Model name? Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 Stoichiometric species (literal list of strings)? ['B', 'Zr'] Prototype label? A2B_hP3_191_c_b 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': 3.1321e-10, 'parameter-names.source-value': ['c/a'], 'parameter-values.source-value': [1.0945053], 'library-prototype-label.source-value': 'AB2_hP3_191_a_d-001', 'short-name.source-value': ['Hexagonal omega'], 'meta.uuid': 'TE_152458402435_002-and-MO_728716510644_000-1711749933-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'Zr'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0. 0. 0.5 ]] spacegroup = 191 cell = [[3.1321, 0, 0], [-1.56605, 2.7124781671932, 0], [0, 0, 3.4281]] ========================================= 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 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 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 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 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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 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 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 3.66149 1.45861 2.56222 0. 0. 0. ] [ 1.45861 3.66147 2.56222 -0. -0. 0. ] [ 2.56222 2.56222 5.38434 0. 0. -0. ] [ 0. -0. 0. 2.31693 0. -0. ] [ 0. -0. 0. 0. 2.31693 0. ] [ 0. 0. -0. -0. 0. 1.10144]] 95%% Error estimate [ASE units]: [[0.00001 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00001 0. 0. 0. 0. ] [0.00001 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000015 R E S U L T S Elastic constants [GPa]: [[586.63497 233.69464 410.51344 0.00007 0. 0. ] [233.69464 586.63251 410.5134 -0.0001 -0. 0.00011] [410.51344 410.5134 862.66679 0.00002 0. -0.00006] [ 0.00007 -0.0001 0.00002 371.21291 0. -0.00001] [ 0. -0. 0. 0. 371.21293 0.00001] [ 0. 0.00011 -0.00006 -0.00001 0.00001 176.4701 ]] 95 %% Error estimate [GPa]: [[0.00103 0.0012 0.00103 0.00006 0.00017 0.00046] [0.0012 0.00124 0.00009 0.00008 0.00051 0.0004 ] [0.00103 0.00009 0.00011 0.00026 0.00015 0.0001 ] [0.00006 0.00008 0.00026 0.00013 0.00012 0.00001] [0.00017 0.00051 0.00015 0.00012 0.00013 0.00005] [0.00046 0.0004 0.0001 0.00001 0.00005 0.0002 ]] Maximum deviation from material symmetry [GPa] = 0.00246 Bulk modulus [GPa] = 410.16392 Unique elastic constants for space group 191 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [586.6349744762177, 233.69464100434624, 410.51343929703904, 862.6667948502495, 371.2129088573645] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.02516 Isotropic bulk modulus [GPa] = 446.81290 Isotropic shear modulus [GPa] = 226.28177