]: [[0.00341 0.01439 0.0144 0.00005 0.00113 0.00324] [0.01439 0.00339 0.01425 0.00169 0.00023 0.00099] [0.0144 0.01425 0.00339 0.01401 0.00036 0.00169] [0.00005 0.00169 0.01401 0.0023 0.00143 0.00051] [0.00113 0.00023 0.00036 0.00143 0.00213 0.00029] [0.00324 0.00099 0.00169 0.00051 0.00029 0.00252]] Maximum deviation from material symmetry [GPa] = 0.00186 Bulk modulus [GPa] = 302.22054 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [414.82471976849115, 245.91842372010095, 140.20179250514528] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.55527 Isotropic bulk modulus [GPa] = 302.22054 Isotropic shear modulus [GPa] = 114.47183