Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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': 3.2976e-10, 'parameter-names.source-value': ['c/a'], 'parameter-values.source-value': [1.0275655], 'library-prototype-label.source-value': 'AB2_hP3_191_a_d-001', 'short-name.source-value': ['Hexagonal omega'], 'meta.uuid': 'TE_152458402435_002-and-MO_959249795837_003-1711749931-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 = [[3.2976, 0, 0], [-1.6488, 2.8558053715196, 0], [0, 0, 3.3885]] ========================================= 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 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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 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 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 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 0 steps. Minimization converged after 0 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 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 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 1 steps. 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 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 0 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]: [[23.92194 16.37206 12.75341 -0. 0. 0. ] [16.37206 23.92194 12.7534 -0.00001 0. -0. ] [12.75341 12.7534 31.06935 -0. 0. 0. ] [-0. -0.00001 -0. 12.75324 -0. -0. ] [ 0. 0. 0. -0. 12.75323 0. ] [ 0. -0. 0. -0. 0. 3.77492]] 95%% Error estimate [ASE units]: [[0.00003 0.00004 0.00002 0.00001 0. 0. ] [0.00004 0.00001 0.00002 0.00002 0. 0.00001] [0.00002 0.00002 0.00001 0. 0. 0. ] [0.00001 0.00002 0. 0.00001 0.00001 0. ] [0. 0. 0. 0.00001 0.00001 0.00001] [0. 0.00001 0. 0. 0.00001 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000019 R E S U L T S Elastic constants [GPa]: [[3832.71684 2623.0937 2043.32174 -0.0001 0.0002 0.00004] [2623.0937 3832.71686 2043.32063 -0.00084 0.00011 -0.00018] [2043.32174 2043.32063 4977.85892 -0.00019 0.00018 0.00025] [ -0.0001 -0.00084 -0.00019 2043.29353 -0.00003 -0.00024] [ 0.0002 0.00011 0.00018 -0.00003 2043.29337 0.00022] [ 0.00004 -0.00018 0.00025 -0.00024 0.00022 604.80847]] 95 %% Error estimate [GPa]: [[0.00452 0.00656 0.00295 0.00185 0.00061 0.0001 ] [0.00656 0.00174 0.00261 0.00257 0.00012 0.00122] [0.00295 0.00261 0.00187 0.00053 0.00078 0.00062] [0.00185 0.00257 0.00053 0.00089 0.00222 0.00023] [0.00061 0.00012 0.00078 0.00222 0.00122 0.00088] [0.0001 0.00122 0.00062 0.00023 0.00088 0.00106]] Maximum deviation from material symmetry [GPa] = 0.00309 Bulk modulus [GPa] = 2887.24056 Unique elastic constants for space group 191 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [3832.7168363668443, 2623.0937028634407, 2043.3217372933818, 4977.858924748355, 2043.293527375817] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.23386 Isotropic bulk modulus [GPa] = 2893.13450 Isotropic shear modulus [GPa] = 1159.14945