Dear Bipul Rakshit Look this? http://www.democritos.it/pipermail/pw_forum/2005-December/003365.html On Monday 28 November 2005 09:24, W. YU wrote:
Paolo said:" *of course it is. Not all functionals are implemented, though, but the most important are this is for the LDA part-only. * *You can combine these with various gradient corrections. * *Several popular gradient-corrected functionals are available * *(Becke86-Perdew88, Perdew-Wang 91, PBE). * *BLYP with spin polarization is also implemented in 3.0"* >* By the way, I couldn't find this source file in espresso-3.0. *>* Where has it gone? * part in Modules/functionals.f90, part in flib/functionals.f90, flib/lsda_functionals.f90, flib/more_functionals.f90 . Paolo On 8/5/09, Bipul Rakshit <bipulrr at gmail.com> wrote: > > Dear PWSCF users, > Can we use nspin=2 for GGA type PP?? > Because in the manual it is written that, > nspin = 2 : spin-polarized calculation, *LSDA* > > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ____________________________________ Hui Wang School of physics, Nankai University, Tianjin, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090805/18dbd303/attachment.htm
