Model name? EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 Stoichiometric species (literal list of strings)? ['Al', 'Pd'] 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': 5.952e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_153935986211_002-and-MO_878712978062_003-1711747932-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.952, 0, 0], [0, 5.952, 0], [0, 0, 5.952]] ========================================= 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. 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 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 0 steps. Minimization converged after 0 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. 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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Minimization converged after 0 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 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]: [[ 0.9424 0.69398 0.69398 0. 0. 0. ] [ 0.69398 0.94241 0.69399 0. -0. -0. ] [ 0.69398 0.69399 0.9424 -0. 0. 0. ] [ 0. 0. -0. 0.20395 0. 0. ] [ 0. -0. 0. 0. 0.20395 -0. ] [ 0. -0. 0. 0. -0. 0.20395]] 95%% Error estimate [ASE units]: [[0.00054 0.00053 0.00053 0. 0. 0.00001] [0.00053 0.00056 0.00054 0. 0. 0. ] [0.00053 0.00054 0.00055 0. 0. 0. ] [0. 0. 0. 0.0001 0. 0. ] [0. 0. 0. 0. 0.0001 0. ] [0.00001 0. 0. 0. 0. 0.0001 ]] Maximum deviation from material symmetry [ASE units]: 0.000017 R E S U L T S Elastic constants [GPa]: [[150.98855 111.18729 111.18799 0.00001 0.00002 0.00001] [111.18729 150.99129 111.18965 0. -0.00003 -0.00002] [111.18799 111.18965 150.98956 -0.00007 0.00001 0.00003] [ 0.00001 0. -0.00007 32.67634 0.00003 0. ] [ 0.00002 -0.00003 0.00001 0.00003 32.67685 -0. ] [ 0.00001 -0.00002 0.00003 0. -0. 32.67603]] 95 %% Error estimate [GPa]: [[0.08727 0.08413 0.08489 0.00016 0.00011 0.00089] [0.08413 0.09009 0.08628 0.00005 0.00014 0.00009] [0.08489 0.08628 0.08834 0.00035 0.00002 0.00012] [0.00016 0.00005 0.00035 0.01587 0.00003 0.00011] [0.00011 0.00014 0.00002 0.00003 0.01662 0.00012] [0.00089 0.00009 0.00012 0.00011 0.00012 0.01542]] Maximum deviation from material symmetry [GPa] = 0.00274 Bulk modulus [GPa] = 124.45547 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [150.98854911194422, 111.18728622517294, 32.67634475804699] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.54323 Isotropic bulk modulus [GPa] = 124.45547 Isotropic shear modulus [GPa] = 26.79714