Model name? EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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_657255834688_000-1711748395-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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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 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. 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]: [[ 2.2181 1.19479 1.19479 0. -0. -0. ] [ 1.19479 2.2181 1.19479 -0. 0. 0. ] [ 1.19479 1.19479 2.2181 0. -0. 0. ] [ 0. -0. 0. 0.72422 -0. 0. ] [-0. 0. -0. -0. 0.72423 0. ] [-0. 0. 0. 0. 0. 0.72422]] 95%% Error estimate [ASE units]: [[0.00003 0.00004 0.00004 0. 0. 0. ] [0.00004 0.00003 0.00004 0.00001 0. 0. ] [0.00004 0.00004 0.00003 0. 0. 0. ] [0. 0.00001 0. 0.00002 0. 0. ] [0. 0. 0. 0. 0.00002 0. ] [0. 0. 0. 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[355.37864 191.42683 191.427 0.00013 -0.00009 -0.00006] [191.42683 355.3786 191.4269 -0.00005 0.00004 0.00011] [191.427 191.4269 355.37864 0.00006 -0.00006 0.0001 ] [ 0.00013 -0.00005 0.00006 116.03275 -0.00001 0.00043] [ -0.00009 0.00004 -0.00006 -0.00001 116.03371 0.00043] [ -0.00006 0.00011 0.0001 0.00043 0.00043 116.03269]] 95 %% Error estimate [GPa]: [[0.00479 0.00694 0.00632 0.00044 0.00059 0.00046] [0.00694 0.00483 0.00673 0.001 0.00009 0.00057] [0.00632 0.00673 0.00479 0.00019 0.0004 0.00028] [0.00044 0.001 0.00019 0.00249 0.00018 0.00053] [0.00059 0.00009 0.0004 0.00018 0.00264 0.00044] [0.00046 0.00057 0.00028 0.00053 0.00044 0.00245]] Maximum deviation from material symmetry [GPa] = 0.00096 Bulk modulus [GPa] = 246.07748 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [355.3786440243884, 191.42682628629544, 116.03275165890459] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.38061 Isotropic bulk modulus [GPa] = 246.07748 Isotropic shear modulus [GPa] = 100.97722