Model name?
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
Stoichiometric species (literal list of strings)?
['Al', 'Ca', 'Si']
Prototype label?
A2B3C2_oI14_71_e_af_f
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': 1.82186e-09, 'parameter-names.source-value': ['b/a', 'c/a', 'x2', 'x3', 'x4'], 'parameter-values.source-value': [0.15923836, 0.22448487, 0.43268498, 0.70056808, 0.87080568], 'meta.uuid': 'TE_002110047574_001-and-MO_959249795837_003-1711123597-tr'}]
Runtime arguments (literal dictonary)?
{}
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Ca', 'Ca', 'Si']
representative atom coordinates = [[0.43268498 0. 0. ]
[0. 0. 0. ]
[0.70056808 0.5 0. ]
[0.87080568 0.5 0. ]]
spacegroup = 71
cell = [[18.2186, 0, 0], [0, 2.9011, 0], [0, 0, 4.0898]]
=========================================
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 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 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 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 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 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 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 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 6 steps.
Minimization converged after 6 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 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 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 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 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 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 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 10 steps.
Minimization converged after 6 steps.
Minimization converged after 6 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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 3 steps.
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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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
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Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 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 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 4 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 9 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
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Minimization converged after 3 steps.
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Minimization converged after 2 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
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Minimization converged after 3 steps.
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Minimization converged after 4 steps.
Minimization converged after 4 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 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 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 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
Minimization converged after 8 steps.
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Minimization converged after 5 steps.
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Minimization converged after 4 steps.
Minimization converged after 3 steps.
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Minimization converged after 4 steps.
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Minimization converged after 4 steps.
Minimization converged after 4 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 3 steps.
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Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
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Minimization converged after 3 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 2 steps.
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Minimization converged after 4 steps.
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Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
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Minimization converged after 3 steps.
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Minimization converged after 8 steps.
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Minimization converged after 6 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 3 steps.
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Minimization converged after 5 steps.
Minimization converged after 5 steps.
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Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
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Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
Minimization converged after 7 steps.
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Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
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Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 3 steps.
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Minimization converged after 1 steps.
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Minimization converged after 4 steps.
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Minimization converged after 3 steps.
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Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 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 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.
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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 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 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 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 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 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 5 steps.
Minimization converged after 5 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 5 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 6 steps.
Minimization converged after 5 steps.
Minimization converged after 5 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 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 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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 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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 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 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 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 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 3 steps.
Minimization converged after 1 steps.
Minimization converged after 3 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 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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 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 4 steps.
Minimization converged after 4 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 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 2 steps.
Minimization converged after 2 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 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 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 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 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
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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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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.
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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 2 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 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 2 steps.
Minimization converged after 2 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 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 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 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 2 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 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 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 2 steps.
Minimization converged after 2 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 4 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 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 2 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 2 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 2 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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.
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]:
[[ 3.20611 1.54123 2.04582 0. -0. -0. ]
[ 1.54123 4.11083 1.83999 -0. 0. 0. ]
[ 2.04582 1.83999 6.9128 0.00002 -0. -0. ]
[ 0. -0. 0.00002 1.88122 0. 0. ]
[-0. 0. -0. 0. 2.43605 0. ]
[-0. 0. -0. 0. 0. 1.70416]]
95%% Error estimate [ASE units]:
[[0.00008 0.00001 0.00011 0.00002 0. 0.00003]
[0.00001 0.00004 0.00002 0.00002 0. 0. ]
[0.00011 0.00002 0.00002 0.00002 0.00001 0.00001]
[0.00002 0.00002 0.00002 0.00001 0.00001 0. ]
[0. 0. 0.00001 0.00001 0.00005 0. ]
[0.00003 0. 0.00001 0. 0. 0.00002]]
Maximum deviation from material symmetry [ASE units]: 0.000019
R E S U L T S
Elastic constants [GPa]:
[[ 513.67556 246.93276 327.77676 0.00002 -0.00002 -0.00002]
[ 246.93276 658.6268 294.79837 -0.00001 0.0003 0.00009]
[ 327.77676 294.79837 1107.55297 0.00311 -0.0001 -0.00004]
[ 0.00002 -0.00001 0.00311 301.40467 0.00012 0.00001]
[ -0.00002 0.0003 -0.0001 0.00012 390.29785 0.00003]
[ -0.00002 0.00009 -0.00004 0.00001 0.00003 273.03656]]
95 %% Error estimate [GPa]:
[[0.01264 0.00197 0.01709 0.00385 0.0004 0.00514]
[0.00197 0.00565 0.00343 0.004 0.00048 0.00048]
[0.01709 0.00343 0.00301 0.00296 0.00207 0.00119]
[0.00385 0.004 0.00296 0.00108 0.00083 0.00013]
[0.0004 0.00048 0.00207 0.00083 0.00868 0.00059]
[0.00514 0.00048 0.00119 0.00013 0.00059 0.00285]]
Maximum deviation from material symmetry [GPa] = 0.00311
Bulk modulus [GPa] = 398.81919
Unique elastic constants for space group 71 [GPa]
['c11', 'c12', 'c13', 'c22', 'c23', 'c33', 'c44', 'c55', 'c66']
[513.6755620774537, 246.9327559205746, 327.7767606233578, 658.6267957206928, 294.7983692583848, 1107.552970686388, 301.40466893669077, 390.29784569815087, 273.0365607419417]
Nearest matrix of isotropic elastic constants:
Distance to isotropic state [-] = 0.80225
Isotropic bulk modulus [GPa] = 429.26243
Isotropic shear modulus [GPa] = 272.16414