Regarding POMASS value in POTCAR file of Radon element

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seba_varghese
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Regarding POMASS value in POTCAR file of Radon element

#1 Post by seba_varghese » Wed Oct 27, 2021 6:51 am

Hai VASP users,

I am trying to do simulations with Radon element. The atomic weight of Radon is 222, the mass of the lonest-lived isotope (from Encyclopedia Britannica). But the POMASS value read from the PAW_PBE POTCAR is 22.017, instead of 222. I checked the POTCAR file for the atomic weight, as I visualized the simulated system in VESTA the size of the Radon atom was found to be small (I expected a big atom). Is the POMASS value (22.017) available in the POTCAR file of Radon is correct?
Can anyone give your comments to clarify my doubt.

Thanks in advance,
Seba

martin.schlipf
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Re: Regarding POMASS value in POTCAR file of Radon element

#2 Post by martin.schlipf » Wed Oct 27, 2021 9:15 pm

Thanks for reporting this to us, this seems like a typo where one 2 went missing. It seems consistent, so it is likely in the pseudopotential generation program. If you don't study dynamics (MD, phonon) this will not impact your results, otherwise please change the mass in the POTCAR file.

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