[Pw_forum] internal parameter 'u'

[Stefano de Gironcoli]

you need to perform a structural relaxation that includes both the cell 
and the internal degrees of freedom
calculation='vc-relax' is what you want, then you need to specify the 
&cell namelist. cell_dynamics='bfgs' (default) should be ok.
stefano

kajal jindal wrote:
> Hii,
>
> I discussed this problem before also but was not much clear..So i m 
> discussing it again..Actually I want to know that what inputs do I 
> need to specify in my input file to optimize the value of internal 
> parameter 'u', which characterizes the length of the bond parallel to 
> c-axis, in hexagonal wurtzite structure ..
>  
> Thanks in advance,
>  
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
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