[Pw_forum] Self-Interaction-Correction (SIC

[Paolo Giannozzi]

On Monday 25 December 2006 09:10, Xunlei Ding wrote:

> When you generate PP, you can set "isic= 1" to include the SIC (see
> INPUT_LD1 in $espresso/atomic_doc).

I think that  "isic=1" should work (using Perdew-Zunger procedure)
only for atomic calculations. I don't think it is not implemented in
other cases. There is - in CP only - an implementation of SIC for
systems with one unpaired electron (using the procedure by Mauri 
et al). There has been some work to implement SIC in pseudopotentials,
using Filippetti and Spaldin procedure, but it is far from a usable state.

> Quoting ½ªÐ¡Íñ ½ª <wjhongxia at yahoo.com.cn>:
> > Dear users,
> > I need include the Self-Interaction-Correction (SIC) in the calculation,
> > and i found SIC need to be included by myself, but I'm a new user of pw.
> > So can you help me? i'll be appreciate your help.
> > yours sincerely,
> > hongxia

Paolo Giannozzi