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[Pascal Rausch <rausch@physik.rwth-aachen.de>]

Dear Paul,


i have generated PAW's for Sb already (USPP) and would be glad if we 
could compare our potentials. If you want I can send you my files in 
exchange for yours.


Yours sincerely,

Pascal Rausch

Paul Fons schrieb:
>   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
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> METI
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> Center for Applied Near-Field Optics Research (CANFOR)
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> Tsukuba, Ibaraki JAPAN 305-8568
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>
> tel. +81-298-61-5636
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> fax. +81-298-61-2939
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>
> email: _paul-fons@aist.go.jp <mailto:paul-fons@aist.go.jp>_
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