The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Ivan Rungger,

runggeri@tcd.ie wrote:
> Dear abinit users,
>
> I am trying to do a magnetic calculation for MnBi with abinit, including 
> spin-orbit coupling
> (nspden=4,nsppol=1,nspinor=2). Using the HGH pseudopotential for Mn (without 
> semi-core
> electrons)found on the abinit web page, the split between the d bands and 
> thus the magnetic moment
> is too big compared to previous calculations. So I would like to try another 
> pseudopotential.

It is an interesting problem. I am not very familiar with the coupled effect
of spin-orbit coupling and the DFT approximation for the d-band of transition 
metals.
Actually, it might be
that what you observe is not a problem of the pseudopotential. Just to be 
sure,
have you tried to reproduce the atomic splitting, and compare with the results
of an all-electron LDA code ? Are you aware of other calculations using other 
codes
(may be all-electron using WIEN ?), that would give a correct (or a bad !) 
answer ?
The pseudopotential might be problematic, but also, it might be that there is 
a
problem with the implementation in ABINIT (that is why the atomic test is 
interesting).


> Can I find pspcod=5 ( called MT "Phoney") j-dependent pseudopotentials on the web page, 

No. You can contact stephane.bernard@cea.fr in this respect.

> or is there
> a program to generate them? What is a "Phoney" pseudopotential?
A very old type of pseudopotential, generated about 10 year by M. Teter .

> The OPIUM program for pseudopotential generation can give j-dependent 
> pseudopotentials suitable for
> calculations including spin-orbit coupling. Is it possible to use these with 
> abinit (with
> spin-orbit)?

I am not sure. You should contact Andrew Rappe rappe@sas.upenn.edu .

Good continuation,
Xavier Gonze