Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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': 5.5454e-10, 'parameter-names.source-value': ['x5'], 'parameter-values.source-value': [0.75762291], 'meta.uuid': 'TE_378961907908_002-and-MO_959249795837_003-1710527570-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 ] [0.75762291 0.75762291 0.75762291] [0. 0. 0. ] [0.5 0.5 0.5 ] [0.5 0. 0. ]] spacegroup = 221 cell = [[5.5454, 0, 0], [0, 5.5454, 0], [0, 0, 5.5454]] ========================================= 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 1 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 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 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 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. 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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]: [[ 8.59035 9.87715 9.87718 -0. -0. 0.00009] [ 9.87715 8.59036 9.87714 -0. -0. -0. ] [ 9.87718 9.87714 8.59043 0. -0.00001 -0. ] [-0. -0. 0. 8.92315 -0. -0. ] [-0. -0. -0.00001 -0. 8.92316 0. ] [ 0.00009 -0. -0. -0. 0. 8.92316]] 95%% Error estimate [ASE units]: [[0.00002 0.00004 0.00008 0.00011 0.00002 0.00012] [0.00004 0.00001 0.00002 0. 0.00003 0.00004] [0.00008 0.00002 0.00012 0.00004 0.00001 0. ] [0.00011 0. 0.00004 0.00001 0.00003 0.00001] [0.00002 0.00003 0.00001 0.00003 0. 0. ] [0.00012 0.00004 0. 0.00001 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000089 R E S U L T S Elastic constants [GPa]: [[1376.32608 1582.49462 1582.49811 -0.00031 -0.00002 0.01421] [1582.49462 1376.32813 1582.4926 -0.00011 -0.00003 -0.00015] [1582.49811 1582.4926 1376.33899 0.00046 -0.00181 -0.0003 ] [ -0.00031 -0.00011 0.00046 1429.64662 -0.00005 -0.00007] [ -0.00002 -0.00003 -0.00181 -0.00005 1429.64774 0.00029] [ 0.01421 -0.00015 -0.0003 -0.00007 0.00029 1429.64747]] 95 %% Error estimate [GPa]: [[0.00308 0.00665 0.01313 0.017 0.00303 0.01892] [0.00665 0.00186 0.00376 0.00036 0.00414 0.00699] [0.01313 0.00376 0.02001 0.00599 0.00236 0.00054] [0.017 0.00036 0.00599 0.00144 0.00452 0.00131] [0.00303 0.00414 0.00236 0.00452 0.00068 0.00055] [0.01892 0.00699 0.00054 0.00131 0.00055 0.00373]] Maximum deviation from material symmetry [GPa] = 0.01421 Bulk modulus [GPa] = 1513.77376 Unique elastic constants for space group 221 [GPa] ['c11', 'c12', 'c44'] [1376.326078545578, 1582.4946241306507, 1429.646622830448] WARNING: Nearest isotropic state not computed.