Model name? Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 Stoichiometric species (literal list of strings)? ['Mg', 'Si'] Prototype label? A2B_cF12_225_c_a 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': 6.5159e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_641084593034_002-and-SM_656517352485_000-1711748108-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[6.5159, 0, 0], [0, 6.5159, 0], [0, 0, 6.5159]] ========================================= 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. 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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 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. 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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]: [[ 0.56684 0.16398 0.16398 -0. -0. 0. ] [ 0.16398 0.56684 0.16398 0. -0. -0. ] [ 0.16398 0.16398 0.56684 -0. -0. -0. ] [-0. 0. -0. 0.1211 -0. 0. ] [-0. -0. -0. -0. 0.1211 -0. ] [ 0. -0. -0. 0. -0. 0.1211 ]] 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]: 0.000000 R E S U L T S Elastic constants [GPa]: [[90.81699 26.27287 26.27286 -0. -0. 0. ] [26.27287 90.81699 26.27285 0. -0. -0. ] [26.27286 26.27285 90.817 -0. -0. -0.00002] [-0. 0. -0. 19.40169 -0. 0. ] [-0. -0. -0. -0. 19.4017 -0.00001] [ 0. -0. -0.00002 0. -0.00001 19.4017 ]] 95 %% Error estimate [GPa]: [[0.00001 0.00012 0.0001 0.00002 0.00005 0.00001] [0.00012 0.00003 0.0001 0.00001 0.00004 0.00008] [0.0001 0.0001 0.00003 0.00001 0.00005 0.00002] [0.00002 0.00001 0.00001 0.00007 0. 0.00001] [0.00005 0.00004 0.00005 0. 0.00011 0.00002] [0.00001 0.00008 0.00002 0.00001 0.00002 0.00009]] Maximum deviation from material symmetry [GPa] = 0.00002 Bulk modulus [GPa] = 47.78757 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [90.81699425646038, 26.272868976264533, 19.401694697736932] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.55741 Isotropic bulk modulus [GPa] = 47.78757 Isotropic shear modulus [GPa] = 23.78124