[QE-users] Problems with Fe ONCV pseudopotential

[Christoph Wolf]

There is a "known problem" (known at least to Don Hamann, the creator of
the ONCV), I will paste part of a conversation I had with him a few years
ago pertaining to the same problem:

" The Fe SG15 input data must have been on the "hairy edge" of ghost behavior.
A small change of the local potential in the input should make it go away
with the corrected 3.3.1, although I have not tested this yet.  It is
unfortunate that some other SG15 input may have the same issue, and I'm
confident that such a small local-potential change should not effect the
quality of the psp, but the whole set apparently needs review.  Deep
ghost detection
was an innovation with 3.3.0, although the SG15 automated input data
refinement using real solid-state calculations would certainly have
rejected data that produced ghosts  with 2.2.1 "

HTH!
Chris

-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201001/016d58a9/attachment.html>