On Wed, 23 Jun 2004, Wenqing ZHANG wrote: | Hi, there, | | Does anyone have experience with Se bulk with Siesta?
No, but with Se-based semiconductors. It seems essential to include 3d in the valence band for getting reasonable volume. I use Se ca nrl nc ATM3 no_date Troullier-Martins 4s 2.00 r= 1.89/4p 4.00 r= 1.99/3d10.00 r= 1.19/4f .00 r= 1.49/ and acordingly for the basis (DZP seems to work fine). Hopefully this helps... Andrei Postnikov +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+ | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany | +-- [EMAIL PROTECTED] --------- http://www.home.uni-osnabrueck.de/apostnik/ --+
