[Pw_forum] Fe pseudopotential

[Mansoureh Pashangpour]

Dear Vega
Its pseudo wave functions are similar all electron wave functions for Fe
atom (without any nodes)
and its energy is near all electron energies .Isn't it enough?
(I'll test it for Fe as you said)
Thanks for you attention
Mansoureh

On Sat, Jul 19, 2008 at 8:46 AM, vega lew <vegalew at hotmail.com> wrote:

>  I think you can run a simulation with Fe lattice using different cutoff.
> and check the lattice parametters with the
> experimental data and the DFT calculation done by others in the literature.
>
> vega
>
> Vega Lew
> PH.D Candidate in Chemical Engineering
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
>
> ------------------------------
> Date: Sat, 19 Jul 2008 08:41:49 +0430
> From: mansourehp at gmail.com
> To: Pw_forum at pwscf.org
> Subject: [Pw_forum] Fe pseudopotential
>
>
> 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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