[Wien] How to calculate the magnetization in momentum space

[Saeed Bahramy]

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
>> ----------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
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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
>
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