[Pw_forum] Fe pseudopotential

[Axel Kohlmeyer]

On Sat, 19 Jul 2008, Mansoureh Pashangpour wrote:

MP> Dear all
MP> I need Fe pseudopotential for Born-Oppenhiemer molecular dynamics .I built
MP> it by  input and ld1.x
MP>  that I attached with this mail but I'm not sure that psudopotential is
MP> correct or not?

you have to test its properties. nobody can tell from the input file 
alone. pseudopotential generation is half-trivial and half-black magic.

but before adding another potential source of error to your calculation,
what is wrong with the potentials posted on the pwscf pseudopotential 
libraries. they have to be tested for your purposes as well, but at lest
they were done by people that were not doing it for the first time, so
your chances of getting a good result is higher.

cheers,
   axel.

MP> Thanks
MP> Mansoureh
MP> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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