Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Li', 'S'] 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': 5.1876e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_743705974244_002-and-MO_959249795837_003-1711748066-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'S'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.1876, 0, 0], [0, 5.1876, 0], [0, 0, 5.1876]] ========================================= 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. 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 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 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. 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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]: [[ 8.57774 6.7836 6.7836 0. 0. 0. ] [ 6.7836 8.57774 6.7836 0. 0. -0. ] [ 6.7836 6.7836 8.57774 -0. 0. -0. ] [ 0. 0. -0. 0.98153 0. 0. ] [ 0. 0. 0. 0. 0.98153 0. ] [ 0. -0. -0. 0. 0. 0.98152]] 95%% Error estimate [ASE units]: [[0.00013 0.00004 0.00003 0.00001 0. 0.00015] [0.00004 0.00013 0.00003 0.00001 0. 0. ] [0.00003 0.00003 0.00014 0.00005 0.00001 0.00001] [0.00001 0.00001 0.00005 0.00004 0.00001 0.00001] [0. 0. 0.00001 0.00001 0.00004 0.00001] [0.00015 0. 0.00001 0.00001 0.00001 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[1374.30594 1086.85298 1086.853 0.0001 0.00007 0.00001] [1086.85298 1374.30594 1086.853 0.00005 0.00007 -0. ] [1086.853 1086.853 1374.30592 -0. 0.00021 -0.00002] [ 0.0001 0.00005 -0. 157.25765 0.00004 0.00003] [ 0.00007 0.00007 0.00021 0.00004 157.25768 0.00003] [ 0.00001 -0. -0.00002 0.00003 0.00003 157.25738]] 95 %% Error estimate [GPa]: [[0.02127 0.00577 0.00541 0.00113 0.00053 0.02429] [0.00577 0.02153 0.00507 0.00213 0.0007 0.00021] [0.00541 0.00507 0.02168 0.00824 0.00089 0.00218] [0.00113 0.00213 0.00824 0.00654 0.00082 0.00091] [0.00053 0.0007 0.00089 0.00082 0.00652 0.00099] [0.02429 0.00021 0.00218 0.00091 0.00099 0.00646]] Maximum deviation from material symmetry [GPa] = 0.00026 Bulk modulus [GPa] = 1182.67064 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [1374.3059408124382, 1086.8529827900138, 157.25764567103846] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.09856 Isotropic bulk modulus [GPa] = 1182.67064 Isotropic shear modulus [GPa] = 151.69862