Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Pd'] 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': 5.6723e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_153935986211_002-and-MO_959249795837_003-1711747934-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.6723, 0, 0], [0, 5.6723, 0], [0, 0, 5.6723]] ========================================= 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 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 0 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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]: [[ 4.06907 6.67325 6.67325 0. -0. 0. ] [ 6.67325 4.06907 6.67325 -0. 0. 0.00001] [ 6.67325 6.67325 4.06907 0. 0.00001 -0. ] [ 0. -0. 0. -2.45282 -0. 0. ] [-0. 0. 0.00001 -0. -2.45282 0. ] [ 0. 0.00001 -0. 0. 0. -2.45282]] 95%% Error estimate [ASE units]: [[0.00011 0.00008 0.00007 0.00008 0.00001 0.00001] [0.00008 0.00011 0.00007 0.00001 0.00001 0.00001] [0.00007 0.00007 0.00011 0.00001 0. 0.00001] [0.00008 0.00001 0.00001 0.00003 0.00004 0.00002] [0.00001 0.00001 0. 0.00004 0.00003 0.00001] [0.00001 0.00001 0.00001 0.00002 0.00001 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000012 R E S U L T S Elastic constants [GPa]: [[ 651.93663 1069.17271 1069.17273 0.00011 -0.00018 0.00022] [1069.17271 651.93664 1069.17273 -0.00005 0.00048 0.00189] [1069.17273 1069.17273 651.93666 0.00048 0.00145 -0.00031] [ 0.00011 -0.00005 0.00048 -392.98578 -0.00005 0.00006] [ -0.00018 0.00048 0.00145 -0.00005 -392.98578 0.00056] [ 0.00022 0.00189 -0.00031 0.00006 0.00056 -392.98564]] 95 %% Error estimate [GPa]: [[0.01744 0.01233 0.01167 0.0132 0.0017 0.00169] [0.01233 0.01752 0.01183 0.00086 0.00128 0.00182] [0.01167 0.01183 0.01765 0.00082 0.00034 0.00082] [0.0132 0.00086 0.00082 0.00406 0.00628 0.00337] [0.0017 0.00128 0.00034 0.00628 0.00438 0.00211] [0.00169 0.00182 0.00082 0.00337 0.00211 0.00318]] Maximum deviation from material symmetry [GPa] = 0.00189 Bulk modulus [GPa] = 930.09403 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [651.936633297183, 1069.1727126830297, -392.9857831646793] WARNING: Nearest isotropic state not computed.