The ABINIT Users Mailing List ( CLOSED )

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

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