Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Fe', 'Mn', 'Si'] Prototype label? A2BC_cF16_225_c_a_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': 5.6724e-10, 'library-prototype-label.source-value': 'AB2C_cF16_225_a_c_b', 'short-name.source-value': ['Heusler'], 'meta.uuid': 'TE_403881537096_001-and-MO_959249795837_003-1711747398-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Mn', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.6724, 0, 0], [0, 5.6724, 0], [0, 0, 5.6724]] ========================================= 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 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 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 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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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 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. 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]: [[ 6.2471 7.55951 7.55951 0. -0. 0. ] [ 7.55951 6.2471 7.55951 -0.00001 0. -0.00003] [ 7.55951 7.55951 6.2471 0. -0.00001 -0.00005] [ 0. -0.00001 0. 5.6808 -0. 0. ] [-0. 0. -0.00001 -0. 5.68081 -0. ] [ 0. -0.00003 -0.00005 0. -0. 5.68077]] 95%% Error estimate [ASE units]: [[0.00016 0.00001 0.00001 0.00002 0. 0.00002] [0.00001 0.00015 0.00001 0.00001 0.00002 0.00004] [0.00001 0.00001 0.00015 0.00003 0.00006 0.00012] [0.00002 0.00001 0.00003 0.00002 0.00001 0.00001] [0. 0.00002 0.00006 0.00001 0.00002 0.00002] [0.00002 0.00004 0.00012 0.00001 0.00002 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000052 R E S U L T S Elastic constants [GPa]: [[1000.89527 1211.16709 1211.16674 0.0002 -0.00012 0.00018] [1211.16709 1000.89556 1211.16695 -0.00203 0.00041 -0.00537] [1211.16674 1211.16695 1000.89557 0.00005 -0.00195 -0.00839] [ 0.0002 -0.00203 0.00005 910.16459 -0.00001 0.00037] [ -0.00012 0.00041 -0.00195 -0.00001 910.16562 -0.00004] [ 0.00018 -0.00537 -0.00839 0.00037 -0.00004 910.1596 ]] 95 %% Error estimate [GPa]: [[0.02493 0.00229 0.00166 0.00287 0.00051 0.00329] [0.00229 0.02416 0.0023 0.00204 0.00299 0.00652] [0.00166 0.0023 0.02456 0.00483 0.00984 0.01899] [0.00287 0.00204 0.00483 0.00302 0.00135 0.00116] [0.00051 0.00299 0.00984 0.00135 0.00337 0.00271] [0.00329 0.00652 0.01899 0.00116 0.00271 0.00651]] Maximum deviation from material symmetry [GPa] = 0.00839 Bulk modulus [GPa] = 1141.07644 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [1000.8952715588025, 1211.1670863174272, 910.1645854208653] WARNING: Nearest isotropic state not computed.