Model name? MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 Stoichiometric species (literal list of strings)? ['Fe', 'Nb'] 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': 6.895500000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_907402314345_002-and-MO_162036141261_002-1711748492-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Nb'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.8955, 0, 0], [0, 6.8955, 0], [0, 0, 6.8955]] ========================================= 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 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 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. 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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]: [[ 1.72895 0.93494 0.93494 0. -0. 0. ] [ 0.93494 1.72895 0.93494 0. 0. 0. ] [ 0.93494 0.93494 1.72895 0. 0. -0. ] [ 0. 0. 0. 0.40865 0. -0. ] [-0. 0. 0. 0. 0.40865 -0. ] [ 0. 0. -0. -0. -0. 0.40865]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[277.00767 149.79327 149.79328 0.00001 -0.00008 0.00001] [149.79327 277.00755 149.79328 0.00002 0.00001 0.00001] [149.79328 149.79328 277.00771 0. 0. -0.00001] [ 0.00001 0.00002 0. 65.47322 0.00023 -0. ] [ -0.00008 0.00001 0. 0.00023 65.47322 -0. ] [ 0.00001 0.00001 -0.00001 -0. -0. 65.47321]] 95 %% Error estimate [GPa]: [[0.00066 0.00032 0.00028 0.00021 0.00025 0.00007] [0.00032 0.00069 0.00015 0.00005 0.00152 0.00017] [0.00028 0.00015 0.00063 0.00024 0.00004 0.00017] [0.00021 0.00005 0.00024 0.0001 0.00054 0.00027] [0.00025 0.00152 0.00004 0.00054 0.00007 0.00013] [0.00007 0.00017 0.00017 0.00027 0.00013 0.00013]] Maximum deviation from material symmetry [GPa] = 0.00023 Bulk modulus [GPa] = 192.19807 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [277.00766846311996, 149.7932726609195, 65.4732182664247] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.03167 Isotropic bulk modulus [GPa] = 192.19807 Isotropic shear modulus [GPa] = 64.72032