The ABINIT Users Mailing List ( CLOSED )

[TORRENT Marc <marc.torrent@cea.fr>]

Dear Chol-Jun,

You could try with PAW "pseudopotentials" (you can find Rd and Pd in 
Abinit PAW tables).
PAW always gives results to be compared with (FP)LAPW...

Marc Torrent



Chol-Jun Yu a écrit :
> Dear users,
>
> I would like to ask about the pseudopotential parameter file of Rh and 
> Pd. Using the Rh3 and Pd1 GGA 
> potential,(http://lorax.chem.upenn.edu/Research/psp_gga.html#Rh3) I 
> obtained the results close to experimental values with respect to the 
> lattice constant and bulk modulus of their fcc crystals with ABINIT 
> code (Ecut=30ha, kpoints=(10,10,10), ixc=11:PBE GGA). However, the 
> results are deviated from the LAPW values (Wien2k);
>
>         lattice constant (A)  |  Bulk modulus (Gpa)
>  ----------------------------------------------------
>     |  Exp.    LAPW    PP-PW  |  Exp.  LAPW  PP-PW
>     -------------------------------------------------
> Rh3 |  3.803   3.832   3.806  |  270   260   262
> Pd1 |  3.891   3.940   3.880  |  180   174   186
>
> Is it possible to make the results of PP-PW close to LAPW rather than
> experimental values? If possible, could you provide the generating
> parameter file.
>
> Thanks a lot in advance.
> Chol-Jun