[Wien] Change in case.inso file for spin orbit coupling

[Ghosh SUDDHASATTWA]

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  

-----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
Sent: Friday, January 15, 2010 5:16 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Change in case.inso file for spin orbit coupling


1) a first clue you find in the usersguide (Sec. 7.4.3, description of 
lines 5 and 6)

2) if more explanation is needed, you might google the mailing list 
archive for "relativistic local orbital" (many hits)

3) and in the collection of papers at www.wien2k.at/papers/index.html 
you can search for p1/2, which will give you this paper where the 
underlying physics is explained:

Electronic structure of fcc Th - spin orbit calculations with 6p1/2 
local orbital extension
J.Kunes, P.Novak, R.Schmid, P.Blaha and K.Schwarz, Phys.Rev. B 64, 
153102 (2001)

Stefaan


Ghosh SUDDHASATTWA wrote:
> Dear Wien2k users,
> 
> The incorporation of spin orbit coupling is carried out by changing 
> suitably the case.inso file.
> 
> There are two lines in the inso file for which I wish to seek 
> clarification.
> 
> First there is NX
> 
> Then
> 
> NX1 -4.97 0.0005 atom number, e-lo, de(case.in1), repeat NX times
> 
> What is the meaning of "repeat NX times"
> 
>  
> 
> Then does it mean that if suppose we have AB
> 
> Then we have to change the line as
> 
> 1 -2.07 (from case.in1)  0.0005 atom number, e-lo, de(case.in1), repeat 
> NX times
> 
> 2 -1.38 (from case.in1) 0.0005 atom number, e-lo, de(case.in1), repeat 
> NX times
> 
> NX will be 2 in the previous line.
> 
> For atom A as 1 and B as 2 from struct file.
> 
>  
> 
> In case we have only A with 3 different non-equivalent positions
> 
>  
> 
> Then it will be changed as
> 
> 1 -2.07 (from case.in1)  0.0005 atom number, e-lo, de(case.in1), repeat 
> NX times
> 
> Only.
> 
>  
> 
>  
> 
> Am I right?
> 
>  
> 
> Suddhasattwa
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 
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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