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["Guillaume Dumont" <dumont.guillaume@gmail.com>]

Dear Paul,

We actually had some trouble generating PAW datasets for Ga with the USPP package. As you suggest we figured out that the partial core corrections had a great impact on the physical properties one obtains with datasets generated with this package. On the other hand, AtomPAW has improved a lot since the first time I tried it. Personnaly, I find it easier to use than USPP. There is also a great manual written by M. Torrent that should be available on the web (is it?).

At the last developper workshop, everyone agreed that a complete table of PAW should be generated by some of the developpers. So the fact that the list of elements is more complete with USPP should not be a problem anymore in the near future.

Guillaume

On 4/10/07, Paul Fons <paul-fons@aist.go.jp> wrote:

  I have tried both methods of generating ultrasoft pseudopotentials and was under the impression that Nancy Holzwarth's system generated more reasonable pseudopotentials, but perhaps it was the non-linear core corrections that were the problem.  Has anyone systematically compared the two methods?   The USPP pseudopotentials have the advantage that there are a lot of different input files for the elements already available I have noted.  On the other hand Nancy Holzwarth's pages have a periodic table linked with several tens of elements included as well.  On thing that has bothered me about this table is that none of the input files create new generalized basis functions (whereas the input file on the abinit PAW page for O does).    I have generated a PAW potential for Sb and it seemed to give reasonable results, but I am curious about others experiences.  

Dr. Paul Fons

Nano-Optics Reseach Team

Team Leader

National Institute for Advanced Industrial Science & Technology

METI

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email:  paul-fons@aist.go.jp

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-- 
Guillaume Dumont
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