Jiayu Dai wrote:
> Thanks, nicola. For NCPP, there is really big difficult to generate PPs like
> this.
> I read your paper about Al at high pressure. There is something very similar
> to my
> job now. The 2s and 2p electrons should be considered in my system.
> Furthermore,
> would you please show some details about the PPs you sent? If i want to
> consider
> higher orbital such as 3D, i think i should generate new PP. If i understood
> correctly, the 3D orbital is not included in your PP. Is it?
>
> Thanks very much.
>
> Jiayu
Dear Jiayu,
I will send you separately the input files for Vanderbilt's
pseudopotential code. The pseudo
had 2 projectors for s and p, and one for d, so you should be ok.
nicola
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Prof Nicola Marzari Department of Materials Science and Engineering
13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
