Model name? MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 Stoichiometric species (literal list of strings)? ['Fe', 'Si'] Prototype label? A11B5_cP16_221_cg_abd 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': 5.6864e-10, 'parameter-names.source-value': ['x5'], 'parameter-values.source-value': [0.75099085], 'meta.uuid': 'TE_378961907908_002-and-MO_427873955970_002-1710527572-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.5 ] [0.75099085 0.75099085 0.75099085] [0. 0. 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ]] spacegroup = 221 cell = [[5.6864, 0, 0], [0, 5.6864, 0], [0, 0, 5.6864]] ========================================= 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 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 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 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 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 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 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 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 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 3 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. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 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 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 1 steps. Minimization converged after 1 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. 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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 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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 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]: [[ 2.11338 0.78015 0.78015 -0. 0. 0. ] [ 0.78015 2.11338 0.78015 0. 0. 0. ] [ 0.78015 0.78015 2.11338 -0. 0. -0. ] [-0. 0. -0. 0.60688 0. 0. ] [ 0. 0. 0. 0. 0.60688 -0. ] [ 0. 0. -0. 0. -0. 0.60688]] 95%% Error estimate [ASE units]: [[0.0002 0.00001 0. 0. 0. 0. ] [0.00001 0.0002 0.00001 0. 0.00001 0. ] [0. 0.00001 0.0002 0. 0. 0. ] [0. 0. 0. 0.00002 0. 0. ] [0. 0.00001 0. 0. 0.00002 0. ] [0. 0. 0. 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000005 R E S U L T S Elastic constants [GPa]: [[338.60055 124.9936 124.99397 -0.00011 0.00001 0. ] [124.9936 338.60134 124.9938 0. 0.00068 0.00001] [124.99397 124.9938 338.60132 -0.00005 0.00002 -0. ] [ -0.00011 0. -0.00005 97.23248 0. 0.00002] [ 0.00001 0.00068 0.00002 0. 97.2325 -0.00001] [ 0. 0.00001 -0. 0.00002 -0.00001 97.23248]] 95 %% Error estimate [GPa]: [[0.03231 0.00085 0.00028 0.00012 0.00007 0.00015] [0.00085 0.0321 0.00095 0.00006 0.00081 0.00036] [0.00028 0.00095 0.03231 0.00007 0.00002 0.00011] [0.00012 0.00006 0.00007 0.00299 0.00008 0.00004] [0.00007 0.00081 0.00002 0.00008 0.00297 0.00007] [0.00015 0.00036 0.00011 0.00004 0.00007 0.00299]] Maximum deviation from material symmetry [GPa] = 0.00079 Bulk modulus [GPa] = 196.19622 Unique elastic constants for space group 221 [GPa] ['c11', 'c12', 'c44'] [338.6005510404831, 124.9936017945061, 97.23247582113] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.10285 Isotropic bulk modulus [GPa] = 196.19622 Isotropic shear modulus [GPa] = 100.95347