Model name? Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 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': 4.5796e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40390768], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-MO_171585019474_004-1711748935-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40390768 0.40390768 0.40390768] [0. 0. 0. ]] spacegroup = 205 cell = [[4.5796, 0, 0], [0, 4.5796, 0], [0, 0, 4.5796]] ========================================= 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 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 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]: [[ 4.94811 0.17678 0.17679 0.00002 -0. -0. ] [ 0.17678 4.9481 0.17679 0. -0.00001 -0. ] [ 0.17679 0.17679 4.94808 0.00001 -0. 0.00001] [ 0.00002 0. 0.00001 1.32063 0. -0. ] [-0. -0.00001 -0. 0. 1.32063 -0. ] [-0. -0. 0.00001 -0. -0. 1.32063]] 95%% Error estimate [ASE units]: [[0.00002 0.00002 0.00002 0.00002 0.00001 0.00001] [0.00002 0. 0.00003 0. 0.00001 0.00001] [0.00002 0.00003 0.00002 0.00001 0.00001 0.00001] [0.00002 0. 0.00001 0. 0. 0.00001] [0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00001 0.00001 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000029 R E S U L T S Elastic constants [GPa]: [[792.77431 28.32284 28.32514 0.00244 -0.00003 -0.00011] [ 28.32284 792.77248 28.32436 0.0007 -0.00219 -0.00029] [ 28.32514 28.32436 792.76964 0.0016 -0.00066 0.00134] [ 0.00244 0.0007 0.0016 211.58757 0.00039 -0.00004] [ -0.00003 -0.00219 -0.00066 0.00039 211.58752 -0.00002] [ -0.00011 -0.00029 0.00134 -0.00004 -0.00002 211.58756]] 95 %% Error estimate [GPa]: [[0.00375 0.0038 0.00396 0.00275 0.00234 0.00094] [0.0038 0.00056 0.00445 0.0004 0.00183 0.00141] [0.00396 0.00445 0.00333 0.00173 0.00125 0.00166] [0.00275 0.0004 0.00173 0.00074 0.00054 0.00088] [0.00234 0.00183 0.00125 0.00054 0.00002 0.00045] [0.00094 0.00141 0.00166 0.00088 0.00045 0.00058]] Maximum deviation from material symmetry [GPa] = 0.00467 Bulk modulus [GPa] = 283.14012 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [792.7743095804294, 28.322836045516528, 211.58756929161163] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.64781 Isotropic bulk modulus [GPa] = 283.14012 Isotropic shear modulus [GPa] = 268.05336