[Wannier] pseudopotential

Jonathan Yates jonathan.yates at materials.ox.ac.uk
Sun Aug 2 19:22:13 CEST 2009

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.


  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.


Department of Materials, University of Oxford, Parks Road, Oxford, OX1  
tel: +44 (0)1865 283225                http://users.ox.ac.uk/~oums0549/

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