The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Likely, the best would be to ask on the opium mailing list.
The usual way to improve pseudopotentials is to play with all parameters in order to improve the reproduction of the full electron calculation they are based on. So the most obvious thing you can try is to 
1) improve your opium test configurations set to cover more exotic situations (this may avoid you trying in Abinit some wrong pseudopotentials);
2) change the valance of the ionic configuration used to generate the pseudopotential;
3) create stiffer pseudopotentials;
4) play with all other parameters as described in opium tutorials.

regards

PMA

On Feb 5, 2008 4:51 PM, Chol-Jun Yu <yucj@ghi.rwth-aachen.de> wrote:

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

-- 
Pierre-Matthieu Anglade