Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Ag', 'O'] Prototype label? A2B3_cP10_224_b_d 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': 4.69e-10, 'library-prototype-label.source-value': 'A2B3_cP10_224_b_d', 'short-name.source-value': ['metal-oxide; Ag2O3, ICSD #15999'], 'meta.uuid': 'TE_482879063541_002-and-MO_959249795837_003-1711123834-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0.5 0.5 ]] spacegroup = 224 cell = [[4.69, 0, 0], [0, 4.69, 0], [0, 0, 4.69]] ========================================= 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. 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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. 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]: [[ 7.55399 10.02437 10.02434 -0. 0. 0. ] [10.02437 7.55399 10.02436 -0.00001 -0.00001 0.00001] [10.02434 10.02436 7.55399 0. -0. -0. ] [-0. -0.00001 0. -2.66685 0. 0. ] [ 0. -0.00001 -0. 0. -2.66687 -0. ] [ 0. 0.00001 -0. 0. -0. -2.66685]] 95%% Error estimate [ASE units]: [[0.00008 0.00006 0.00006 0.00003 0.00002 0. ] [0.00006 0.00008 0.00004 0.00001 0.00001 0.00002] [0.00006 0.00004 0.00008 0.00001 0.00001 0.00003] [0.00003 0.00001 0.00001 0.00004 0.00001 0.00001] [0.00002 0.00001 0.00001 0.00001 0.00001 0. ] [0. 0.00002 0.00003 0.00001 0. 0.00003]] Maximum deviation from material symmetry [ASE units]: 0.000032 R E S U L T S Elastic constants [GPa]: [[1210.28213 1606.08127 1606.0762 -0.0001 0.00021 0.00001] [1606.08127 1210.28206 1606.07928 -0.00105 -0.00093 0.00087] [1606.0762 1606.07928 1210.28199 0.00001 -0.00033 -0.00005] [ -0.0001 -0.00105 0.00001 -427.27651 0.00012 0.00002] [ 0.00021 -0.00093 -0.00033 0.00012 -427.2799 -0.00009] [ 0.00001 0.00087 -0.00005 0.00002 -0.00009 -427.27678]] 95 %% Error estimate [GPa]: [[0.0124 0.00925 0.00898 0.00468 0.00303 0.00044] [0.00925 0.01209 0.00584 0.00104 0.00226 0.00388] [0.00898 0.00584 0.01227 0.00095 0.00086 0.00508] [0.00468 0.00104 0.00095 0.00623 0.0015 0.00158] [0.00303 0.00226 0.00086 0.0015 0.00147 0.00044] [0.00044 0.00388 0.00508 0.00158 0.00044 0.00413]] Maximum deviation from material symmetry [GPa] = 0.00507 Bulk modulus [GPa] = 1474.14663 Unique elastic constants for space group 224 [GPa] ['c11', 'c12', 'c44'] [1210.282134828885, 1606.08126954214, -427.2765054061167] WARNING: Nearest isotropic state not computed.