[Wien] Clarification on 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  

 

 

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