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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120618/47861de4/attachment.htm
