Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Mn', 'Pd'] Prototype label? A11B21_tP32_123_aejk_bcdfst 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': 7.6498e-10, 'parameter-names.source-value': ['c/a', 'x7', 'x8', 'x9', 'z9', 'x10', 'z10'], 'parameter-values.source-value': [0.99758164, 0.75033442, 0.750139, 0.75006466, 0.24996085, 0.75047574, 0.25067414], 'meta.uuid': 'TE_376099657523_002-and-MO_959249795837_003-1710527484-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.75033442 0.75033442 0. ] [0.750139 0.750139 0.5 ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.5 0. ] [0.75006466 0. 0.24996085] [0.75047574 0.5 0.25067414]] spacegroup = 123 cell = [[7.6498, 0, 0], [0, 7.6498, 0], [0, 0, 7.6313]] ========================================= 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 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. Minimization converged after 6 steps. 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Minimization converged after 3 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 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 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. 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]: [[ 7.27773 4.17522 4.13567 0. -0. 0. ] [ 4.17522 7.2777 4.13571 -0.00002 -0.00001 -0. ] [ 4.13567 4.13571 7.15333 0. -0. 0. ] [ 0. -0.00002 0. 4.12675 -0. -0. ] [-0. -0.00001 -0. -0. 4.12675 0.00001] [ 0. -0. 0. -0. 0.00001 4.16502]] 95%% Error estimate [ASE units]: [[0.00016 0.00003 0.00002 0.00001 0.00003 0.00001] [0.00003 0.00003 0.00003 0.00002 0.00001 0.00001] [0.00002 0.00003 0.00008 0.00003 0. 0.00002] [0.00001 0.00002 0.00003 0.00004 0.00001 0.00001] [0.00003 0.00001 0. 0.00001 0.00004 0.00001] [0.00001 0.00001 0.00002 0.00001 0.00001 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000034 R E S U L T S Elastic constants [GPa]: [[1166.02038 668.94358 662.60803 0.00005 -0.00006 0.00021] [ 668.94358 1166.01623 662.6135 -0.00339 -0.00086 -0.00019] [ 662.60803 662.6135 1146.08909 0.0001 -0.00012 0.00008] [ 0.00005 -0.00339 0.0001 661.17848 -0.00016 -0.00007] [ -0.00006 -0.00086 -0.00012 -0.00016 661.17815 0.00085] [ 0.00021 -0.00019 0.00008 -0.00007 0.00085 667.31002]] 95 %% Error estimate [GPa]: [[0.02635 0.0044 0.00346 0.00145 0.00474 0.00131] [0.0044 0.00444 0.00412 0.00345 0.00105 0.00183] [0.00346 0.00412 0.01354 0.00402 0.00057 0.00246] [0.00145 0.00345 0.00402 0.00653 0.00103 0.00205] [0.00474 0.00105 0.00057 0.00103 0.00654 0.00194] [0.00131 0.00183 0.00246 0.00205 0.00194 0.00712]] Maximum deviation from material symmetry [GPa] = 0.00547 Bulk modulus [GPa] = 829.50242 Unique elastic constants for space group 123 [GPa] ['c11', 'c12', 'c13', 'c33', 'c44', 'c66'] [1166.0203791184579, 668.9435753760707, 662.6080266373303, 1146.0890892753653, 661.1784768855231, 667.3100188672576] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.08074 Isotropic bulk modulus [GPa] = 829.58011 Isotropic shear modulus [GPa] = 446.98320