[Wien] Clarification on Spin Orbit Coupling

[Ghosh SUDDHASATTWA]

Thanks Stefaan for the wonderful hints. I have got my answers. 

Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
stefaan.cottenier at ugent.be
Sent: Tuesday, January 19, 2010 11:12 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Clarification on Spin Orbit Coupling


For every inequivalent position in case.struct for which you want to  
add a RLO, you have to specifiy a line in case.inso, indeed. Even if  
these inequivalent positions are occupied by the same element. The  
first number of that line is the sequence number of that position in  
case.struct (i.e. you can easily omit the lighter atoms).

There are a few limitations when using RLO's. See  
http://www.wien2k.at/reg_user/limitations/

Stefaan


Citeren "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>:

> Dear Stefaan,
>
> Thanks for sending the reference of Prof.Blaha's marvelous paper. I have
one
> final clarification to seek on spin orbit coupling.
>
> As suggested, I have gone through the mailing list as well as the users
> guide but could not get the solution. I did not find any discussion on
this
> issue as well.
>
> The problem is as follows:
>
> In case of fcc Th, we have only one atomic position.
>
> If we have AB2 system, where B's are nonequivalent (and are not light
> elements!!!), then The structure file and during the initialization, it is
> seen there are 3 atoms in the cell.
>
> If we want to do a spin orbit calculation, then case.inso should be
changed
> as
>
>
>
> 3
>
> 1 -2.07 0.005
>
> 2 -1.38 0.005
>
> 3 -1.38 0.005
>
> 2 and 3 corresponds to B which are nonequivalent Am I right Stefaan?
>
>
>
> In case of very complicated structures such as alpha-U, then do we have to
> repeat the 6th line of the case.inso for the same atom (that is U) "n"
> number of times (n non-equivalent positions)  or mentioning it only once
> will do.
>
> I understand for different atoms but I have this doubt for a single atom
> which have more than one equivalent positions.
>
> Could you please clarify?
>
>
>
> Suddhasattwa
>
>
>
>
>
>



-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 ZWIJNAARDE
Belgium

http://molmod.Ugent.be
email: Stefaan.Cottenier /at/ UGent.be

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