Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['H', 'Zr'] 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': 4.752500000000001e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_094337815442_002-and-MO_959249795837_003-1711748046-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Zr'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[4.7525, 0, 0], [0, 4.7525, 0], [0, 0, 4.7525]] ========================================= 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 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 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 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 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. 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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 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. 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]: [[21.16752 16.30991 16.30994 0. 0. -0. ] [16.30991 21.16752 16.30985 -0. -0.0003 0. ] [16.30994 16.30985 21.16752 0. -0. 0. ] [ 0. -0. 0. 6.87416 -0. 0. ] [ 0. -0.0003 -0. -0. 6.87415 -0. ] [-0. 0. 0. 0. -0. 6.87415]] 95%% Error estimate [ASE units]: [[0.00002 0.0003 0.00027 0.00002 0. 0.00002] [0.0003 0.00002 0.00037 0.00001 0.00014 0. ] [0.00027 0.00037 0.00002 0.00002 0.00001 0.00001] [0.00002 0.00001 0.00002 0.00002 0. 0.00001] [0. 0.00014 0.00001 0. 0.00003 0. ] [0.00002 0. 0.00001 0.00001 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000302 R E S U L T S Elastic constants [GPa]: [[3391.41081 2613.13636 2613.14111 0.00053 0.00002 -0.00036] [2613.13636 3391.41088 2613.12606 -0.00015 -0.04836 0.00005] [2613.14111 2613.12606 3391.41085 0.00013 -0.00021 0.00042] [ 0.00053 -0.00015 0.00013 1101.36215 -0.00071 0. ] [ 0.00002 -0.04836 -0.00021 -0.00071 1101.36028 -0. ] [ -0.00036 0.00005 0.00042 0. -0. 1101.36028]] 95 %% Error estimate [GPa]: [[0.00344 0.04847 0.0438 0.00293 0.00058 0.0037 ] [0.04847 0.00358 0.05856 0.00134 0.02281 0.00009] [0.0438 0.05856 0.00354 0.00265 0.00179 0.0016 ] [0.00293 0.00134 0.00265 0.00318 0.00078 0.00198] [0.00058 0.02281 0.00179 0.00078 0.00493 0.00066] [0.0037 0.00009 0.0016 0.00198 0.00066 0.00512]] Maximum deviation from material symmetry [GPa] = 0.04836 Bulk modulus [GPa] = 2872.55995 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [3391.410807699641, 2613.136358102269, 1101.3621525078727] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.13967 Isotropic bulk modulus [GPa] = 2872.55995 Isotropic shear modulus [GPa] = 726.43929