The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Hello,

If I would be in your place, I would think of the followings
to be "effective" (not necessarily "efficient"):

1) how about the ABINIT bibliography ?
http://www.abinit.org/cgi-bin/biblio_abinit.pl
It seems no papers appeared so far ... unfortunately.
(if someone did, could he/she register, please ?)

2) how about literature survey ?
www.google.com with key words,
  e.g. Fe2O3 hematite* "density functional" ...
Apparently Prof. Scheffler's group perfomed the surface calculations
of such hematite systems. You could dig there...
Other search engines would also be helpful, e.g.
www.ingenta.com , http://prola.aps.org/search (PROLA),
http://www.sciencedirect.com/ (Elsevier journals), ...
and other commercial , more powerful search engines (if available).
Then read papers and references therein ...

3) how about the FAQ (for caution's sake), e.g.
Q: "Is there anybody willing to give me an input file example ?"
A: http://www.abinit.org/ABINIT/Infos/FAQ.htm#setup
The structure of hematite may be found on the Internet:
EMS online : http://cimesg1.epfl.ch/CIOLS/crystal1.pl
IUCR: http://journals.iucr.org/a/journalhomepage.html
and so on ...
Then, back to the ML with more specific information
(i.e., (complete) input files, pseudopotentials, summary of outputs)
if needed.

4) Keep in mind :
Q: "Why do my ABINIT results differ from experimental results ?"
A: http://www.abinit.org/ABINIT/Infos/FAQ.htm#Difference
For Fe-case (3d-electrons), strong electron correlation could be
significant, so that the present ABINIT might not give plausible answers
(if unlucky ... in this case, "beyond LDA" method may be needed);
the feasibility depends on your target system. Even if lucky,
many tests might be awaited, e.g. LDA or GGA, which pseudopotential
(with/without shallow-core ? with/without non-liner core-correction ?)
and so on ...

We would be fortunate, if we could share information on the feasibility
of ABINIT to your target systems, thanks to the forum ML.

Best wishes,
Masayoshi

On 2004/02/17, at 4:44, Thomas Maxisch wrote:

> Hi,
>
> I am starting to investigate some hematite structures (Fe2O3, etc.).  
> Has someone experience on this field?
> Could it be possible to mail me an example input file as a starting  
> setup?
>
> Thanks a lot,
> Thomas
>
>
> --  
> _______________________________________________________________________ 
> ___
>
> Thomas Maxisch, Ph.D.
> Department of Materials Science and Engineering
> Massachusetts Institute of Technology
>
> 77 Massachusetts Avenue, Building 13-5049
> Cambridge, MA 02139-4307
> USA
>
> Phone  : +1 617 258 0775
> Fax    : +1 617 258 6534
> Email  : Maxisch@mit.edu
> _______________________________________________________________________ 
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