[QE-users] about making two core hole pseudopotentials

Ishiyama,Takahisa_石山 貴久 takahisa.ishiyama at jp.yazaki.com
Tue Oct 31 07:47:05 CET 2023


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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