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I am trying to use SCAN to calculate hybrid perovskite which contains H atom. In VASP wiki, I found that kinetic energy-density mkinetic energy-density pseudized and kinetic energy density (partial) should be included in POTCAR. However, I found that for hydrogen, POTCAR of H_GW, H_h, H_GW_new and H_h_GW only have kinetic energy-density.

My question is: which POTCAR of H should be used for SCAN calculation?

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I think the differnece between kinetic energy-density and mkinetic energy-density pseudized lies in the fact that the former indicates the representation of the kinetic energy density for the all-electron part of the pseudopotential, while the pseudized kinetic energy density represents the kinetic energy density associated with the pseudopotential and is used to describe the behavior of the valence electrons.

Since hydrogen has only one electron in its 1s orbital, which is considered a valence electron, there is no need for a separate pseudopotential approximation. Therefore, the kinetic energy-density in the POTCAR file for hydrogen represents the kinetic energy of the valence electron without the need for a pseudized representation. Thus, I think you don't need to worry about 'mkinetic energy-density pseudized' in this case.

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