[Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter pseudopotential

[willy kohn]

Hi, Axel:

Thanks a lot for your quick answer. I need to do some calculations on some
compound semiconductors of Ge. But the PP (Ge.pz-bhs.UPF) provided in the
PWSCF website yeided some results that I don't understand. So I would like
to use some other PP's to check if I did the calculation correctly. Any
suggestions?

Best,

Wei

On Thu, Oct 2, 2008 at 11:54 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu
> wrote:

> On Thu, 2 Oct 2008, willy kohn wrote:
>
> WK> Dear PWSCF users:
> WK>
> WK> I have a quick question about using
> WK> Hartwigsen-Goedeker-Hutter<
> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade
> >pseudopotential
> WK> with PWSCF. Is there any converter to transfer the HGH pp
> WK> format to UPF used in PWSCF?
>
> none that i am aware of.
>
> the GTH pseudopotentials are analytical in real and reciprocal
> space and to incorporate them properly, one would have to do a
> lot of programming. in the CPMD code (from http://www.cpmd.org)
> they are treated as a special case, similar to ultra-soft psps.
>
> is there any particularly reason you'd need any of those?
>
> cheers,
>   axel.
>
>
> WK>
> WK> Best,
> WK>
> WK> Wei
> WK>
> WK> Georgia Tech
> WK>
>
> --
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
> tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081002/8a675a92/attachment.html>