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 & 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/cabebee4/attachment.htm
