Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['H', 'V'] Prototype label? A2B_cF12_225_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': 4.2003e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_198035434509_002-and-MO_959249795837_003-1711748020-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.2003, 0, 0], [0, 4.2003, 0], [0, 0, 4.2003]] ========================================= 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. 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. 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 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 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 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 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 1 steps. Minimization converged after 1 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]: [[27.17383 22.81771 22.81771 -0. -0.00001 -0. ] [22.81771 27.17383 22.81771 -0. 0. -0. ] [22.81771 22.81771 27.17383 -0. -0. -0. ] [-0. -0. -0. 6.50361 0. 0. ] [-0.00001 0. -0. 0. 6.50361 0. ] [-0. -0. -0. 0. 0. 6.50361]] 95%% Error estimate [ASE units]: [[0.00036 0.00037 0.00036 0.00011 0.00003 0.00003] [0.00037 0.00036 0.00036 0.00006 0.00001 0.00007] [0.00036 0.00036 0.00036 0.00001 0.00001 0.00009] [0.00011 0.00006 0.00001 0.00005 0. 0.00001] [0.00003 0.00001 0.00001 0. 0.00004 0. ] [0.00003 0.00007 0.00009 0.00001 0. 0.00007]] Maximum deviation from material symmetry [ASE units]: 0.000009 R E S U L T S Elastic constants [GPa]: [[4353.72759 3655.79952 3655.80019 -0.0001 -0.00141 -0.00001] [3655.79952 4353.72762 3655.80019 -0.00004 0.00032 -0.00006] [3655.80019 3655.80019 4353.72756 -0.00009 -0.00011 -0.00007] [ -0.0001 -0.00004 -0.00009 1041.99266 0.00051 0.00011] [ -0.00141 0.00032 -0.00011 0.00051 1041.99338 0.00015] [ -0.00001 -0.00006 -0.00007 0.00011 0.00015 1041.99269]] 95 %% Error estimate [GPa]: [[0.05756 0.05918 0.05763 0.01834 0.00448 0.00538] [0.05918 0.05721 0.05763 0.00911 0.00237 0.01103] [0.05763 0.05763 0.0573 0.00148 0.0008 0.01501] [0.01834 0.00911 0.00148 0.00756 0.00035 0.00111] [0.00448 0.00237 0.0008 0.00035 0.00711 0.00007] [0.00538 0.01103 0.01501 0.00111 0.00007 0.0119 ]] Maximum deviation from material symmetry [GPa] = 0.00141 Bulk modulus [GPa] = 3888.44251 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [4353.727585932583, 3655.7995178752203, 1041.9926622728049] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.19833 Isotropic bulk modulus [GPa] = 3888.44251 Isotropic shear modulus [GPa] = 672.71485