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

[Jiayu Dai]

>
>we constructed a ultrasoft 11e pseudopotential for Al (attached) and
>tested it in Physical Review B 77, 172102 (2008) (if needed, maybe it
>could be included in the pseudo table, with reference to the paper above).
>
>I would be a bit careful with a NCPP and 11e, since you will have only
>one projector per angular momentum, but the energy of e.g. the 2s and
>3s are very different.

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




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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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