Model name? MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 Stoichiometric species (literal list of strings)? ['Mg', 'Si'] Prototype label? A2B_hP6_194_ac_d 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': 4.9143e-10, 'parameter-names.source-value': ['c/a'], 'parameter-values.source-value': [1.1994791], 'library-prototype-label.source-value': 'AB2_hP6_194_c_ad-001', 'short-name.source-value': ['Ni2In'], 'meta.uuid': 'TE_389437924131_002-and-MO_262519520678_002-1712003563-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[4.9143, 0, 0], [-2.45715, 4.2559086418179, 0], [0, 0, 5.8946]] ========================================= 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 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 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. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 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 3 steps. Minimization converged after 3 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 3 steps. Minimization converged after 3 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 0 steps. Minimization converged after 3 steps. Minimization converged after 3 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]: [[ 0.73055 0.21942 0.24444 -0. -0. -0. ] [ 0.21942 0.73056 0.24444 -0. -0. 0. ] [ 0.24444 0.24444 0.60045 0. -0. 0. ] [-0. -0. 0. 0.13741 0. 0. ] [-0. -0. -0. 0. 0.13741 -0. ] [-0. 0. 0. 0. -0. 0.25557]] 95%% Error estimate [ASE units]: [[0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.] [0. 0. 0. 0. 0. 0.]] Maximum deviation from material symmetry [ASE units]: 0.000004 R E S U L T S Elastic constants [GPa]: [[117.04732 35.15497 39.16406 -0.00001 -0.00001 -0. ] [ 35.15497 117.04796 39.1641 -0. -0.00001 0.00001] [ 39.16406 39.1641 96.20304 0. -0. 0. ] [ -0.00001 -0. 0. 22.01521 0. 0.00001] [ -0.00001 -0.00001 -0. 0. 22.01524 -0. ] [ -0. 0.00001 0. 0.00001 -0. 40.94634]] 95 %% Error estimate [GPa]: [[0.00067 0.0001 0.00006 0.00002 0.00001 0.00001] [0.0001 0.00026 0.00003 0.00009 0.00003 0. ] [0.00006 0.00003 0.00003 0.00002 0.00002 0. ] [0.00002 0.00009 0.00002 0.00002 0.00001 0.00001] [0.00001 0.00003 0.00002 0.00001 0.00003 0.00005] [0.00001 0. 0. 0.00001 0.00005 0.00048]] Maximum deviation from material symmetry [GPa] = 0.00064 Bulk modulus [GPa] = 61.58317 Unique elastic constants for space group 194 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44'] [117.04732073042624, 35.154969019831874, 39.16406443186911, 96.20303934148191, 22.015205616211574] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.62937 Isotropic bulk modulus [GPa] = 61.80897 Isotropic shear modulus [GPa] = 30.25775