[Wien] Again... plotting Rashba or similar states

[Peter Blaha]

I'm afraid you have to "restart" in a new case-directory with a 
spin-polarized "setup" (although with some tricks it might be possible 
to convert a non-magnetic SO calculation into a "spin-polarized" one).

(though: use instgen -nm to generate the case.inst file
and use:   runsp_c   instead of runsp

Most likely you can add SO non-selfconsistently, at least when the 
symmetry is not changed, otherwise you could first do init_so  with a 
magnetization direction giving you the "lowest" symmetry and run the scf 
cycle with this symmetry (but without SO).

So I believe it is enough to run lapw1 up/dn and lapwso -up.
Then use lapw2 or the qtl program to analyse the spins.

Peter

On 02/28/2014 12:01 PM, pluto at physics.ucdavis.edu wrote:
> Dear All,
>
> Could you please comment (see below)?
>
> Regards,
> Lukasz
>
>
> -------- Original Message --------
> Subject: 	[Wien] Plotting Rashba or similar states
> Date: 	Thu, 20 Feb 2014 02:10:13 -0800 (PST)
> From: 	pluto at physics.ucdavis.edu
> Reply-To: 	A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> To: 	wien at zeus.theochem.tuwien.ac.at
>
>
> Hello Wien2k experts,
>
> Could you let me know how to visualize the spin_up/spin_dn band character
> for the SOC calculation without exchange interaction? The classical
> example would be to visualize the spin texture of the Au(111) surface
> state.
>
> Do I need to make one ferromagnetic+SOC iteration at the end of the SCF
> cycle?
>
> Once has to define the spin quantization axis in initso_lapw. Can I change
> the spin-quantization axis without re-doing the entire SCF cycle?
>
> I appreciate any suggestions.
>
> Regards,
> Lukasz
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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