POTCAR for Xe (4d10 5s2 5p6)

[busheng_wang1]

Dear Admit and All

I was wondering that, is POTCAR for Xe (4d10 5s2 5p6) at PBE level of functional available ?

In our POTCAR-5.4.4, I only find Xe (5s2 5p6) shown as below:
PAW_PBE Xe 07Sep2000
8.00000000000000
parameters from PSCTR are:
VRHFIN =Xe: s2p6

However, there are several publications claim that POTCAR for Xe (4d10 5s2 5p6) was used, due to a more accurate treatment of xenon’s 4d orbitals is required under high compression.

1.Zarifi, Niloofar, et al. "Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure." The Journal of Physical Chemistry C 122.5 (2018): 2941-2950.
2.Miao, Mao-sheng, et al. "Anionic chemistry of noble gases: formation of Mg–NG (NG= Xe, Kr, Ar) compounds under pressure." Journal of the American Chemical Society 137.44 (2015): 14122-14128.
3.Peng, Feng, et al. "Xenon iron oxides predicted as potential Xe hosts in Earth’s lower mantle." Nature communications 11.1 (2020): 1-7.

Any information will be appreciated ;-)

Best,
Busheng

[henrique_miranda]

You are probably looking for the Xe_sv_GW pseudopotential:

Code: Select all

  PAW_PBE Xe_sv_GW 17Apr2014
   26.0000000000000
 parameters from PSCTR are:
   VRHFIN =Xe: d10s2p6

This is available for download in the VASP portal with the label:
PAW POTCAR files: PBE version 54