Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'U'] Prototype label? A2B_cF24_227_c_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': 7.5942e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_609711388342_002-and-MO_959249795837_003-1711748350-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'U'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.5942, 0, 0], [0, 7.5942, 0], [0, 0, 7.5942]] ========================================= 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]: [[ 7.40184 4.06819 4.06819 0. 0. 0. ] [ 4.06819 7.40182 4.06819 -0. 0. -0. ] [ 4.06819 4.06819 7.40184 0. -0. -0. ] [ 0. -0. 0. 1.97269 0. 0. ] [ 0. 0. -0. 0. 1.9727 0. ] [ 0. -0. -0. 0. 0. 1.97269]] 95%% Error estimate [ASE units]: [[0.00003 0.00001 0.00002 0.00001 0.00002 0. ] [0.00001 0.00005 0.00001 0.00001 0.00008 0.00006] [0.00002 0.00001 0.00003 0.00003 0.00004 0.00003] [0.00001 0.00001 0.00003 0.00002 0.00001 0.00001] [0.00002 0.00008 0.00004 0.00001 0.00001 0. ] [0. 0.00006 0.00003 0.00001 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000020 R E S U L T S Elastic constants [GPa]: [[1185.90492 651.79606 651.79538 0.00045 0.00009 0.0001 ] [ 651.79606 1185.90177 651.7961 -0.00011 0.00023 -0.00003] [ 651.79538 651.7961 1185.90477 0.00025 -0.00015 -0.00017] [ 0.00045 -0.00011 0.00025 316.05985 0.00002 0.00001] [ 0.00009 0.00023 -0.00015 0.00002 316.06065 0.00017] [ 0.0001 -0.00003 -0.00017 0.00001 0.00017 316.05972]] 95 %% Error estimate [GPa]: [[0.00521 0.00209 0.00273 0.00193 0.00282 0.00048] [0.00209 0.00749 0.00206 0.00111 0.01352 0.01003] [0.00273 0.00206 0.00485 0.00422 0.00654 0.00479] [0.00193 0.00111 0.00422 0.00247 0.00101 0.00135] [0.00282 0.01352 0.00654 0.00101 0.00187 0.00047] [0.00048 0.01003 0.00479 0.00135 0.00047 0.00326]] Maximum deviation from material symmetry [GPa] = 0.00315 Bulk modulus [GPa] = 829.83184 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [1185.9049195564573, 651.7960590384731, 316.0598476763426] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.18456 Isotropic bulk modulus [GPa] = 829.83184 Isotropic shear modulus [GPa] = 295.46185