The ABINIT Users Mailing List ( CLOSED )

[JOLLET Francois <francois.jollet@cea.fr>]

Petr a écrit :
> Dear Abinit users,
>
> I am not much familliar with PAW pseudopotentials because they are new but I
> tried to download PAW pseudopotentials for carbon and I have seen two type of
> GGA pseudopotentials. First one with the name C-GGA-hard.paw a the the second
> C-GGA-uspp.paw. What is the difference between these pseudopotentials? Thanks
> for the answers. 
>
> Best regards
>
> Peter Sestak
> Brno University of Technology
>   
Dear Petr,

C-GGA-hard: the cutoff radius is 1.11 au
C-GGA-uspp: the cutoff radius is 1.55 au

The largest is the cutoff radius, the shortest is the number of plane 
wave need to converge a calculation, and so the smallest is the energy 
cutoff.
That is why the pseudopotential with rc=1.11 au is called "hard". You 
must chose the one that suits better to the physical property you want 
to calculate.

Best regards

François Jollet