[QE-users] about making two core hole pseudopotentials

[Lorenzo Paulatto]

DearTakahisa,

This file cannot generate the output you claim, there is a syntax error 
that would kick in much sooner.

lpaw=.fales.,

Anyway, the best way to understand a pseudopotential is to plot the 
wavefunctions (all-electron, norm-conserving, ultrasoft) and see where 
you are cutting. If it is too close to a node, disaster will often ensue.

kind regards

On 31/10/2023 07:47, Ishiyama,Takahisa_石山 貴久 wrote:
>
> Dear all,
>
> I’m trying to produce the pseudopotential with two core hole using ld1.x.
>
> But error occurs and stops.
>
> Input and output are attached.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      task #         0
>
>      from compute_phius : error #         1
>
>      problems with find_qi
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> What is wrong in making the pseudopotential ?
>
> Thank you,
>
> Takahisa Ishiyama
>
>
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-- 
Dr. Lorenzo Paulatto
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