Model name? Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cF24_227_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': 7.591800000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_c_a', 'short-name.source-value': ['Ideal beta-Cristobalite'], 'meta.uuid': 'TE_680229912653_002-and-MO_501246546792_000-1711748287-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[7.5918, 0, 0], [0, 7.5918, 0], [0, 0, 7.5918]] ========================================= 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 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 0 steps. Minimization converged after 0 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. 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. 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 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 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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Minimization converged after 2 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 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 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]: [[ 0.90202 0.65005 0.65005 0. -0. 0. ] [ 0.65005 0.90202 0.65005 -0. 0. 0. ] [ 0.65005 0.65005 0.90202 0. -0. -0. ] [ 0. -0. 0. 0.27574 0. 0. ] [-0. 0. -0. 0. 0.27574 -0. ] [ 0. 0. -0. 0. -0. 0.27574]] 95%% Error estimate [ASE units]: [[0.00004 0. 0. 0. 0.00001 0. ] [0. 0.00004 0. 0. 0.00001 0. ] [0. 0. 0.00004 0.00002 0. 0. ] [0. 0. 0.00002 0. 0.00002 0.00001] [0.00001 0.00001 0. 0.00002 0. 0. ] [0. 0. 0. 0.00001 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000003 R E S U L T S Elastic constants [GPa]: [[144.51905 104.15014 104.15009 0.00005 -0.00048 0.00001] [104.15014 144.51905 104.15013 -0. 0.00003 0.00005] [104.15009 104.15013 144.51904 0. -0.00005 -0. ] [ 0.00005 -0. 0. 44.17842 0.00001 0.00005] [ -0.00048 0.00003 -0.00005 0.00001 44.17829 -0. ] [ 0.00001 0.00005 -0. 0.00005 -0. 44.17847]] 95 %% Error estimate [GPa]: [[0.00676 0.00067 0.00068 0.00033 0.00106 0.00012] [0.00067 0.00695 0.00067 0.00003 0.00122 0.00049] [0.00068 0.00067 0.00675 0.00262 0.00026 0.00028] [0.00033 0.00003 0.00262 0.00033 0.00358 0.00144] [0.00106 0.00122 0.00026 0.00358 0.00041 0.00002] [0.00012 0.00049 0.00028 0.00144 0.00002 0.00037]] Maximum deviation from material symmetry [GPa] = 0.00048 Bulk modulus [GPa] = 117.60643 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [144.51905350621686, 104.15014118466027, 44.178423244907286] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.85809 Isotropic bulk modulus [GPa] = 117.60643 Isotropic shear modulus [GPa] = 32.29482