Model name? EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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': 6.8528e-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_870117231765_000-1713904361-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 = [[6.8528, 0, 0], [0, 6.8528, 0], [0, 0, 6.8528]] ========================================= 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. 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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]: [[ 1.34755 0.73315 0.73315 -0.00001 -0.00001 0.00001] [ 0.73315 1.34755 0.73315 0. -0. -0.00001] [ 0.73315 0.73315 1.34755 0. -0. -0.00001] [-0.00001 0. 0. 0.49106 -0. 0. ] [-0.00001 -0. -0. -0. 0.49106 -0. ] [ 0.00001 -0.00001 -0.00001 0. -0. 0.49106]] 95%% Error estimate [ASE units]: [[0.00009 0.00002 0.00002 0.00001 0.00003 0.00002] [0.00002 0.00009 0.00002 0.00001 0.00003 0.00001] [0.00002 0.00002 0.00009 0.00006 0.00001 0.00001] [0.00001 0.00001 0.00006 0.00006 0. 0. ] [0.00003 0.00003 0.00001 0. 0.00005 0. ] [0.00002 0.00001 0.00001 0. 0. 0.00006]] Maximum deviation from material symmetry [ASE units]: 0.000013 R E S U L T S Elastic constants [GPa]: [[215.90083 117.46371 117.46316 -0.00181 -0.00115 0.00207] [117.46371 215.90083 117.46379 0.00006 -0.00005 -0.00113] [117.46316 117.46379 215.90082 0.00003 -0.00024 -0.00109] [ -0.00181 0.00006 0.00003 78.67705 -0.00002 0.00001] [ -0.00115 -0.00005 -0.00024 -0.00002 78.67706 -0.00004] [ 0.00207 -0.00113 -0.00109 0.00001 -0.00004 78.67706]] 95 %% Error estimate [GPa]: [[0.01386 0.00333 0.00388 0.00182 0.00474 0.00389] [0.00333 0.01363 0.00325 0.00185 0.00448 0.00139] [0.00388 0.00325 0.01369 0.0097 0.00215 0.00089] [0.00182 0.00185 0.0097 0.00904 0.00067 0.00033] [0.00474 0.00448 0.00215 0.00067 0.00873 0.00051] [0.00389 0.00139 0.00089 0.00033 0.00051 0.00884]] Maximum deviation from material symmetry [GPa] = 0.00207 Bulk modulus [GPa] = 150.27598 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [215.90083153164875, 117.46370681830872, 78.67704740566182] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.51385 Isotropic bulk modulus [GPa] = 150.27598 Isotropic shear modulus [GPa] = 65.21698