The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

On 02 Sep 2009, at 05:05, mailoliver@163.com wrote:

> I try to calculate the core levels of Si, for example 1s or 2s. Can  
> I use
> Abinit code to get core level energy?
>
> Tieyu lu

Dear Tieyu Lu,

Please, see test v5#42, especially the explanation
and references given in tests/v5/README .

One needs a pseudopotential made on purpose.
Such pseudopotential is only provided for C 1s and N 1s on the
Web site ...  http://www.abinit.org/downloads/psp-links/psp-links/lda_core
You will need to prepare one for Si 1s or Si 2s using e.g. the FHI98PP  
software.

Best regards,
Xavier