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

[Prasenjit Ghosh]

Dear Lorenzo,

Thanks for the clarification.

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?

With regards,

Prasenjit

On 18 June 2012 12:20, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>wrote:

> On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:
>
>> while calculating the nmr spectra using gipaw, is it necessary to use the
>> paw pseudopotential for all the atoms or is it sufficient if we use the paw
>> pseudopotential for the element for which we want to calculate the spectra?
>>
>>
> Dear Prasenjit,
> I'm quite sure that the latter is true, i.e. only for the atoms whom
> spectra you wish to calculate. However, they do not need to be PAW, but
> they must include GIPAW data for wavefunction reconstruction. Even if they
> are PAW, the keyword use_paw_as_gipaw must have been specified at
> generation time in order to have the reconstruction data stored in the file.
>
> If you have some PAW dataset without reconstruction data, it is trivial to
> regenerate them with the data. Even if you don't have the ld1.x input file,
> all the necessary input variables are in the file's header.
>
> 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,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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