The ABINIT Users Mailing List ( CLOSED )

[bernard amadon <bernard.amadon@cea.fr>]

 Dear P.

  You can find an example file in tests v5/08. Upawu and jpawu are in 
hartree if the energy unit is not supplied.
  A paper describing some aspects of the implementation will be 
available soon.

Best regards
Bernard Amadon

PGanesh a écrit :
> Has anyone done LDA+U calculations using PAW in Abinit? If so I would 
> like to get hold of a sample input file or reference to a possible 
> publication of such a calculation using Abinit.  Presently I am 
> getting PbCrO3 to be metallic even at large values of "U" (supposed to 
> be insulator).
> Also, I am assuming that the units of "lpawu" and "jpawu" are in 
> Hartrees.  Please correct me if I am wrong.
>
>
> Thanks,
>
> -P. Ganesh