[Wien] How to calculate the magnetization in momentum space

[Robert Laskowski]

Hi,
in wien2k only z component of the spin magnetization is calculated.

regards

On Monday, January 17, 2011 03:35:42 Saeed Bahramy wrote:
> Dear Robert,
> 
> I'm using WIEN2K, but I guess the procedure you mentioned below can be
> done by WIENNCM. Right?
> If yes, should I repeat all the calculations (including SCF one) using
> WIENNCM?
> 
> Thanks,
> Saeed
> 
> On Jan 17, 2011, at 5:04 AM, Robert Laskowski wrote:
> > 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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> >>>> Wien at zeus.theochem.tuwien.ac.at
> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>> 
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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