Model name? MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 Stoichiometric species (literal list of strings)? ['Ag', 'O'] Prototype label? A2B_cP6_224_b_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': 4.8545e-10, 'library-prototype-label.source-value': 'A2B_cP6_224_b_a', 'short-name.source-value': ['Cuprite'], 'meta.uuid': 'TE_603633842937_002-and-MO_112077942578_002-1711749217-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 224 cell = [[4.8545, 0, 0], [0, 4.8545, 0], [0, 0, 4.8545]] ========================================= 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 0 steps. Minimization converged after 0 steps. 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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 0 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. 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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]: [[ 0.78969 0.4238 0.4238 -0. -0. 0. ] [ 0.4238 0.78968 0.4238 0. -0. -0. ] [ 0.4238 0.4238 0.78968 0. -0. 0. ] [-0. 0. 0. 0.0209 -0. -0. ] [-0. -0. -0. -0. 0.0209 -0. ] [ 0. -0. 0. -0. -0. 0.0209 ]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 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]: 0.000000 R E S U L T S Elastic constants [GPa]: [[126.52151 67.89982 67.89982 -0. -0. 0. ] [ 67.89982 126.52146 67.89982 0. -0. -0. ] [ 67.89982 67.89982 126.52148 0. -0.00001 0.00002] [ -0. 0. 0. 3.3478 -0. -0.00003] [ -0. -0. -0.00001 -0. 3.3478 -0.00001] [ 0. -0. 0.00002 -0.00003 -0.00001 3.34781]] 95 %% Error estimate [GPa]: [[0.00005 0.00002 0.00001 0.00001 0.00016 0.00005] [0.00002 0.00009 0. 0.00005 0.00008 0.00003] [0.00001 0. 0.00005 0.00006 0.00003 0.00008] [0.00001 0.00005 0.00006 0. 0.00002 0.00003] [0.00016 0.00008 0.00003 0.00002 0.00002 0.00004] [0.00005 0.00003 0.00008 0.00003 0.00004 0.00002]] Maximum deviation from material symmetry [GPa] = 0.00004 Bulk modulus [GPa] = 87.44037 Unique elastic constants for space group 224 [GPa] ['c11', 'c12', 'c44'] [126.521506599575, 67.89982075126206, 3.347797223297147] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.37674 Isotropic bulk modulus [GPa] = 87.44037 Isotropic shear modulus [GPa] = 7.97383