Non-relativistic Pseudopotentials

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annagarden · #1 Post by **annagarden** » Thu Mar 21, 2013 5:16 pm

Dear all,

I would like to do some calculations comparing a relativistic and non-relativistic treatment of the metals Pt and Ir. To my knowledge, the standard pseudopotentials used in VASP (both PAW and US-PP) are relativistic. I see that it is possible to use the pseudopotential generation program to make a non-relativistic version, however this seems to be rather difficult for a novice. Does anyone have a non-relativistic pseudopotential for these two metals?

Thanks in advance,

Anna

#2 Post by **admin** » Fri Mar 22, 2013 6:33 pm

to compare relativistic to non-relativistic results, please simply do 2 self-consistent calculations, one with and one without spin-orbit coupling

annagarden · #3 Post by **annagarden** » Tue Mar 26, 2013 12:30 pm

Thank you for your answer. But, my understanding is that pseudo-poetntitals for the heavier atoms, such as Pt and Au, include relativistic effects for the inner electrons even when doing regular DFT/GGA calculations. Is that not correct? I am interested in studying the importance of those relativistic effects for the inner electrons, without including
spin-orbit coupling for the valence electrons.

Thanks,

Anna

alex · #4 Post by **alex** » Tue Mar 26, 2013 6:03 pm

Hi Anna,

you might have to pursuade Georg to create such PPs or just go all electron.

Cheers,

alex

annagarden · #5 Post by **annagarden** » Tue Apr 02, 2013 12:12 pm

Hi Alex,

I suspected that may be the case. Thanks for your reply!

Cheers,

Anna