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 & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120618/683a6051/attachment.htm