ABINIT Discussion Forums

Hi everyone...
is it allow to use HGH psudopotential with GGA Method??
thanks

Nawzad A.

Hello,

You have only a few elements for which HGH pseudopotentials are available for GGA on the abinit website (hydrogen, carbon and oxygen) and to be consistent, you should always use pseudopotentials made with the same exchange correlation i.e. do not use an HGH pseudo LDA with ixc 11 for example and reverse.

David

No no, it's much better than this - the whole GGA periodic table was generated by Matthias Krack:

http://cvs.berlios.de/cgi-bin/viewvc.cg ... er/abinit/

these pseudopotentials use the gth/hgh form, and most have an abinit-compatible version.

Matthieu

david.waroquiers wrote:Hello,

You have only a few elements for which HGH pseudopotentials are available for GGA on the abinit website (hydrogen, carbon and oxygen) and to be consistent, you should always use pseudopotentials made with the same exchange correlation i.e. do not use an HGH pseudo LDA with ixc 11 for example and reverse.

David

Hi...
thats what i wanted to know (HGH with ixc 11) because when i do that it works well and gives good results ...
I have another question please.. why pspnc ( Troullier-Martins ) pseudo. doest not gives good results?.. for example when i want calculate band gap energy for ZnS using pspnc pseudo.
thank u

mverstra wrote:No no, it's much better than this - the whole GGA periodic table was generated by Matthias Krack:

http://cvs.berlios.de/cgi-bin/viewvc.cg ... er/abinit/

these pseudopotentials use the gth/hgh form, and most have an abinit-compatible version.

Matthieu

I already used these pseudo. but it doesn't work I don't know why?!!
Thank you very much

need to be more precise...

mverstra wrote:need to be more precise...

I mean the link what you gave me contains pseudopotential file with pspcode equal to 10 but in abinit should be between 1 to 8

Nawzad A.