[Wien] Different local magnetic moments in x- and y-directions

[pieper]

Dear Suddhasattwa,

sounds to me like a non-collinear magnetic structure - something which is
not supported within standard Wien2k. As a registered user you might want
to look on the Wien2k homepage into the non-collinear magnetism version
Wienncm. That might be useful, I have no experience with it (and the
homepage says there is very limited support). 

If your magnetic structure is collinear, just with the moments pointing
along some axis in the x-y-plane you can set this in case.inso (see UG).
Constraining the local moments to the experimental values is, however, not
possible to my best knowledge. You only could do a (collinear!) fixed spin
moment calculation (see FSM calculation in the UG), which is WITHOUT
spin-orbit, and see what happens in an SCF with spin-orbit from there. 

Best regards,

Martin Pieper

On Thu, 18 Apr 2013 14:53:27 +0530, "Ghosh SUDDHASATTWA"
<ssghosh at igcar.gov.in> wrote:
> Dear Wien2k users, 
> 
> In an AFM configuration, can we introduce different local magnetic
moments
> in x- and y-directions (z- being zero). As per, Phys. Rev. B 51,
2881-2890
> (1995), the authors says, that the local magnetic moments for K2UX5 type
of
> compounds are U 2.32 mu_B and 2.27 mu_B which are within the error
limits.
> For the second U, the values of magnetic moments in x- and y- are -2.32
and
> +2.27 respectively. Similarly, we have two more inequivalent U atoms.
There
> are 32 atoms per primitive cell, and 4 U inequivalent atoms. The
magnetic
> moment disappears because there is an AFM intrachain coupling. 
> 
> Now, how can we introduce this info in Wien2k and do a spin-polarized
> calculation with an -orb switch. I wish to get the enthalpy of formation
by
> constraining the local magnetic moments to the exp. value. 
> 
>  
> 
> Thanks 
> 
> Suddhasattwa

-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-316-380-8564