Model name? EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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': 6.805e-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_763197941039_000-1711748434-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 = [[6.805, 0, 0], [0, 6.805, 0], [0, 0, 6.805]] ========================================= 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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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]: [[ 1.47315 0.53518 0.53518 0. 0. 0. ] [ 0.53518 1.47315 0.53518 0. 0. -0. ] [ 0.53518 0.53518 1.47315 -0. 0. 0. ] [ 0. 0. -0. 0.32023 -0. -0. ] [ 0. 0. 0. -0. 0.32023 -0. ] [ 0. -0. 0. -0. -0. 0.32023]] 95%% Error estimate [ASE units]: [[0.00002 0.00001 0.00001 0. 0. 0. ] [0.00001 0.00002 0.00001 0. 0. 0.00001] [0.00001 0.00001 0.00002 0. 0.00001 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0.00001] [0. 0.00001 0. 0. 0.00001 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000001 R E S U L T S Elastic constants [GPa]: [[236.02487 85.74567 85.74566 0.00001 0.00002 0.00007] [ 85.74567 236.02487 85.74566 0.00008 0.00011 -0.00007] [ 85.74566 85.74566 236.02488 -0.00006 0.00003 0.00001] [ 0.00001 0.00008 -0.00006 51.30723 -0.00001 -0.00001] [ 0.00002 0.00011 0.00003 -0.00001 51.30722 -0.00002] [ 0.00007 -0.00007 0.00001 -0.00001 -0.00002 51.30721]] 95 %% Error estimate [GPa]: [[0.00312 0.00226 0.00225 0.00026 0.00006 0.00001] [0.00226 0.00305 0.00215 0.00049 0.0002 0.00104] [0.00225 0.00215 0.00303 0.00036 0.00104 0.00036] [0.00026 0.00049 0.00036 0.00036 0.00053 0.00024] [0.00006 0.0002 0.00104 0.00053 0.00036 0.00147] [0.00001 0.00104 0.00036 0.00024 0.00147 0.00035]] Maximum deviation from material symmetry [GPa] = 0.00011 Bulk modulus [GPa] = 135.83874 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [236.02486868621529, 85.74567100756481, 51.30722577038181] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.41793 Isotropic bulk modulus [GPa] = 135.83874 Isotropic shear modulus [GPa] = 59.76606