Thanks a lot Lorenzo. Prasenjit
On 18 June 2012 14:02, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>wrote: > 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 > > > _______________________________________________ > 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/20120618/6ea27b7a/attachment.htm