Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Na', 'O'] 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': 5.9805e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_567567321313_001-and-MO_959249795837_003-1711748170-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.9805, 0, 0], [0, 5.9805, 0], [0, 0, 5.9805]] ========================================= 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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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]: [[10.15653 -0.54665 -0.54665 -0.00001 -0. -0. ] [-0.54665 10.15653 -0.54665 -0. 0. 0. ] [-0.54665 -0.54665 10.15653 0. -0. 0. ] [-0.00001 -0. 0. -0.54852 -0. 0. ] [-0. 0. -0. -0. -0.54852 0. ] [-0. 0. 0. 0. 0. -0.54852]] 95%% Error estimate [ASE units]: [[0.00002 0.00002 0.00002 0. 0. 0. ] [0.00002 0.00002 0.00002 0. 0.00001 0.00001] [0.00002 0.00002 0.00002 0.00001 0.00001 0.00001] [0. 0. 0.00001 0. 0. 0. ] [0. 0.00001 0.00001 0. 0. 0. ] [0. 0.00001 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000005 R E S U L T S Elastic constants [GPa]: [[1627.25565 -87.58327 -87.58327 -0.00088 -0.00009 -0. ] [ -87.58327 1627.25564 -87.58325 -0.00032 0.00002 0.00012] [ -87.58327 -87.58325 1627.25564 0.00003 -0. 0.0001 ] [ -0.00088 -0.00032 0.00003 -87.8829 -0.00002 0.00024] [ -0.00009 0.00002 -0. -0.00002 -87.88277 0.00014] [ -0. 0.00012 0.0001 0.00024 0.00014 -87.88309]] 95 %% Error estimate [GPa]: [[0.00316 0.00376 0.00338 0.0007 0.00017 0.00073] [0.00376 0.00311 0.00346 0.00037 0.00136 0.00082] [0.00338 0.00346 0.00319 0.00207 0.00165 0.00109] [0.0007 0.00037 0.00207 0.0001 0.00016 0.00028] [0.00017 0.00136 0.00165 0.00016 0.00075 0.00022] [0.00073 0.00082 0.00109 0.00028 0.00022 0.00062]] Maximum deviation from material symmetry [GPa] = 0.00088 Bulk modulus [GPa] = 484.02971 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [1627.255651527113, -87.58326675128026, -87.88289707332252] WARNING: Nearest isotropic state not computed.