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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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