Model name?
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
Stoichiometric species (literal list of strings)?
['Cl', 'Cs', 'I']
Prototype label?
A2BC_hR4_166_c_a_b
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': 6.8841177e-10, 'parameter-names.source-value': ['c/a', 'x3'], 'parameter-values.source-value': [2.235071, 0.76335456], 'meta.uuid': 'TE_761413352286_001-and-SM_259779394709_001-1711747460-tr'}]
Runtime arguments (literal dictonary)?
{}
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cl', 'Cs', 'I']
representative atom coordinates =  [[0.         0.         0.76335456]
 [0.         0.         0.        ]
 [0.         0.         0.5       ]]
spacegroup =  166
cell =  [[6.8841, 0, 0], [-3.44205, 5.9618054821925, 0], [0, 0, 15.3865]]
=========================================

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 1 steps.
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Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 1 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 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 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 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.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
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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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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.
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Minimization converged after 2 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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.
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Minimization converged after 2 steps.
Minimization converged after 3 steps.
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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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 1 steps.
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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 4 steps.
Minimization converged after 4 steps.
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Minimization converged after 3 steps.
Minimization converged after 1 steps.
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Minimization converged after 4 steps.
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Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
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Minimization converged after 3 steps.
Minimization converged after 1 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.
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Minimization converged after 4 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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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.
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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.
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Minimization converged after 2 steps.
Minimization converged after 3 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 2 steps.
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Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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.
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Minimization converged after 1 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.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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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.
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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.
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Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 1 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.
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Minimization converged after 3 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 2 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.
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Minimization converged after 3 steps.
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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.
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Minimization converged after 2 steps.
Minimization converged after 3 steps.
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Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 3 steps.
Minimization converged after 3 steps.
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Minimization converged after 1 steps.
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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 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 1 steps.
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Minimization converged after 2 steps.
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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 3 steps.
Minimization converged after 1 steps.
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Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
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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.
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Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
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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 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 2 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
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Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 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 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 1 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 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 1 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 2 steps.
Minimization converged after 2 steps.
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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.
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Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
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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.
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Minimization converged after 1 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 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 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 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 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 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 1 steps.
Minimization converged after 1 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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.

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]:
[[ 0.03659  0.15578  0.02311 -0.04461 -0.       0.     ]
 [ 0.15578  0.03659  0.02311  0.04468  0.       0.     ]
 [ 0.02311  0.02311  0.44561  0.      -0.       0.     ]
 [-0.04461  0.04468  0.      -0.07954 -0.       0.     ]
 [-0.       0.      -0.      -0.      -0.07954 -0.05109]
 [ 0.       0.       0.       0.      -0.05109 -0.0596 ]]


95%% Error estimate [ASE units]:
[[0.      0.00025 0.00026 0.00024 0.      0.     ]
 [0.00025 0.      0.00026 0.00015 0.      0.     ]
 [0.00026 0.00026 0.      0.      0.      0.     ]
 [0.00024 0.00015 0.      0.00005 0.      0.     ]
 [0.      0.      0.      0.      0.00005 0.00001]
 [0.      0.      0.      0.      0.00001 0.00006]]


Maximum deviation from material symmetry [ASE units]: 0.006485


WARNING: Maximum deviation from material symmetry according to space group 166 is too big
compared to maximum elastic constant component 0.445613 [ASE units] and requested fractional tolerance 0.010000.



Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.001,_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 1 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 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 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 3 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 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 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 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 3 steps.
Minimization converged after 2 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 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 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 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 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 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 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 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 4 steps.
Minimization converged after 2 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 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 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 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 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 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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 2 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 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 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 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 4 steps.
Minimization converged after 4 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 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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 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 1 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 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 1 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 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 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 1 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 1 steps.
Minimization converged after 4 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 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 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 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 4 steps.
Minimization converged after 4 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 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 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 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 3 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 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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 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 1 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 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 3 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 4 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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 4 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 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 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 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 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 3 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 1 steps.
Minimization converged after 2 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 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 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 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 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 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 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 2 steps.
Minimization converged after 2 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 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 1 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 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 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 2 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 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 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 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 2 steps.
Minimization converged after 2 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 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 3 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 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 4 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 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 4 steps.
Minimization converged after 4 steps.
Minimization converged after 1 steps.
Minimization converged after 1 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 1 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 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 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 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 0 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 3 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 steps.
Minimization converged after 2 steps.
Minimization converged after 1 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 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 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 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 0 steps.
Minimization converged after 1 steps.
Minimization converged after 2 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 1 steps.
Minimization converged after 2 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 2 steps.
Minimization converged after 2 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 1 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 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 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 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.

Summary of completed elastic constants calculation:

Method: energy-condensed
Step generator: MaxStepGenerator(_base_step=0.001,_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]:
[[ 0.03659  0.15579  0.02313 -0.05109 -0.       0.     ]
 [ 0.15579  0.03659  0.02313  0.05109  0.      -0.     ]
 [ 0.02313  0.02313  0.44561 -0.       0.      -0.     ]
 [-0.05109  0.05109 -0.      -0.07954 -0.       0.     ]
 [-0.       0.       0.      -0.      -0.07954 -0.05109]
 [ 0.      -0.      -0.       0.      -0.05109 -0.0596 ]]


95%% Error estimate [ASE units]:
[[0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]]


Maximum deviation from material symmetry [ASE units]: 0.000001



R E S U L T S

Elastic constants [GPa]:
[[  5.86247  24.9602    3.70594  -8.18538  -0.        0.     ]
 [ 24.9602    5.86251   3.70593   8.18541   0.       -0.     ]
 [  3.70594   3.70593  71.3951   -0.        0.       -0.     ]
 [ -8.18538   8.18541  -0.      -12.74351  -0.        0.     ]
 [ -0.        0.        0.       -0.      -12.74351  -8.18539]
 [  0.       -0.       -0.        0.       -8.18539  -9.54877]]

95 %% Error estimate [GPa]:
[[0.0001  0.00048 0.00029 0.00003 0.      0.     ]
 [0.00048 0.00002 0.00033 0.00022 0.      0.     ]
 [0.00029 0.00033 0.00003 0.      0.      0.     ]
 [0.00003 0.00022 0.      0.00064 0.      0.     ]
 [0.      0.      0.      0.      0.00064 0.00004]
 [0.      0.      0.      0.      0.00004 0.00013]]

Maximum deviation from material symmetry [GPa] = 0.00010

Bulk modulus [GPa] = 13.68558

Unique elastic constants for space group 166 [GPa]
['c11', 'c12', 'c13', 'c14', 'c33', 'c44']
[5.862469738339253, 24.96020466584204, 3.7059387213561163, -8.185384975729498, 71.39509863303347, -12.743511217414861]

WARNING: Nearest isotropic state not computed.