Model name? Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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': 4.5379e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.40342786], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-001', 'short-name.source-value': ['Pyrite'], 'meta.uuid': 'TE_975488144454_002-and-SM_578912636995_000-1711748930-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.40342786 0.40342786 0.40342786] [0. 0. 0. ]] spacegroup = 205 cell = [[4.5379, 0, 0], [0, 4.5379, 0], [0, 0, 4.5379]] ========================================= 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 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. 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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]: [[ 4.72538 0.50903 0.50903 -0. 0.00001 -0. ] [ 0.50903 4.72538 0.50905 0. -0. 0. ] [ 0.50903 0.50905 4.7254 0. -0.00001 -0. ] [-0. 0. 0. 1.11367 0. 0. ] [ 0.00001 -0. -0.00001 0. 1.11367 -0.00001] [-0. 0. -0. 0. -0.00001 1.11367]] 95%% Error estimate [ASE units]: [[0.00006 0.00005 0.00006 0.00002 0.00001 0.00002] [0.00005 0.00005 0.00003 0.00004 0.00001 0.00001] [0.00006 0.00003 0.00005 0.00017 0.00001 0.00007] [0.00002 0.00004 0.00017 0.00001 0. 0. ] [0.00001 0.00001 0.00001 0. 0.00001 0.00001] [0.00002 0.00001 0.00007 0. 0.00001 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000022 R E S U L T S Elastic constants [GPa]: [[757.08949 81.55588 81.55542 -0. 0.00136 -0.00016] [ 81.55588 757.08987 81.55938 0.00005 -0.00031 0.00008] [ 81.55542 81.55938 757.09187 0.00079 -0.00185 -0.00014] [ -0. 0.00005 0.00079 178.42885 0.00009 0.00029] [ 0.00136 -0.00031 -0.00185 0.00009 178.42899 -0.00162] [ -0.00016 0.00008 -0.00014 0.00029 -0.00162 178.42902]] 95 %% Error estimate [GPa]: [[0.00989 0.00731 0.00921 0.00269 0.00148 0.00287] [0.00731 0.00792 0.00524 0.00662 0.00145 0.00168] [0.00921 0.00524 0.00783 0.02718 0.00176 0.01125] [0.00269 0.00662 0.02718 0.00136 0.00062 0.00035] [0.00148 0.00145 0.00176 0.00062 0.00081 0.00139] [0.00287 0.00168 0.01125 0.00035 0.00139 0.00066]] Maximum deviation from material symmetry [GPa] = 0.00350 Bulk modulus [GPa] = 306.73474 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [757.0894926662472, 81.55588271876267, 178.4288473609241] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.69907 Isotropic bulk modulus [GPa] = 306.73474 Isotropic shear modulus [GPa] = 230.31698