Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Mg', 'O'] Prototype label? AB_cF8_225_a_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': 4.0244e-10, 'library-prototype-label.source-value': 'AB_cF8_225_a_b', 'short-name.source-value': ['Rock Salt'], 'meta.uuid': 'TE_353772948771_002-and-MO_959249795837_003-1715360925-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.0244, 0, 0], [0, 4.0244, 0], [0, 0, 4.0244]] ========================================= 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 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 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. 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]: [[ 8.98853 -0.22981 -0.22977 0. 0. -0. ] [-0.22981 8.98853 -0.22977 -0. -0. -0. ] [-0.22977 -0.22977 8.98853 -0. 0. -0. ] [ 0. -0. -0. -0.22972 -0. 0. ] [ 0. -0. 0. -0. -0.22972 -0. ] [-0. -0. -0. 0. -0. -0.22972]] 95%% Error estimate [ASE units]: [[0.00002 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00002 0.00002 0. 0. 0. ] [0. 0. 0. 0.00001 0. 0. ] [0. 0. 0. 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000039 R E S U L T S Elastic constants [GPa]: [[1440.12162 -36.82011 -36.81389 0. 0.00001 -0. ] [ -36.82011 1440.12161 -36.81388 -0. -0. -0. ] [ -36.81389 -36.81388 1440.12161 -0. 0.00002 -0.00007] [ 0. -0. -0. -36.80596 -0.00003 0. ] [ 0.00001 -0. 0.00002 -0.00003 -36.80563 -0.00002] [ -0. -0. -0.00007 0. -0.00002 -36.80589]] 95 %% Error estimate [GPa]: [[0.00382 0.00336 0.00295 0.00004 0.00052 0.00033] [0.00336 0.0039 0.003 0.00032 0.00004 0.00026] [0.00295 0.003 0.00393 0.00018 0.00003 0.00008] [0.00004 0.00032 0.00018 0.00098 0.00016 0.00013] [0.00052 0.00004 0.00003 0.00016 0.00098 0.00003] [0.00033 0.00026 0.00008 0.00013 0.00003 0.00091]] Maximum deviation from material symmetry [GPa] = 0.00623 Bulk modulus [GPa] = 455.49656 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [1440.1216227626267, -36.82011318236954, -36.80596103189535] WARNING: Nearest isotropic state not computed.