Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Ag', 'O'] Prototype label? A2B_cP6_224_b_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': 4.5641e-10, 'library-prototype-label.source-value': 'A2B_cP6_224_b_a', 'short-name.source-value': ['Cuprite'], 'meta.uuid': 'TE_603633842937_002-and-MO_959249795837_003-1711749217-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. 0. ]] spacegroup = 224 cell = [[4.5641, 0, 0], [0, 4.5641, 0], [0, 0, 4.5641]] ========================================= 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. 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. 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 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. 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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]: [[ 4.40003 5.64901 5.64901 -0. -0. 0. ] [ 5.64901 4.40003 5.64901 0. 0. 0. ] [ 5.64901 5.64901 4.40003 -0. 0. -0. ] [-0. 0. -0. -1.44685 0. -0. ] [-0. 0. 0. 0. -1.44685 -0. ] [ 0. 0. -0. -0. -0. -1.44685]] 95%% Error estimate [ASE units]: [[0.00003 0.00002 0.00002 0. 0.00003 0. ] [0.00002 0.00003 0.00003 0.00001 0. 0. ] [0.00002 0.00003 0.00003 0.00001 0. 0. ] [0. 0.00001 0.00001 0.00001 0. 0. ] [0.00003 0. 0. 0. 0. 0. ] [0. 0. 0. 0. 0. 0. ]] Maximum deviation from material symmetry [ASE units]: 0.000009 R E S U L T S Elastic constants [GPa]: [[ 704.96185 905.07189 905.0718 -0.00001 -0.00003 0.00002] [ 905.07189 704.96181 905.07041 0.00014 0.00004 0.00002] [ 905.0718 905.07041 704.96186 -0.00002 0. -0.00001] [ -0.00001 0.00014 -0.00002 -231.81164 0.0002 -0.00001] [ -0.00003 0.00004 0. 0.0002 -231.81098 -0.00001] [ 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -231.81088]] 95 %% Error estimate [GPa]: [[0.00521 0.00289 0.00292 0.00039 0.00509 0.00045] [0.00289 0.00549 0.00432 0.00121 0.00034 0.00015] [0.00292 0.00432 0.00559 0.00114 0.00078 0.00037] [0.00039 0.00121 0.00114 0.00085 0.00039 0.00017] [0.00509 0.00034 0.00078 0.00039 0.00027 0.00001] [0.00045 0.00015 0.00037 0.00017 0.00001 0.00009]] Maximum deviation from material symmetry [GPa] = 0.00148 Bulk modulus [GPa] = 838.36819 Unique elastic constants for space group 224 [GPa] ['c11', 'c12', 'c44'] [704.9618501302969, 905.0718917801306, -231.8116425936143] WARNING: Nearest isotropic state not computed.