[Pw_forum] Regarding calculation of nmr spectra using gipaw.x

[Prasenjit Ghosh]

Thanks a lot Lorenzo.

Prasenjit

On 18 June 2012 14:02, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>wrote:

> On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com
> > wrote:
>
>> Another question, do we need to relax the geometries again with the PAW
>> pseudopotential before doing the spectra calculation or a relaxed geometry
>> obtained using a standard ultrasoft or norm conserving pseudopotential with
>> the same exchange correlation functional is sufficient?
>>
>>
> To be honest, I do not know and I suspect it depends on many factors. I
> can suggest you try doing an scf calculation with  tprnfor=.true. If the
> forces are small, you proceed with the xsp calculation, otherwise it may be
> a good idea to relax.
>
> bests
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>
>
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>


-- 
PRASENJIT GHOSH,
IISER Pune,
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