[Pw_forum] Fe pseudopotential

[vega lew]

HI,

>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?

Sorry I don't know. But as far as I know, when I get a new pseudo the first step is to  reproduce the 
lattice parameters for simple substance, and then the compond you care about, such as FeO et al.
And during the test procedure I will change the cutoff of pesudo to see whether the calculated energetic
parameters such as energy, force et al. and the geometric parameter, such as a, b, c, or alpha, beta,gamma
is converged.

NOTE, all above is a view of a beginner. don't trast me without considering.

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 08:58:31 +0330
From: mansourehp at gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Fe pseudopotential

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


Discover the new Windows Vista Learn more!

_______________________________________________

Pw_forum mailing list

Pw_forum at pwscf.org

http://www.democritos.it/mailman/listinfo/pw_forum





_________________________________________________________________
News, entertainment and everything you care about at Live.com. Get it now!
http://www.live.com/getstarted.aspx
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080719/24b30dee/attachment.htm