Model name? EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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': 4.6362e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40471705], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-MO_667792548433_000-1711748915-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40471705 0.40471705 0.40471705] [0. 0. 0. ]] spacegroup = 205 cell = [[4.6362, 0, 0], [0, 4.6362, 0], [0, 0, 4.6362]] ========================================= 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. 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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]: [[ 4.83119 1.10093 1.10093 -0. 0. -0. ] [ 1.10093 4.83119 1.10093 -0. -0. -0. ] [ 1.10093 1.10093 4.83119 0. -0. -0. ] [-0. -0. 0. 0.59513 0. 0. ] [ 0. -0. -0. 0. 0.59513 0. ] [-0. -0. -0. 0. 0. 0.59513]] 95%% Error estimate [ASE units]: [[0.00003 0.00005 0.00005 0. 0. 0. ] [0.00005 0.00003 0.00004 0. 0. 0. ] [0.00005 0.00004 0.00003 0. 0. 0. ] [0. 0. 0. 0.00002 0. 0.00001] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0.00001 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000003 R E S U L T S Elastic constants [GPa]: [[774.04212 176.38843 176.38855 -0.00006 0.00009 -0.00006] [176.38843 774.04261 176.38859 -0.00003 -0.00004 -0.00043] [176.38855 176.38859 774.04212 0.00002 -0.00008 -0.00023] [ -0.00006 -0.00003 0.00002 95.35046 0.00001 0. ] [ 0.00009 -0.00004 -0.00008 0.00001 95.35045 0.00003] [ -0.00006 -0.00043 -0.00023 0. 0.00003 95.35047]] 95 %% Error estimate [GPa]: [[0.00524 0.0074 0.00793 0.00006 0.0003 0.00037] [0.0074 0.00456 0.00598 0.00071 0.00075 0.00047] [0.00793 0.00598 0.00454 0.00017 0.00016 0.00045] [0.00006 0.00071 0.00017 0.00247 0.00003 0.00134] [0.0003 0.00075 0.00016 0.00003 0.00172 0.00003] [0.00037 0.00047 0.00045 0.00134 0.00003 0.00111]] Maximum deviation from material symmetry [GPa] = 0.00049 Bulk modulus [GPa] = 375.60644 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [774.0421235766678, 176.3884280216779, 95.35046035262823] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.25133 Isotropic bulk modulus [GPa] = 375.60644 Isotropic shear modulus [GPa] = 150.57801