On Tue, 4 Jul 2006, Michael Shin wrote: | Now I used the | %block DM.InitSpin | 1 0.000 | %endblock DM.InitSpin. | I got 0.00 moment. | | It means Spinpolarization calculations is not a Ferromagnetic calculation?
Michael - it's about diferent things. You'd switch spin polarization if you want to treat spin-up and spin-down blocks differently, i.e. you allow (and/or expect) different occupation of spin-up and spin-down in the density matrix and other properties. So this doubles your calculation time (always), irrespectively of whether your spin-up and -down properties are in fact diferent or not. Ferromagnetic etc. is about the orientation of local magnetic moments at different atoms. May be e.g. antiferromagnetic or other. | but for Test purpose I also used Fe where I didnt use | the %block DM.InitSpin and I just used Spinpolarization=T | and at the end I got the magnetic moment, | is it becasue that Fe is magnetic in nature. You got magnetic moment because without the DM.InitSpin block ALL atoms (i.e. one in this case) were initialized spin-up, that happens to be exactly what you want for ferromagnetic Fe. | If I have 100 C-atom in the unit cell so I will have to specify | 0.00 initial spin for every atom? No, read the Manual on the DM.InitSpin. Keep the block, but list there only the atoms which have to be initialized as spin-polarized. If you don't have such atoms probably you don't need spin polarization at all. For the future: please choose more specific Subject line when posting to the maillist (to facilitate subsequent browsing), because what we are discussing has nothing to do with DOS in molecules. Sorry. Good luck, Andrei +-- 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/ --+
