Model name? MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 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': 6.7832e-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_115454747503_002-1711748445-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 = [[6.7832, 0, 0], [0, 6.7832, 0], [0, 0, 6.7832]] ========================================= 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 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]: [[ 1.24685 0.85065 0.85065 0. 0. -0. ] [ 0.85065 1.24685 0.85065 -0. -0. -0. ] [ 0.85065 0.85065 1.24684 -0. 0. 0. ] [ 0. -0. -0. 0.51843 0. -0. ] [ 0. -0. 0. 0. 0.51467 0. ] [-0. -0. 0. -0. 0. 0.51467]] 95%% Error estimate [ASE units]: [[0.00001 0. 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0. 0. 0. 0.00026 0. 0. ] [0. 0. 0. 0. 0.00032 0. ] [0. 0. 0. 0. 0. 0.00032]] Maximum deviation from material symmetry [ASE units]: 0.003769 R E S U L T S Elastic constants [GPa]: [[199.76689 136.28947 136.2895 0.00007 0.00001 -0.00001] [136.28947 199.76689 136.28949 -0.00004 -0.00019 -0. ] [136.2895 136.28949 199.76528 -0.00001 0.00001 0.00001] [ 0.00007 -0.00004 -0.00001 83.0623 0.00001 -0.00004] [ 0.00001 -0.00019 0.00001 0.00001 82.45843 0. ] [ -0.00001 -0. 0.00001 -0.00004 0. 82.45843]] 95 %% Error estimate [GPa]: [[0.00128 0.00017 0.00019 0.00046 0.00038 0.00065] [0.00017 0.00124 0.00017 0.00049 0.00011 0.00002] [0.00019 0.00017 0.001 0.00037 0.00037 0.00007] [0.00046 0.00049 0.00037 0.04227 0.00006 0.00006] [0.00038 0.00011 0.00037 0.00006 0.05197 0.00017] [0.00065 0.00002 0.00007 0.00006 0.00017 0.05199]] Maximum deviation from material symmetry [GPa] = 0.60387 Bulk modulus [GPa] = 157.44844 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [199.76688795775468, 136.28946754216665, 83.06229826538197] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.04857 Isotropic bulk modulus [GPa] = 157.44844 Isotropic shear modulus [GPa] = 56.36494