[Pw_forum] Use of SIC in PWSCF

[Paolo Giannozzi]

On Jul 14, 2008, at 11:54 , yukihiro_okuno at fujifilm.co.jp wrote:

> I want to know the Self Interaction Correction is available in PWscf ?

short answer: no

> I found  the sorce code  sic.f90 in /espresso-4.0/Modules.
> But is seems this sic formula have a limit that  the system must be
> electron up = electron down + 1, and further,  I can't found the place
> this modules called in the program.

it is called in CP, not in PWscf, and it is designed to work only for  
the
case you mentioned

> Is there plan to implement the more general SIC schema in PWSCF?
> (like pseudo SIC formula , for example PRB vol 67 125109 (2003) )

some years ago somebody started, but never finished, to implement
the algorithm of the above-mentioned paper. I would be personally
curious to try it. At least it looks numerically safe and well-defined,
unlike straightforward SIC whose usage in extended systems is
rather questionable. Note however that some authors have found
that even carefully performed SIC calculations in finite systems
don't give such a big improvement.

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222