Model name? EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.6543e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_803527979660_000-1711748396-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6543, 0, 0], [0, 6.6543, 0], [0, 0, 6.6543]] ========================================= 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. 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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]: [[ 2.21808 1.19477 1.19477 0. -0.00002 -0. ] [ 1.19477 2.21808 1.19477 0. 0. -0. ] [ 1.19477 1.19477 2.21808 -0. -0. 0.00003] [ 0. 0. -0. 0.72422 0. -0. ] [-0.00002 0. -0. 0. 0.72421 -0. ] [-0. -0. 0.00003 -0. -0. 0.72422]] 95%% Error estimate [ASE units]: [[0.00001 0.00002 0.00002 0. 0.00002 0. ] [0.00002 0.00001 0.00002 0.00001 0.00001 0.00001] [0.00002 0.00002 0.00004 0.00003 0. 0.00002] [0. 0.00001 0.00003 0.00001 0.00001 0. ] [0.00002 0.00001 0. 0.00001 0.00002 0. ] [0. 0.00001 0.00002 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000025 R E S U L T S Elastic constants [GPa]: [[355.37547 191.42403 191.42399 0.00011 -0.00343 -0.00002] [191.42403 355.3755 191.42401 0.00002 0.00004 -0.00013] [191.42399 191.42401 355.37598 -0.00005 -0.00003 0.00406] [ 0.00011 0.00002 -0.00005 116.03313 0.00002 -0.00002] [ -0.00343 0.00004 -0.00003 0.00002 116.03101 -0.00001] [ -0.00002 -0.00013 0.00406 -0.00002 -0.00001 116.03284]] 95 %% Error estimate [GPa]: [[0.00097 0.00326 0.00249 0.00049 0.00361 0.00032] [0.00326 0.00092 0.00281 0.00126 0.00095 0.0023 ] [0.00249 0.00281 0.00631 0.00402 0.00035 0.00315] [0.00049 0.00126 0.00402 0.00185 0.00138 0.00023] [0.00361 0.00095 0.00035 0.00138 0.00348 0.00079] [0.00032 0.0023 0.00315 0.00023 0.00079 0.00244]] Maximum deviation from material symmetry [GPa] = 0.00406 Bulk modulus [GPa] = 246.07456 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [355.37546922241114, 191.42403008112385, 116.03313326510691] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.38061 Isotropic bulk modulus [GPa] = 246.07456 Isotropic shear modulus [GPa] = 100.97682