Model name? EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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': 6.5854e-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_922363340570_000-1711748440-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 = [[6.5854, 0, 0], [0, 6.5854, 0], [0, 0, 6.5854]] ========================================= 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. 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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]: [[ 4.13797 2.25244 2.25244 -0. 0. 0. ] [ 2.25244 4.13797 2.25244 -0. -0. 0. ] [ 2.25244 2.25244 4.13797 -0. 0. -0. ] [-0. -0. -0. 0.94464 -0. 0. ] [ 0. -0. 0. -0. 0.94464 -0. ] [ 0. 0. -0. 0. -0. 0.94464]] 95%% Error estimate [ASE units]: [[0.00001 0.00003 0.00003 0. 0.00001 0. ] [0.00003 0.00001 0.00003 0. 0.00001 0.00002] [0.00003 0.00003 0.00001 0.00001 0. 0.00003] [0. 0. 0.00001 0. 0. 0. ] [0.00001 0.00001 0. 0. 0. 0. ] [0. 0.00002 0.00003 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[662.97568 360.88131 360.88129 -0.00004 0.00003 0.00006] [360.88131 662.97568 360.88129 -0.00006 -0.00001 0.00009] [360.88129 360.88129 662.97568 -0.00023 0.00003 -0.00007] [ -0.00004 -0.00006 -0.00023 151.34755 -0.00008 0.00002] [ 0.00003 -0.00001 0.00003 -0.00008 151.34767 -0.00039] [ 0.00006 0.00009 -0.00007 0.00002 -0.00039 151.34767]] 95 %% Error estimate [GPa]: [[0.00227 0.00508 0.00491 0.00064 0.0014 0.00024] [0.00508 0.00226 0.00489 0.00026 0.00213 0.00328] [0.00491 0.00489 0.00229 0.00117 0.0005 0.00459] [0.00064 0.00026 0.00117 0.00036 0.00021 0.00029] [0.0014 0.00213 0.0005 0.00021 0.00051 0.0005 ] [0.00024 0.00328 0.00459 0.00029 0.0005 0.0005 ]] Maximum deviation from material symmetry [GPa] = 0.00039 Bulk modulus [GPa] = 461.57943 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [662.9756799741289, 360.88131221699695, 151.34755306436918] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.00218 Isotropic bulk modulus [GPa] = 461.57943 Isotropic shear modulus [GPa] = 151.22738