Model name? EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 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': 6.425e-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_469343973171_005-1711748515-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 = [[6.425, 0, 0], [0, 6.425, 0], [0, 0, 6.425]] ========================================= 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]: [[ 2.4041 1.02367 1.02367 0. 0. -0. ] [ 1.02367 2.4041 1.02367 0. -0.00001 0. ] [ 1.02367 1.02367 2.4041 -0. -0. -0. ] [ 0. 0. -0. 0.79511 -0. -0. ] [ 0. -0.00001 -0. -0. 0.79511 -0. ] [-0. 0. -0. -0. -0. 0.79511]] 95%% Error estimate [ASE units]: [[0.00003 0.00007 0.00007 0. 0.00001 0.00001] [0.00007 0.00003 0.00007 0. 0.00002 0.00001] [0.00007 0.00007 0.00003 0.00001 0. 0.00001] [0. 0. 0.00001 0. 0. 0. ] [0.00001 0.00002 0. 0. 0. 0. ] [0.00001 0.00001 0.00001 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[385.17945 164.00963 164.00962 0.00033 0.00005 -0.00008] [164.00963 385.17958 164.00963 0.00039 -0.00096 0.00011] [164.00962 164.00963 385.17965 -0.00012 -0.00002 -0.00021] [ 0.00033 0.00039 -0.00012 127.39105 -0.00048 -0.00008] [ 0.00005 -0.00096 -0.00002 -0.00048 127.39103 -0.00006] [ -0.00008 0.00011 -0.00021 -0.00008 -0.00006 127.39106]] 95 %% Error estimate [GPa]: [[0.00416 0.01132 0.01114 0.00045 0.0023 0.00153] [0.01132 0.00448 0.01129 0.00045 0.00312 0.00183] [0.01114 0.01129 0.00425 0.00145 0.00072 0.00154] [0.00045 0.00045 0.00145 0.00025 0.00043 0.00007] [0.0023 0.00312 0.00072 0.00043 0.00022 0.00024] [0.00153 0.00183 0.00154 0.00007 0.00024 0.00027]] Maximum deviation from material symmetry [GPa] = 0.00096 Bulk modulus [GPa] = 237.73294 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [385.1794541969186, 164.0096342728506, 127.39105016359038] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.15498 Isotropic bulk modulus [GPa] = 237.73294 Isotropic shear modulus [GPa] = 120.38206