[Q-e-developers] nscf calculation in cp

[Paolo Giannozzi]

If however the problem is just to compute a few empty states,
it should be still possible to do that at the end of the
calculation. Diagonalization is used, though, not a fictitious
MD (with equally fictitious weights) as it used to be done 

Paolo

On Tue, 2015-03-17 at 15:09 -0400, Hsin-Yu Ko wrote:
> Dear Developers,
> 
> I was thinking to work on supporting the nscf calculation of the
> linear scaling PBE0. Would someone please tell me if the nscf
> calculation in CP is still working or not?
> 
>  I was a bit concerned because because I saw this line in the release
> note:
> 
> Incompatible changes in version 4.2:
> ...
> * calculation of empty Kohn-Sham states, and related variables, removed
>   from cp.x: use option disk_io='high' in cp.x to save the charge density,
>   read the charge density so produced with pw.x, specifying option
>   "calculation='nscf'" or "calculation='bands'"
> ...
> 
> Thank you very much and best wishes,
> Hsin-Yu
> 
> -- 
> Hsin-Yu Ko
> Graduate Student
> Princeton University
> Department of Chemistry
> 151 Frick Laboratory
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222