[Wannier] pseudopotential

[Jonathan Yates]

On 1 Aug 2009, at 10:30, zahra torbatian wrote:

> Dear all,
>
> We would want to calculate a quantity for Iron . In our study we  
> need its norm - conserving pseudopotentials (PBE) which include spin  
> - orbit effects but unfortunatly we couldn't find that . We would  
> appreciate if somebody send it to us.

Zahra,

  As you don't tell us what you need to the pseudopotential for, it is  
hard to give a good answer. However, making a guess, I'd say that  
you're trying to reproduce some of the work we did in the last few  
years in connection with wannier functions / interpolation for bcc  
iron. In this case you can find the corresponding pseudopotential in  
the wannier90 v1.1 distribution as ./pseudo/Fe.jry.pbe.UPF - this is  
used in connection with example09.

[note that example09 is an scalar-relativistic calculation on bcc  
iron. However, the pseudopotential does include the spin-orbit  
splitting - if pwscf is set to do a calculation without spin-orbit,  
and one of the pseudopotentials includes spin-orbit, then pwscf will  
simply take the appropriate j-average]

Please note that this is not a well tested pseudopotential. It was  
created specifically to reproduce the all-electron (LAPW)  
bandstructure of bcc iron. The fermi surface has some fine features  
which required a very hard pseudopotential to reproduce (specifically  
the cut-off radius for the d channel is very small) - so it needs a  
large planewave cut-off. I have no idea how transferable this  
pseudopotential is. As an example: this pseudopotential puts the 3s  
and 3p states in the core but for accurate results on organic iron  
complexes you may well need these states as valence.

Yours
  Jonathan





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