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

[Lorenzo Paulatto]

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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