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

[Lorenzo Paulatto]

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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