Hi Marcos,
Thanks for your reply. I add the 4s into the valence as semicore--maybe
this is not correct. however the lattice constant is 3.8358 with an error <1%
comparing with the exp value, in fact, i am confused how to decide the valence
electron configuration. Do you mind sending your pesudopential of Rh to me for
comparse? your help is appreciated!
regards
H.F Wang
Marcos Verissimo Alves <[EMAIL PROTECTED]> 写道：
Hi Wang,
Your input seems a bit strange to me, but I could be wrong, of course. The
electronic config of Rh is
[Ar]{3d10 4s2 4p6} 4d8 5s1 ,
where I have inserted the possible semicore states in braces. Looking at
the webelements site, the energy diagram for the orbitals would be such
that 4p6 would be worth putting into valence as semicore. In your input
file I do not see the 5s1 orbital. Maybe, instead of
4 0 2.00 0.00
you should insert
5 0 1.00 0.00
Does your pseudopotential give good results for bulk Rh (bulk modulus,
lattice parameter, band structure...)? Also, check for BSSE corrections
when calculating chemisorption energies.
Cheers,
Marcos
> hello colleagues:
>
> using the pseudopential generated by meself, i did calculation on
> oxygen adsorption on Rh(111), but i found the chemisorption energy is
> much lower than that reported in the literature. i added the semicore
> into the pseudopential, the Rh-semi.inp is as follows:
> pg Rhodium
> tm2 0.00
> n=Rh c=car
> 0.0 0.0 0.0 0.0 0.0 0.0
> 7 5
> 4 0 2.00 0.00
> 4 1 6.00 0.00
> 4 2 8.00 0.00
> 4 3 0.00 0.00
> 2.08 2.08 2.30 2.57 0.0 0.0
> now i want to know how to correct the drawback, could everyone provide
> me your input parameter for the pseudopential of Rh to make a benchmark?
> The one without semicore added is also appreciated.
> Thanks in advance!
>
> H.F. Wang
>
>
> ---------------------------------
> Mp3疯狂搜-新歌热歌高速下
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
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I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
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Mp3疯狂搜-新歌热歌高速下
