Model name? Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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': 5.363299999999999e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_784057173480_002-and-SM_422553794879_000-1711748197-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 = [[5.3633, 0, 0], [0, 5.3633, 0], [0, 0, 5.3633]] ========================================= 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 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. 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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]: [[ 0.8868 0.38381 0.38381 0. 0. 0. ] [ 0.38381 0.8868 0.38381 0. -0. -0. ] [ 0.38381 0.38381 0.8868 0. 0. -0. ] [ 0. 0. 0. -0.03296 -0. 0. ] [ 0. -0. 0. -0. -0.03296 0. ] [ 0. -0. -0. 0. 0. -0.03296]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 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]: [[142.08095 61.49341 61.49333 0. 0. 0. ] [ 61.49341 142.08095 61.49341 0. -0. -0. ] [ 61.49333 61.49341 142.08095 0.00005 0. -0. ] [ 0. 0. 0.00005 -5.28021 -0. 0.00001] [ 0. -0. 0. -0. -5.28019 0. ] [ 0. -0. -0. 0.00001 0. -5.28017]] 95 %% Error estimate [GPa]: [[0.00029 0.00013 0.00017 0.00001 0.00005 0.00012] [0.00013 0.00026 0.00018 0. 0.00002 0.00004] [0.00017 0.00018 0.00022 0.00005 0.00004 0.00003] [0.00001 0. 0.00005 0.00008 0.00001 0.00002] [0.00005 0.00002 0.00004 0.00001 0.00002 0.00003] [0.00012 0.00004 0.00003 0.00002 0.00003 0.00003]] Maximum deviation from material symmetry [GPa] = 0.00008 Bulk modulus [GPa] = 88.35591 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [142.08095475276315, 61.4934094314273, -5.280205897981968] WARNING: Nearest isotropic state not computed.