Model name? Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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': 4.653400000000001e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.39654839], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-SM_720598599889_000-1711748926-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.39654839 0.39654839 0.39654839] [0. 0. 0. ]] spacegroup = 205 cell = [[4.6534, 0, 0], [0, 4.6534, 0], [0, 0, 4.6534]] ========================================= 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 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 2 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 2 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 2 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 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 1 steps. Minimization converged after 1 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]: [[ 2.5716 1.26374 1.26374 -0. -0. -0. ] [ 1.26374 2.5716 1.26374 0. 0. 0. ] [ 1.26374 1.26374 2.5716 0. -0. 0. ] [-0. 0. 0. 0.33442 0. -0. ] [-0. 0. -0. 0. 0.33442 0. ] [-0. 0. 0. -0. 0. 0.33442]] 95%% Error estimate [ASE units]: [[0.00057 0.00005 0.00005 0. 0. 0. ] [0.00005 0.00058 0.00005 0. 0. 0. ] [0.00005 0.00005 0.00057 0. 0.00002 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00002 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[412.01607 202.47343 202.47325 -0.00003 -0.00001 -0.00001] [202.47343 412.01602 202.47341 0.00002 0.00001 0.00003] [202.47325 202.47341 412.01608 0.00001 -0.00012 0.00003] [ -0.00003 0.00002 0.00001 53.58012 0.00001 -0. ] [ -0.00001 0.00001 -0.00012 0.00001 53.58022 0.00006] [ -0.00001 0.00003 0.00003 -0. 0.00006 53.58011]] 95 %% Error estimate [GPa]: [[0.09196 0.00726 0.00731 0.00007 0.00028 0.00052] [0.00726 0.09223 0.00764 0.00014 0.00002 0.00024] [0.00731 0.00764 0.09182 0.00013 0.00284 0.00033] [0.00007 0.00014 0.00013 0.00002 0.00039 0.00008] [0.00028 0.00002 0.00284 0.00039 0.00027 0.00011] [0.00052 0.00024 0.00033 0.00008 0.00011 0.00009]] Maximum deviation from material symmetry [GPa] = 0.00018 Bulk modulus [GPa] = 272.32093 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [412.01607180751637, 202.47343217989996, 53.58012282791294] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.73461 Isotropic bulk modulus [GPa] = 272.32093 Isotropic shear modulus [GPa] = 70.06472