[Pw_forum] Fe pseudopotential

[marzari at MIT.EDU]

Dear Mansoureh,


maybe the best strategy for you would be to compare the results you
get with your pseudo, and the ones obtained with one of the several
Fe pseudopotentials on the pwscf site. There are also plenty of
published data (e.g. by Matteo Cococcioni).

For Fe, the key issue is understanding if you need to put the
semicore states explicitly in the valence (the 3p, in particular - and
maybe even the 3s). Usually solids work ok with just 8 valence electrons
and non-linear core corrections, and molecular complexes often need 14 or
16 valence electrons.

Magnetic properties are very sensitive to a good convergence of ecutrho.

nicola


Quoting Mansoureh Pashangpour <mansourehp at gmail.com>:

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



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Prof Nicola Marzari   Department of Materials Science and Engineering
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