The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Marc Torent,

thank you for your reply. Due to some other reasons, I want to and have 
to use norm-conserving PP (using Opium package, optimized RRKJ type) 
rather than PAW. I want to know how to control the parameters in Opium 
code so as to produce the lattice constant and bulk modulus close to 
FP-LAPW.

Best regards,
Chol-Jun

TORRENT Marc wrote:
> 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

--
Chol-Jun Yu
Computational Materials Engineering (CME)
Center for Computational Engineering Science (CCES)
Institute of Mineral Engineering (GHI)
RWTH Aachen University
Mauerstr. 5, D52064 Aachen

email: yucj@ghi.rwth-aachen.de
phone: 49-0241-80-94989