[Wien] Problem with orbital moment.

[jan kunes]

Ruben,

when you put your magnetization in plane the symmetry of the system is 
lowered. Lapwdm uses the symmetry (case.struct) and if it is inconsistent 
with the magnetization direction it should stop (and it seems that 
nomessage is produced). This looks like to be your problem (check your 
output file for massages like det = 0 or similar). In any case make sure 
that you use the proper symmetry (and corresponding klist).

Jan 

On Wed, 26 May 2004, Ruben Weht wrote:

> Dear Dr. Blaha and Wien users,
> 
> I am trying to calculate the orbital moment of a hexagonal system 
> along its main axis.
> 
> To do this, I run Wien2k with the spin-orbit coupling parallel 
> to the c axis and perpendicular to it and then I tried
> to run lapwdm to get the density matrix and the orbital moment.
> 
> When I choose the axis of the spin along c everything looks fine.
> However, when I tried to find the orbital moment for the 
> spin perpendicular to the c axis lapwdm stopped without 
> any message but also without calculating the orbital moment.
> 
> Am I doing the correct stuff?
> I will appreciate any help you can give me about this subject.
> 
> Best,
> 
>    Ruben
> 
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> |  Ruben Weht                                   |
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