The ABINIT Users Mailing List ( CLOSED )

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

michel.cote@umontreal.ca wrote:
> Dear all,
>
> I am trying to generate pseudopotentials with multiple projectors for a given 
> angular channel. I
> believe that Abinit can work with such pseudopotentials(?) but I do not know 
> how to generate them.
> Can it be done with the FHI code?

Dear Michel,

Yes, ABINIT can work with multiple projectors for a given
angular channel. The HGH pseudopotentials have usually more
than one projectors, while the Teter pseudopotentials also
have more than one. However, the FHI code is not
able to generate more than one.

About the associated datastructures in ABINIT, please have
a look at ~ABINIT/Src_defs.f/defs_psp.f
- when reading a psp file, a "pspheader" data structure
 is created, that store many information, including
 nproj(0:3), the number of projectors for l=0 to 3
- the actual data are stored in a "pseudopotential"
 dtat structure. For usual pseudopotentials
 (there is a different when treating PAW), the value
 of lnmax will be the total number of projectors over
 different angular momenta channels.

Best regards,
Xavier