Model name? EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 Stoichiometric species (literal list of strings)? ['Cr', 'Ni'] 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': 6.5024e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_030903509663_002-and-MO_677715648236_000-1711748435-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5024, 0, 0], [0, 6.5024, 0], [0, 0, 6.5024]] ========================================= 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]: [[ 1.94492 0.7384 0.7384 -0. -0. 0. ] [ 0.7384 1.94492 0.7384 0. -0. -0. ] [ 0.7384 0.7384 1.94492 0. 0.00002 -0. ] [-0. 0. 0. 0.20606 0. -0. ] [-0. -0. 0.00002 0. 0.20605 0. ] [ 0. -0. -0. -0. 0. 0.20603]] 95%% Error estimate [ASE units]: [[0.00008 0.00001 0.00001 0. 0.00001 0.00001] [0.00001 0.00008 0.00001 0. 0. 0. ] [0.00001 0.00001 0.00008 0. 0.00003 0. ] [0. 0. 0. 0.00001 0. 0. ] [0.00001 0. 0.00003 0. 0. 0. ] [0.00001 0. 0. 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000026 R E S U L T S Elastic constants [GPa]: [[311.60974 118.30537 118.30535 -0.00002 -0.00003 0.00001] [118.30537 311.61054 118.30533 0.00003 -0.00002 -0. ] [118.30535 118.30533 311.61013 0.00003 0.00268 -0.00001] [ -0.00002 0.00003 0.00003 33.0139 0. -0.00002] [ -0.00003 -0.00002 0.00268 0. 33.0127 0.00025] [ 0.00001 -0. -0.00001 -0.00002 0.00025 33.00977]] 95 %% Error estimate [GPa]: [[0.01249 0.00108 0.00153 0.00015 0.00142 0.00106] [0.00108 0.0131 0.00104 0.00036 0.00026 0.00033] [0.00153 0.00104 0.01229 0.00069 0.00482 0.00011] [0.00015 0.00036 0.00069 0.00199 0.00018 0.00011] [0.00142 0.00026 0.00482 0.00018 0.00077 0.00022] [0.00106 0.00033 0.00011 0.00011 0.00022 0.00287]] Maximum deviation from material symmetry [GPa] = 0.00413 Bulk modulus [GPa] = 182.74028 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [311.609737493403, 118.30536797370058, 33.013904967718126] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.17678 Isotropic bulk modulus [GPa] = 182.74028 Isotropic shear modulus [GPa] = 50.73284