Model name? LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 Stoichiometric species (literal list of strings)? ['Al', 'Mg', 'Si'] Prototype label? A2BC2_hP5_164_d_a_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': 3.6292e-10, 'parameter-names.source-value': ['c/a', 'z2', 'z3'], 'parameter-values.source-value': [1.2409071, 0.35987676, 0.8578794], 'meta.uuid': 'TE_581718459499_001-and-MO_959249795837_003-1711125294-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.64012324] [0. 0. 0. ] [0.33333333 0.66666667 0.1421206 ]] spacegroup = 164 cell = [[3.6292, 0, 0], [-1.8146, 3.1429793954145, 0], [0, 0, 4.5035]] ========================================= 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 4 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 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 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 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 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 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 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. 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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]: [[12.24405 11.05031 3.76303 -2.36544 0. 0. ] [11.05031 12.24402 3.76302 2.36544 -0. -0. ] [ 3.76303 3.76302 27.54792 -0. 0. -0. ] [-2.36544 2.36544 -0. 3.39879 0. 0. ] [ 0. -0. 0. 0. 3.3988 -2.36543] [ 0. -0. -0. 0. -2.36543 0.59687]] 95%% Error estimate [ASE units]: [[0.00004 0.00003 0.00007 0. 0. 0. ] [0.00003 0.00001 0.00003 0.00002 0.00004 0.00001] [0.00007 0.00003 0.00001 0. 0.00003 0.00002] [0. 0.00002 0. 0. 0. 0. ] [0. 0.00004 0.00003 0. 0.00001 0.00002] [0. 0.00001 0.00002 0. 0.00002 0.00001]] Maximum deviation from material symmetry [ASE units]: 0.000031 R E S U L T S Elastic constants [GPa]: [[1961.71332 1770.45519 602.90373 -378.98465 0.0001 0.00031] [1770.45519 1961.70832 602.90268 378.98481 -0.00009 -0.00013] [ 602.90373 602.90268 4413.66305 -0.00031 0.00004 -0.00006] [-378.98465 378.98481 -0.00031 544.54698 0.00001 0.00012] [ 0.0001 -0.00009 0.00004 0.00001 544.54755 -378.98439] [ 0.00031 -0.00013 -0.00006 0.00012 -378.98439 95.6295 ]] 95 %% Error estimate [GPa]: [[0.00569 0.00424 0.01049 0.00012 0.00067 0.00064] [0.00424 0.00085 0.00528 0.00316 0.00666 0.00231] [0.01049 0.00528 0.00172 0.00045 0.00444 0.00326] [0.00012 0.00316 0.00045 0.00071 0.00005 0.00021] [0.00067 0.00666 0.00444 0.00005 0.00216 0.00321] [0.00064 0.00231 0.00326 0.00021 0.00321 0.00221]] Maximum deviation from material symmetry [GPa] = 0.00499 Bulk modulus [GPa] = 1551.60879 Unique elastic constants for space group 164 [GPa] ['c11', 'c12', 'c13', 'c14', 'c33', 'c44'] [1961.713315388243, 1770.4551894213305, 602.9037349566083, -378.9846539797088, 4413.663045138161, 544.5469774275344] WARNING: Nearest isotropic state not computed.