Model name? EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 Stoichiometric species (literal list of strings)? ['Cr', 'Fe'] 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': 6.757600000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_232841123830_002-and-MO_715003088863_000-1711748392-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7576, 0, 0], [0, 6.7576, 0], [0, 0, 6.7576]] ========================================= 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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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]: [[ 1.02017 0.33618 0.33618 0.00001 0. 0. ] [ 0.33618 1.02017 0.33618 0. 0. -0. ] [ 0.33618 0.33618 1.02017 0. -0. 0. ] [ 0.00001 0. 0. 0.2304 -0. -0. ] [ 0. 0. -0. -0. 0.23039 0. ] [ 0. -0. 0. -0. 0. 0.23039]] 95%% Error estimate [ASE units]: [[0. 0.00003 0.00003 0.00001 0. 0. ] [0.00003 0. 0.00003 0. 0.00001 0. ] [0.00003 0.00003 0. 0. 0. 0. ] [0.00001 0. 0. 0.00016 0. 0. ] [0. 0.00001 0. 0. 0.00018 0. ] [0. 0. 0. 0. 0. 0.00018]] Maximum deviation from material symmetry [ASE units]: 0.000013 R E S U L T S Elastic constants [GPa]: [[163.44893 53.86264 53.8626 0.00109 0.00029 0.00008] [ 53.86264 163.44893 53.86261 0.0001 0.00029 -0.00001] [ 53.8626 53.86261 163.44897 0.00005 -0.00002 0.00026] [ 0.00109 0.0001 0.00005 36.91466 -0.00066 -0.00001] [ 0.00029 0.00029 -0.00002 -0.00066 36.91255 0.00001] [ 0.00008 -0.00001 0.00026 -0.00001 0.00001 36.91285]] 95 %% Error estimate [GPa]: [[0.0003 0.00504 0.00509 0.00091 0.00034 0.00008] [0.00504 0.00043 0.0052 0.00055 0.00104 0.00066] [0.00509 0.0052 0.00017 0.00006 0.00022 0.00035] [0.00091 0.00055 0.00006 0.0253 0.00041 0.00058] [0.00034 0.00104 0.00022 0.00041 0.02904 0.00002] [0.00008 0.00066 0.00035 0.00058 0.00002 0.02861]] Maximum deviation from material symmetry [GPa] = 0.00212 Bulk modulus [GPa] = 90.39139 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [163.4489273092461, 53.86263990476948, 36.91466271014943] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.43269 Isotropic bulk modulus [GPa] = 90.39139 Isotropic shear modulus [GPa] = 43.23153