Model name? EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 Stoichiometric species (literal list of strings)? ['Ni', 'Zr'] 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': 7.02e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_634578115009_002-and-MO_306032198193_000-1711748637-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.02, 0, 0], [0, 7.02, 0], [0, 0, 7.02]] ========================================= 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. 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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 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 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]: [[ 2.96103 1.459 1.459 -0. 0.00001 0. ] [ 1.459 2.96103 1.459 -0. 0. -0. ] [ 1.459 1.459 2.96103 0. 0. 0. ] [-0. -0. 0. 0.82442 0. -0. ] [ 0.00001 0. 0. 0. 0.82442 -0. ] [ 0. -0. 0. -0. -0. 0.82442]] 95%% Error estimate [ASE units]: [[0.00004 0.00009 0.00008 0.00002 0.00001 0.00001] [0.00009 0.00004 0.00009 0. 0.00004 0.00004] [0.00008 0.00009 0.00004 0.00002 0.00002 0.00003] [0.00002 0. 0.00002 0.00001 0. 0.00001] [0.00001 0.00004 0.00002 0. 0.00001 0.00002] [0.00001 0.00004 0.00003 0.00001 0.00002 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000011 R E S U L T S Elastic constants [GPa]: [[474.40876 233.75715 233.7571 -0.00004 0.00176 0.0002 ] [233.75715 474.40879 233.75721 -0.00021 0.00062 -0.00004] [233.7571 233.75721 474.40872 0.00032 0.00035 0.00022] [ -0.00004 -0.00021 0.00032 132.08732 0.00001 -0.00024] [ 0.00176 0.00062 0.00035 0.00001 132.08711 -0.00004] [ 0.0002 -0.00004 0.00022 -0.00024 -0.00004 132.08731]] 95 %% Error estimate [GPa]: [[0.00631 0.01364 0.01345 0.00245 0.00195 0.00083] [0.01364 0.006 0.01368 0.00047 0.00649 0.00593] [0.01345 0.01368 0.00652 0.00249 0.00312 0.00466] [0.00245 0.00047 0.00249 0.00207 0.00049 0.00122] [0.00195 0.00649 0.00312 0.00049 0.00223 0.00378] [0.00083 0.00593 0.00466 0.00122 0.00378 0.00183]] Maximum deviation from material symmetry [GPa] = 0.00176 Bulk modulus [GPa] = 313.97436 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [474.40876129378256, 233.75715397789386, 132.08732040808786] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.10216 Isotropic bulk modulus [GPa] = 313.97436 Isotropic shear modulus [GPa] = 127.25066