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[snow9@llnl.gov]

Guillaume, and others:

I am interested in developing a Ga PAW set with atompaw, but have only  
just begun using atompaw.  Would you mind sharing what you have for  
Ga, that I can use as a guideline for my set?  Thanks a million.

-- Ryan


Quoting 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
> >
> > Center for Applied Near-Field Optics Research (CANFOR)
> >
> > AIST Central 4, Higashi 1-1-1
> >
> > Tsukuba, Ibaraki JAPAN 305-8568
> >
> >
> > tel. +81-298-61-5636
> >
> > fax. +81-298-61-2939
> >
> >
> > email: *paul-fons@aist.go.jp*
> >
> >
> > The following lines are in a Japanese font
> >
> > $B")(B305-8562 $B0q>k8)$D$/$P;T$D$/$PCf1{El(B 1-1-1
> > $B;:6H5;=QAm9g8&5f=j(B
> > $B6a@\>l8w1~MQ9)3X8&5f%;%s%?!<(B
> > $B6a@\>l8w4pAC8&5f%A!<%`(B $B%A!<%`D9(B
> > $B%]!<%k!&%U%)%s%9(B
>
>
> --
> Guillaume Dumont
> =========================
> guillaume.dumont.1@umontreal.ca
> dumont.guillaume@gmail.com
> (514) 341 5298
> (514) 343 6111 ext. 13279