Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['O', 'Si'] Prototype label? A2B_cF24_227_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': 8.095900000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_c_a', 'short-name.source-value': ['Ideal beta-Cristobalite'], 'meta.uuid': 'TE_680229912653_002-and-MO_959249795837_003-1711748278-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[8.0959, 0, 0], [0, 8.0959, 0], [0, 0, 8.0959]] ========================================= 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. 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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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 2.13986 2.21763 2.21763 -0.00001 -0. 0. ] [ 2.21763 2.13986 2.21763 0. 0. 0. ] [ 2.21763 2.21763 2.13986 -0. 0. -0.00008] [-0.00001 0. -0. -0.11166 0. 0. ] [-0. 0. 0. 0. -0.11166 0. ] [ 0. 0. -0.00008 0. 0. -0.11166]] 95%% Error estimate [ASE units]: [[0.00001 0.00004 0.00004 0.00002 0. 0. ] [0.00004 0.00001 0.00004 0.00001 0. 0. ] [0.00004 0.00004 0.00001 0. 0.00001 0.00004] [0.00002 0.00001 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0.00004 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000079 R E S U L T S Elastic constants [GPa]: [[342.84372 355.30421 355.30421 -0.00239 -0.00002 0.00026] [355.30421 342.8437 355.30421 0.00073 0.00012 0.00004] [355.30421 355.30421 342.8437 -0.00003 0.0002 -0.01272] [ -0.00239 0.00073 -0.00003 -17.88995 0.00002 0.00002] [ -0.00002 0.00012 0.0002 0.00002 -17.88996 0.00019] [ 0.00026 0.00004 -0.01272 0.00002 0.00019 -17.88995]] 95 %% Error estimate [GPa]: [[0.00167 0.0063 0.00629 0.00251 0.00037 0.00047] [0.0063 0.00178 0.00625 0.0011 0.0003 0.0002 ] [0.00629 0.00625 0.00177 0.00044 0.00099 0.00594] [0.00251 0.0011 0.00044 0.00022 0.00039 0.00022] [0.00037 0.0003 0.00099 0.00039 0.00027 0.00027] [0.00047 0.0002 0.00594 0.00022 0.00027 0.0002 ]] Maximum deviation from material symmetry [GPa] = 0.01272 Bulk modulus [GPa] = 351.15071 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [342.84372238980717, 355.3042095311815, -17.889952406833707] WARNING: Nearest isotropic state not computed.