[Wien] How to calculate the magnetization in momentum space

[Robert Laskowski]

Hi, 
are you running wien2k or wienncm?

regards

On Sunday, January 16, 2011 11:46:31 Saeed Bahramy wrote:
> Dear Robert,
> 
> I followed your procedure, but I could not find any :NNCMMM entry in
> output2 or scf2. Below is the summary of what I've done. Please
> correct me If I'm doing something wrong:
> 
> 1) I kept only the Gamma point in my klist file, so it now looks like:
>           1         0         0         0        36  1.0 -7.0
> 1.5       400 k, div: (  9  9  4)
> END
> 
> 2) I then changed the case.in2c to switch on ALL instead on TETRA. The
> header of in2c now looks like:
> TOT             (TOT,FOR,QTL,EFG,FERMI)
>       -12.0      48.0 0.50 0.05                EMIN, NE, ESEPERMIN,
> ESEPER0
> ALL    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
> 
> 3) Finally, I ran x lapw1 and x lapw 2.
> 
> Am I missing something in my calculations? I appreciate your further
> assistance.
> 
> Thanks,
> Saeed
> 
> On Jan 16, 2011, at 7:16 PM, Robert Laskowski wrote:
> > 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
> >> ----------------------------------------------------
> >> 
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> > 
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-- 
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