On Sat, 11 Oct 2008, HeeSung Choi wrote:
| Dear all,
|
| Is it possible to calculate a structure wiht transition metal in SIESTA?
Dear HeeSung Choi:
Yes it is
| As I know, transition metal calculation in SIESTA is impossible,
You know wrong; there is an impressive number of counter-examples.
Check Publications on the Siesta homepage.
| because it can not be converged.
Yes it can; but may need care. The care regards the fact that
in order to converge (any) metal you'd need a quite dense k-mesh,
very different from a default value.
| My structure is a simple tetrahedron structure with tungsten.
OK
| Also how do I make Pseudo-potential file for transition metal? Is it
| different from other material?
Check Pseudos Bases section of Siesta homepage, to begin with.
| If anyone did like a this calculation, please give me a help.
Which this?
Check e.g.
http://arxiv.org/abs/cond-mat/0109540
for the calculation of metallic Fe with Siesta, convergence issues etc.
For tungsten (in other relation, for a metalloorganic systems) I ended up with
a pseudopot which includes 4f in the valence states, which might be
a not so obvious choice, but otherwise the pseudopot consruction is
pretty straightforward.
Good luck
Sincerely
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+
