Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Li'] Prototype label? A2B3_hR5_166_c_ac 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': 3.8844264e-10, 'parameter-names.source-value': ['c/a', 'x2', 'x3'], 'parameter-values.source-value': [3.068787, 0.19902241, 0.59963135], 'meta.uuid': 'TE_401052630781_002-and-MO_959249795837_003-1711124026-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.19902241] [0. 0. 0. ] [0. 0. 0.59963135]] spacegroup = 166 cell = [[3.8844, 0, 0], [-1.9422, 3.3639890784603, 0], [0, 0, 11.9205]] ========================================= 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 2 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. 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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 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. 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]: [[20.18769 6.74491 2.91687 -5.42067 -0. -0.00004] [ 6.74491 20.1877 2.91686 5.42061 0. -0. ] [ 2.91687 2.91686 23.31888 0. 0. -0. ] [-5.42067 5.42061 0. 2.93004 -0. 0. ] [-0. 0. 0. -0. 2.93002 -5.42062] [-0.00004 -0. -0. 0. -5.42062 6.72139]] 95%% Error estimate [ASE units]: [[0.00011 0.00011 0.00003 0.00007 0.00006 0.00004] [0.00011 0.00006 0.0001 0.00008 0.00004 0.00014] [0.00003 0.0001 0.00023 0.00017 0.00001 0.00003] [0.00007 0.00008 0.00017 0.00001 0.00002 0.00001] [0.00006 0.00004 0.00001 0.00002 0.00001 0.00001] [0.00004 0.00014 0.00003 0.00001 0.00001 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000061 R E S U L T S Elastic constants [GPa]: [[3234.42521 1080.65312 467.33402 -868.48753 -0.00003 -0.00589] [1080.65312 3234.42544 467.3329 868.47774 0.00017 -0.00043] [ 467.33402 467.3329 3736.09684 0.0002 0.00069 -0.00016] [-868.48753 868.47774 0.0002 469.44355 -0.00007 0.0001 ] [ -0.00003 0.00017 0.00069 -0.00007 469.44109 -868.47922] [ -0.00589 -0.00043 -0.00016 0.0001 -868.47922 1076.88555]] 95 %% Error estimate [GPa]: [[0.01733 0.0183 0.00526 0.01188 0.00958 0.00595] [0.0183 0.00978 0.01656 0.01218 0.00671 0.02227] [0.00526 0.01656 0.03761 0.02758 0.00109 0.00442] [0.01188 0.01218 0.02758 0.00206 0.00349 0.00136] [0.00958 0.00671 0.00109 0.00349 0.00217 0.0017 ] [0.00595 0.02227 0.00442 0.00136 0.0017 0.00384]] Maximum deviation from material symmetry [GPa] = 0.00979 Bulk modulus [GPa] = 1581.45265 Unique elastic constants for space group 166 [GPa] ['c11', 'c12', 'c13', 'c14', 'c33', 'c44'] [3234.4252064288935, 1080.6531176407645, 467.3340191065742, -868.487529638652, 3736.096835613242, 469.44355046775587] WARNING: Nearest isotropic state not computed.