Model name? MEAM_LAMMPS_WuLeeSu_2017_NiFe__MO_321233176498_002 Stoichiometric species (literal list of strings)? ['Fe', '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': 6.6485e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_100043649315_002-and-MO_321233176498_002-1711748528-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.6485, 0, 0], [0, 6.6485, 0], [0, 0, 6.6485]] ========================================= 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]: [[ 1.44714 0.75894 0.75894 -0. -0. -0. ] [ 0.75894 1.44714 0.75894 -0. 0. -0. ] [ 0.75894 0.75894 1.44714 0. 0. 0. ] [-0. -0. 0. 0.43471 -0. -0. ] [-0. 0. 0. -0. 0.43471 0. ] [-0. -0. 0. -0. 0. 0.43471]] 95%% Error estimate [ASE units]: [[0.00001 0. 0. 0. 0. 0. ] [0. 0.00001 0. 0.00001 0. 0.00001] [0. 0. 0.00001 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000002 R E S U L T S Elastic constants [GPa]: [[231.85758 121.59597 121.59597 -0. -0.00001 -0.00001] [121.59597 231.85759 121.59597 -0.00002 0.00011 -0.00002] [121.59597 121.59597 231.85758 0.00003 0.00025 0.00002] [ -0. -0.00002 0.00003 69.64802 -0. -0. ] [ -0.00001 0.00011 0.00025 -0. 69.64796 0. ] [ -0.00001 -0.00002 0.00002 -0. 0. 69.64802]] 95 %% Error estimate [GPa]: [[0.00141 0.00079 0.00039 0.00027 0.00054 0.00008] [0.00079 0.00132 0.00069 0.00106 0.00012 0.00107] [0.00039 0.00069 0.00108 0.00001 0.00025 0.00014] [0.00027 0.00106 0.00001 0.00006 0.00016 0.00034] [0.00054 0.00012 0.00025 0.00016 0.00015 0.00008] [0.00008 0.00107 0.00014 0.00034 0.00008 0.00005]] Maximum deviation from material symmetry [GPa] = 0.00025 Bulk modulus [GPa] = 158.34984 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [231.85757515112505, 121.59597371553151, 69.64801513503807] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.25606 Isotropic bulk modulus [GPa] = 158.34984 Isotropic shear modulus [GPa] = 63.43120