Model name? Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cF12_225_c_a 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': 4.3584e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_784057173480_002-and-MO_501246546792_000-1711748202-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.3584, 0, 0], [0, 4.3584, 0], [0, 0, 4.3584]] ========================================= 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 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 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. 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]: [[ 3.42462 1.70041 1.70041 0. 0. -0. ] [ 1.70041 3.42462 1.70041 0. -0.00001 0.00005] [ 1.70041 1.70041 3.42462 0.00001 -0. -0. ] [ 0. 0. 0.00001 1.53437 0. 0. ] [ 0. -0.00001 -0. 0. 1.53437 0. ] [-0. 0.00005 -0. 0. 0. 1.53437]] 95%% Error estimate [ASE units]: [[0. 0.00003 0.00003 0.00001 0. 0. ] [0.00003 0.00001 0.00003 0.00001 0.00003 0.00001] [0.00003 0.00003 0.00001 0.00001 0.00002 0. ] [0.00001 0.00001 0.00001 0.00001 0. 0.00001] [0. 0.00003 0.00002 0. 0. 0. ] [0. 0.00001 0. 0.00001 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000050 R E S U L T S Elastic constants [GPa]: [[548.68477 272.43619 272.43617 0.00005 0.00009 -0.00051] [272.43619 548.68486 272.43618 0.00001 -0.00171 0.00799] [272.43617 272.43618 548.68482 0.00161 -0.00002 -0.00009] [ 0.00005 0.00001 0.00161 245.83368 0.00001 0. ] [ 0.00009 -0.00171 -0.00002 0.00001 245.83328 0.00002] [ -0.00051 0.00799 -0.00009 0. 0.00002 245.83265]] 95 %% Error estimate [GPa]: [[0.00035 0.00522 0.00514 0.00228 0.00018 0.0006 ] [0.00522 0.0011 0.00473 0.00164 0.00437 0.0015 ] [0.00514 0.00473 0.00129 0.00145 0.00383 0.00066] [0.00228 0.00164 0.00145 0.00129 0.00031 0.00116] [0.00018 0.00437 0.00383 0.00031 0.00077 0.00062] [0.0006 0.0015 0.00066 0.00116 0.00062 0.00146]] Maximum deviation from material symmetry [GPa] = 0.00799 Bulk modulus [GPa] = 364.51906 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [548.684765634956, 272.4361909600241, 245.83367669185506] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.63152 Isotropic bulk modulus [GPa] = 364.51906 Isotropic shear modulus [GPa] = 195.20565