Model name? EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 Stoichiometric species (literal list of strings)? ['Nb', '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': 7.321200000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_394203709918_002-and-MO_047308317761_000-1711748615-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[7.3212, 0, 0], [0, 7.3212, 0], [0, 0, 7.3212]] ========================================= 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]: [[ 1.00398 0.61048 0.61048 0. 0. -0. ] [ 0.61048 1.00367 0.61048 -0. -0. 0. ] [ 0.61048 0.61048 1.00369 0.00001 -0. -0. ] [ 0. -0. 0.00001 0.20623 -0. -0. ] [ 0. -0. -0. -0. 0.20623 -0. ] [-0. 0. -0. -0. -0. 0.20623]] 95%% Error estimate [ASE units]: [[0.00041 0.00001 0.00001 0.00002 0.00002 0.00002] [0.00001 0.00041 0.00001 0.00001 0.00002 0.00001] [0.00001 0.00001 0.00039 0.00001 0. 0.00002] [0.00002 0.00001 0.00001 0.00003 0. 0. ] [0.00002 0.00002 0. 0. 0.00003 0. ] [0.00002 0.00001 0.00002 0. 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000304 R E S U L T S Elastic constants [GPa]: [[160.855 97.80998 97.81013 0.00004 0.00005 -0.00003] [ 97.80998 160.80624 97.81014 -0.00005 -0.00006 0.00006] [ 97.81013 97.81014 160.80966 0.00082 -0.00007 -0.00005] [ 0.00004 -0.00005 0.00082 33.04246 -0.00003 -0.00005] [ 0.00005 -0.00006 -0.00007 -0.00003 33.04248 -0.00008] [ -0.00003 0.00006 -0.00005 -0.00005 -0.00008 33.04247]] 95 %% Error estimate [GPa]: [[0.06645 0.00187 0.00173 0.00254 0.00288 0.00378] [0.00187 0.06597 0.0017 0.0021 0.00337 0.00099] [0.00173 0.0017 0.06265 0.00134 0.00038 0.00321] [0.00254 0.0021 0.00134 0.00532 0.0001 0.00007] [0.00288 0.00337 0.00038 0.0001 0.00533 0.00072] [0.00378 0.00099 0.00321 0.00007 0.00072 0.00531]] Maximum deviation from material symmetry [GPa] = 0.04876 Bulk modulus [GPa] = 118.81460 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [160.8550048083615, 97.80997889458271, 33.04245592949889] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.05214 Isotropic bulk modulus [GPa] = 118.81460 Isotropic shear modulus [GPa] = 32.41941