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/ --+