Pseudopotential psp8 and psp6

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

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Joined: Mon Mar 29, 2021 7:04 pm

Pseudopotential psp8 and psp6

Post by stluoustc » Mon Mar 29, 2021 7:50 pm

Dear Abinit Users,

I am new to Abinit. And I am trying to use Abinit pseudopotentials (psp8 and psp6). I have questions about some of the formulations.

In this page,

In formula (2) for psp8, there is a $1/r$ factor. Is this supposed to be in the formula when loading the psedupotential to a real-space grid? If so, how do you deal with the point as $r$ approaches zero?

And for psp6, after writing the KB form as in formula (1) in the page, will there be a $1/r$ factor when loading the pseudopotential to a real-space grid?

I am a little confused as I have been reading several lecture notes online. Please help me clarify. Thank you very much.