Model name? EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 Stoichiometric species (literal list of strings)? ['Al', 'Sm'] 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': 8.063000000000001e-10, 'library-prototype-label.source-value': 'A2B_cF24_227_d_a', 'short-name.source-value': ['Cu2Mg Cubic Laves'], 'meta.uuid': 'TE_023994157393_002-and-MO_722733117926_000-1711748330-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Sm'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[8.063, 0, 0], [0, 8.063, 0], [0, 0, 8.063]] ========================================= 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. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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]: [[ 1.09225 0.4628 0.4628 0. -0. 0. ] [ 0.4628 1.09225 0.4628 -0.00001 -0. -0. ] [ 0.4628 0.4628 1.09225 0. 0. -0. ] [ 0. -0.00001 0. 0.14687 0. -0. ] [-0. -0. 0. 0. 0.14688 -0. ] [ 0. -0. -0. -0. -0. 0.14687]] 95%% Error estimate [ASE units]: [[0.00002 0.00002 0.00002 0.00001 0. 0. ] [0.00002 0.00002 0.00002 0.00001 0. 0. ] [0.00002 0.00002 0.00002 0. 0. 0. ] [0.00001 0.00001 0. 0.00002 0. 0. ] [0. 0. 0. 0. 0.00003 0. ] [0. 0. 0. 0. 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000006 R E S U L T S Elastic constants [GPa]: [[174.99764 74.14802 74.14877 0.00016 -0. 0.00005] [ 74.14802 174.99764 74.14803 -0.00088 -0.00006 -0.00061] [ 74.14877 74.14803 174.99764 0.0001 0.00001 -0.00024] [ 0.00016 -0.00088 0.0001 23.53154 0.00001 -0. ] [ -0. -0.00006 0.00001 0.00001 23.53198 -0. ] [ 0.00005 -0.00061 -0.00024 -0. -0. 23.53157]] 95 %% Error estimate [GPa]: [[0.00393 0.00327 0.00345 0.00105 0.00075 0.00067] [0.00327 0.00389 0.0034 0.0009 0.00021 0.00067] [0.00345 0.0034 0.00389 0.00065 0.00072 0.00025] [0.00105 0.0009 0.00065 0.00394 0.00008 0.00047] [0.00075 0.00021 0.00072 0.00008 0.00422 0.00012] [0.00067 0.00067 0.00025 0.00047 0.00012 0.00522]] Maximum deviation from material symmetry [GPa] = 0.00088 Bulk modulus [GPa] = 107.76473 Unique elastic constants for space group 227 [GPa] ['c11', 'c12', 'c44'] [174.99763900547572, 74.14802178526438, 23.5315398172568] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.83487 Isotropic bulk modulus [GPa] = 107.76473 Isotropic shear modulus [GPa] = 31.91900