Model name? MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 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': 5.730000000000001e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_153935986211_002-and-MO_616482358807_002-1711747935-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 = [[5.73, 0, 0], [0, 5.73, 0], [0, 0, 5.73]] ========================================= 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 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 0 steps. Minimization converged after 0 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 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. 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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]: [[ 0.84363 0.5384 0.5384 -0. -0. -0. ] [ 0.5384 0.84363 0.5384 0. -0. -0. ] [ 0.5384 0.5384 0.84363 0. -0. 0. ] [-0. 0. 0. 0.15593 0. -0. ] [-0. -0. -0. 0. 0.15593 0. ] [-0. -0. 0. -0. 0. 0.15593]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[135.16435 86.26141 86.26142 -0.00018 -0.00005 -0.00001] [ 86.26141 135.16435 86.26141 0.00005 -0.00006 -0.00001] [ 86.26142 86.26141 135.16435 0.00005 -0.00001 0.00011] [ -0.00018 0.00005 0.00005 24.98195 0.00003 -0.00002] [ -0.00005 -0.00006 -0.00001 0.00003 24.98196 0. ] [ -0.00001 -0.00001 0.00011 -0.00002 0. 24.98196]] 95 %% Error estimate [GPa]: [[0.00039 0.00047 0.00056 0.00021 0.0001 0.00002] [0.00047 0.00047 0.00057 0.00006 0.00014 0.00055] [0.00056 0.00057 0.0004 0.00005 0.00008 0.00031] [0.00021 0.00006 0.00005 0.00002 0.00015 0.00007] [0.0001 0.00014 0.00008 0.00015 0.00004 0.00001] [0.00002 0.00055 0.00031 0.00007 0.00001 0.00005]] Maximum deviation from material symmetry [GPa] = 0.00018 Bulk modulus [GPa] = 102.56239 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [135.16434561597296, 86.26140592642058, 24.98194993744316] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.02351 Isotropic bulk modulus [GPa] = 102.56239 Isotropic shear modulus [GPa] = 24.76839