The ABINIT Users Mailing List ( CLOSED )

[runggeri@tcd.ie]

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.

Can I find pspcod=5 ( called MT "Phoney") j-dependent pseudopotentials on the 
web page, or is there a program to generate them? What is a "Phoney" 
pseudopotential?

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)?

Thanks for any help,

Ivan

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Ivan Rungger,

Department of Physics,    
Trinity College Dublin,  
Dublin 2, IRELAND         
email: runggeri@tcd.ie
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