[Wien] How to calculate the magnetization in momentum space

[Robert Laskowski]

Hi,
after converging scf, put only one kpoint in the klist file, the one you want 
to look at. Then run lapw1, and lapw2 filtering eigenvalues using 
emin and  ALL switches, output2 or scf2 contain spin magnetization (grep for 
:NCMMM -- atoms, :NCMMMINT  -- interstitia). Orvital component you may get 
from lapwdm, but only from spheres.

regards 

Robert
 
On Saturday, January 15, 2011 19:20:29 Saeed Bahramy wrote:
> Dear WIEN2K users,
> 
> I'm doing a non-collinear spin-orbit calculation for a heavy-element
> system with a hexagonal structure. My main interest is to calculate
> the magnetization along x (Mx), y (My) and z (Mz) in momentum space
> for the lowest conduction bands. Simply saying, I'd like to calculate
> Mx, My and Mz for a conduction band at a given kpoint. I was wondering
> if somebody knows the procedure for doing such a calculations.
> 
> Sincerely,
> ----------------------------------------------------
> Saeed Bahramy
> Advanced Science Institute (RIKEN)
> Saitama-Japan
> ----------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Dr Robert Laskowski
Vienna University of Technology,  Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
tel. +43 1 58801 15675               Fax  +43 1 58801 15698