On Fri, 2 Jun 2006, Cherry Y. Yates wrote: | Dear all, | | I wonder if anyone know how to calculate electron DOS | of individual atom? I know there is a projected DOS block, but that one only records total DOS. For example, I have a system with 1000 atoms, I can calculate its total DOS, so that I can get band structure; but if I would like to calculate the electron DOS of the first 100 atoms, how could I do within SIESTA?
Cherry: along with DOS you always get the .PDOS and pdos.xml files which contain electron DOS resolved in each single atom (and orbital). In order to select information in a sophisticated way (e.g., first 100 atoms as you wish), look in siesta-2.0/Util/pdosxml for inspiration. Good luck, Andrei Postnikov +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------------ http://www.home.uni-osnabrueck.de/apostnik/ --+
