Model name? Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 Stoichiometric species (literal list of strings)? ['C', 'Si'] Prototype label? A2B_cP12_205_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': 4.5376e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40348534], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-MO_794973922560_000-1711748938-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40348534 0.40348534 0.40348534] [0. 0. 0. ]] spacegroup = 205 cell = [[4.5376, 0, 0], [0, 4.5376, 0], [0, 0, 4.5376]] ========================================= 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 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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]: [[ 4.72656 0.50621 0.50613 -0. -0.00001 0. ] [ 0.50621 4.72655 0.5063 0. -0. 0. ] [ 0.50613 0.5063 4.72655 0. -0. 0. ] [-0. 0. 0. 1.11426 -0. 0. ] [-0.00001 -0. -0. -0. 1.11426 -0. ] [ 0. 0. 0. 0. -0. 1.11426]] 95%% Error estimate [ASE units]: [[0.00002 0.00009 0.00012 0.00002 0.00001 0. ] [0.00009 0.00004 0.00008 0.00001 0.00005 0. ] [0.00012 0.00008 0.00004 0.00001 0.00003 0.00004] [0.00002 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00005 0.00003 0. 0. 0.00003] [0. 0. 0.00004 0. 0.00003 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000084 R E S U L T S Elastic constants [GPa]: [[757.27837 81.10452 81.09099 -0.00018 -0.0022 0.0002 ] [ 81.10452 757.27683 81.11749 0.00032 -0.00002 0.00014] [ 81.09099 81.11749 757.27715 0.0002 -0.00014 0.00007] [ -0.00018 0.00032 0.0002 178.52404 -0. 0.00009] [ -0.0022 -0.00002 -0.00014 -0. 178.52419 -0.00018] [ 0.0002 0.00014 0.00007 0.00009 -0.00018 178.5241 ]] 95 %% Error estimate [GPa]: [[0.00374 0.01425 0.01949 0.00256 0.00221 0.00036] [0.01425 0.00615 0.01326 0.00088 0.00876 0.00051] [0.01949 0.01326 0.00609 0.00206 0.00406 0.0057 ] [0.00256 0.00088 0.00206 0.00049 0.00045 0.0004 ] [0.00221 0.00876 0.00406 0.00045 0.00015 0.00431] [0.00036 0.00051 0.0057 0.0004 0.00431 0.00047]] Maximum deviation from material symmetry [GPa] = 0.01353 Bulk modulus [GPa] = 306.49537 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [757.2783723840018, 81.10451604116504, 178.52403900288775] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.69953 Isotropic bulk modulus [GPa] = 306.49537 Isotropic shear modulus [GPa] = 230.47790