[Pw_forum] spin-polarized GGA calculation in pw

[Paolo Giannozzi]

On Monday 28 November 2005 09:24, W. YU wrote:

> Is it really possible to do spin-polarized GGA calculation
> in PW now?  

of course it is. Not all functionals are implemented, though,
but the most important are

> I read about the LSDA-functionals.f90 and found only
> the LSDA choices for PZ and PW are allowed. 

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
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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