Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Ni'] Prototype label? A3B2_hP5_164_ad_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': 3.7799e-10, 'parameter-names.source-value': ['c/a', 'z2', 'z3'], 'parameter-values.source-value': [1.2352443, 0.35420127, 0.84974855], 'library-prototype-label.source-value': 'A3B2_hP5_164_ad_d-001', 'short-name.source-value': ['Al3Ni2'], 'meta.uuid': 'TE_316749760271_002-and-MO_959249795837_003-1712183616-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.64579873] [0.33333333 0.66666667 0.15025145]] spacegroup = 164 cell = [[3.7799, 0, 0], [-1.88995, 3.2734894237648, 0], [0, 0, 4.6691]] ========================================= 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 5 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 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 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. 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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 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 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]: [[13.27705 15.34599 4.02934 -0.45273 -0. -0. ] [15.34599 13.27705 4.02934 0.45274 -0. -0. ] [ 4.02934 4.02934 25.84569 -0.00001 -0. -0. ] [-0.45273 0.45274 -0.00001 0.24536 0. -0. ] [-0. -0. -0. 0. 0.24536 -0.45273] [-0. -0. -0. -0. -0.45273 -1.03448]] 95%% Error estimate [ASE units]: [[0.00015 0.00015 0.00001 0.00002 0.00002 0. ] [0.00015 0.00017 0.00004 0.00001 0. 0.00001] [0.00001 0.00004 0.00001 0.00001 0.00003 0.00001] [0.00002 0.00001 0.00001 0.00001 0.00001 0.00002] [0.00002 0. 0.00003 0.00001 0. 0.00006] [0. 0.00001 0.00001 0.00002 0.00006 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000010 R E S U L T S Elastic constants [GPa]: [[2127.21829 2458.69917 645.5718 -72.53595 -0. -0.00057] [2458.69917 2127.21858 645.57173 72.53638 -0.00017 -0.00007] [ 645.5718 645.57173 4140.93674 -0.00143 -0.00003 -0.00009] [ -72.53595 72.53638 -0.00143 39.31108 0.00001 -0.00007] [ -0. -0.00017 -0.00003 0.00001 39.3111 -72.53586] [ -0.00057 -0.00007 -0.00009 -0.00007 -72.53586 -165.74196]] 95 %% Error estimate [GPa]: [[0.02423 0.02428 0.00113 0.00317 0.00355 0.00069] [0.02428 0.02724 0.00567 0.00109 0.00075 0.00191] [0.00113 0.00567 0.00102 0.00151 0.00519 0.00155] [0.00317 0.00109 0.00151 0.00104 0.00186 0.00338] [0.00355 0.00075 0.00519 0.00186 0.00076 0.01032] [0.00069 0.00191 0.00155 0.00338 0.01032 0.00101]] Maximum deviation from material symmetry [GPa] = 0.00152 Bulk modulus [GPa] = 1765.24834 Unique elastic constants for space group 164 [GPa] ['c11', 'c12', 'c13', 'c14', 'c33', 'c44'] [2127.2182941678698, 2458.699174972833, 645.5717995746237, -72.53595426721508, 4140.936743389084, 39.311083468318756] WARNING: Nearest isotropic state not computed.