[Wien] How to calculate the magnetization in momentum space

[Saeed Bahramy]

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
>>>> ----------------------------------------------------
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> _______________________________________________
>> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien