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

[Ghosh SUDDHASATTWA]

Thanks for the good clues, Stefaan. 
I 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
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
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
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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