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

[Nicola Marzari]

Jiayu Dai wrote:
> Dear Users,
>
> I met a problem when i tried to construct a NCPP of Al using ld1. In this PP, the
> 2s and 2p orbitals should be considered as valence orbitals. I used the input file
> below, but the generated PP did not work well according to my test for the crystal
> constal and bulk modulus for Al crystal. I found the energies of orbitals in PPs
> are not equal to the energies of all electron calculation. We can find the
> information in the output file of ld1.x:
>   


Dear Jiayu,

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.

             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 

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