On Mon, 25 Sep 2006, Sairam Swaroop wrote: | Dear siesta users | | I am running a spin polarized calculation and get two fermi energies for | fermi up and fermi down. How do i calculate the fermi level for a DOS | plot. Is it the average of these two levels.. | | thanks | | swaroop
Dear Sairam Swaroop: two Fermi energies appear in the output if you perform calculations with fixed spin moment FixSpin T (because each of spin-up and spin-down values remains constant in this case, not just their sum). Check if this is what you really want. If yes, then you'll probably want for each spin channel to show its corresponding Fermi level: the splitting of two Fermi levels kind of represents the artificial magnetic field which is imposed in order to enforce the fixed moment. The average of both E_F doesn't make ay sense. Best regards, 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/ --+
