[Pw_forum] PPs of Aluminum using ld1 code(including 11 valenceelectrons)

[Nicola Marzari]

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
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