Model name? Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 Stoichiometric species (literal list of strings)? ['Ag', 'O'] Prototype label? A2B_hP3_164_d_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': 3.3493e-10, 'parameter-names.source-value': ['c/a', 'z2'], 'parameter-values.source-value': [1.2732511, 0.69290476], 'library-prototype-label.source-value': 'A2B_hP3_164_d_a-002', 'short-name.source-value': ['sc derivative'], 'meta.uuid': 'TE_984062011706_002-and-SM_485325656366_001-1711749890-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.33333333 0.66666667 0.69290476] [0. 0. 0. ]] spacegroup = 164 cell = [[3.3493, 0, 0], [-1.67465, 2.9005788848952, 0], [0, 0, 4.2645]] ========================================= 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 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 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 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 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 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 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 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 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 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 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 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. 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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]: [[ 1.72026 -0.04173 0.5977 0.7191 0. -0. ] [-0.04173 1.72026 0.5977 -0.7191 -0. 0. ] [ 0.5977 0.5977 1.02642 -0. 0. 0. ] [ 0.7191 -0.7191 -0. 1.20816 -0. -0. ] [ 0. -0. 0. -0. 1.20816 0.71925] [-0. 0. 0. -0. 0.71925 0.88099]] 95%% Error estimate [ASE units]: [[0.00052 0.00032 0. 0.00013 0. 0. ] [0.00032 0.00052 0. 0.00013 0. 0. ] [0. 0. 0.00001 0. 0. 0. ] [0.00013 0.00013 0. 0.00012 0. 0. ] [0. 0. 0. 0. 0.00013 0.00027] [0. 0. 0. 0. 0.00027 0.00004]] Maximum deviation from material symmetry [ASE units]: 0.000151 R E S U L T S Elastic constants [GPa]: [[ 275.61624 -6.68644 95.76249 115.21277 0. -0. ] [ -6.68644 275.61625 95.76247 -115.21276 -0. 0.00007] [ 95.76249 95.76247 164.45111 -0.00001 0.00001 0.00001] [ 115.21277 -115.21276 -0.00001 193.56854 -0.00001 -0. ] [ 0. -0. 0.00001 -0.00001 193.56868 115.23704] [ -0. 0.00007 0.00001 -0. 115.23704 141.14993]] 95 %% Error estimate [GPa]: [[0.08362 0.05057 0.00002 0.02006 0.00008 0.00002] [0.05057 0.08371 0.00017 0.02021 0.00015 0.00012] [0.00002 0.00017 0.00114 0.00002 0.00001 0.00004] [0.02006 0.02021 0.00002 0.01995 0.00007 0.00001] [0.00008 0.00015 0.00001 0.00007 0.02008 0.04333] [0.00002 0.00012 0.00004 0.00001 0.04333 0.00718]] Maximum deviation from material symmetry [GPa] = 0.02427 Bulk modulus [GPa] = 120.51702 Unique elastic constants for space group 164 [GPa] ['c11', 'c12', 'c13', 'c14', 'c33', 'c44'] [275.61624446694134, -6.686435940604794, 95.76249379812334, 115.21277152561508, 164.4511136816286, 193.5685395818373] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 2.05944 Isotropic bulk modulus [GPa] = 120.57585 Isotropic shear modulus [GPa] = 93.27012