On Sun, 30 Mar 2008, Cheng Pin Yen wrote: | Dear all : | I have one question about siesta. | I used siesta 2.0 version and system is a Ru | complex(Creutz-Taube ion) which has two redox site on | Ru atom. | One is 4d^6 : | t2g(dxy + dyz + dxz) was supposed to be 6 | electrons, | eg(dz2 + dx2-y2) was supposed to be zero . | And the other one is 4d^5 : | t2g was supposed to be 5 electrons , | eg was supposed to be zero . | How could I use command to do this ? Dear Cheng Pin Yen:
as a rough tuning, you can define spin on each atom directly in the InitSpin block of fdf input. One of your configurations is magnetic and the other not, so with a bit of luck you will be able to stabilize one and another of them. As a more sophisticated tuning, you can hack the density matrix, addressing individual (on-site) terms for each orbital, and pray that these configurations survive in subsequent self-consistent calculation with a prudent mixing. I wrote a tool http://www.home.uni-osnabrueck.de/apostnik/Software/DMtune.tar.gz which, as it is, does not allow to modify occupations of individual orbitals, but it can be easily changed in this sense, I think. Independently on this technical problem, and speaking about Ru ion, I wonder how reasonable your results will be without a spin-orbit... Good luck, Andrei +-- 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/ --+
