[Pw_forum] Fe pseudopotential

[vega lew]

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
http://search.msn.com/results.aspx?q=windows+vista&mkt=en-US&form=QBRE
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080719/85f8e6f7/attachment.htm