[Pw_forum] nspin=2 for GGA Pseudopotential

[xirainbow]

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
>
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> Pw_forum at pwscf.org
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>
>


-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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