Concern with Ghost-State in Tungsten PAW Potentials

[armando_a_morin]

Dear VASP Developers,

I have encountered a problem with the Tungsten PAW potentials in VASP and I would like to bring it to your attention. It seems that there is a strange issue with a ghost-state that appears as a flat band parallel to the Fermi level. This issue seems to be related to how the semi-core p states are treated.

The ghost-state looks like an energy level that doesn't change much, which is not how it should behave. This flat band runs alongside the Fermi level, which suggests that there might be some inaccuracies in the calculations of the electronic structure. I noticed this problem while using VASP version 6.2.0 and the Tungsten PAW potentials (PAW_PBE: W_pv 06-Nov-2007).

I would greatly appreciate your assistance in investigating and resolving this ghost-state issue. I believe that addressing this concern will help improve the accuracy of VASP's PAW potentials and electronic structure calculations.

I am attaching the input files from one of my runs, together with its outputs.

Thank you for your attention to this matter. I am looking forward to your response and a resolution of this concern.

Yours sincerely,
Armando A. Morin

[fabien_tran1]

Hi,

It seems that you are not using the most recent PAW potential. You should use one the potentials from (the recommended) potpaw_PBE.54. Maybe this will solve the problem.