Model name? MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_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_115454747503_002-1711748527-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]: [[ 1.44755 0.75872 0.75872 -0. -0. -0. ] [ 0.75872 1.44755 0.75872 0. 0.00001 0. ] [ 0.75872 0.75872 1.44755 0. 0. 0. ] [-0. 0. 0. 0.43486 -0. -0. ] [-0. 0.00001 0. -0. 0.43486 0. ] [-0. 0. 0. -0. 0. 0.43486]] 95%% Error estimate [ASE units]: [[0. 0.00001 0.00001 0. 0. 0. ] [0.00001 0. 0.00001 0. 0.00001 0. ] [0.00001 0.00001 0. 0. 0. 0.00001] [0. 0. 0. 0. 0. 0. ] [0. 0.00001 0. 0. 0. 0. ] [0. 0. 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000005 R E S U L T S Elastic constants [GPa]: [[231.92378 121.56035 121.56035 -0.00001 -0.00004 -0.00004] [121.56035 231.92377 121.56035 0.00002 0.00081 0.00002] [121.56035 121.56035 231.92378 0.00003 0.00002 0. ] [ -0.00001 0.00002 0.00003 69.67233 -0.00001 -0.00031] [ -0.00004 0.00081 0.00002 -0.00001 69.67232 0. ] [ -0.00004 0.00002 0. -0.00031 0. 69.67231]] 95 %% Error estimate [GPa]: [[0.00065 0.00124 0.00125 0.00005 0.00004 0.0001 ] [0.00124 0.0006 0.00091 0.00052 0.00084 0.0003 ] [0.00125 0.00091 0.00064 0.00003 0.00073 0.00085] [0.00005 0.00052 0.00003 0.00018 0.00025 0.00043] [0.00004 0.00084 0.00073 0.00025 0.00018 0.00022] [0.0001 0.0003 0.00085 0.00043 0.00022 0.00021]] Maximum deviation from material symmetry [GPa] = 0.00081 Bulk modulus [GPa] = 158.34816 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [231.92378066343227, 121.5603455390971, 69.67232977736808] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.25543 Isotropic bulk modulus [GPa] = 158.34816 Isotropic shear modulus [GPa] = 63.46792