Related to this, we found a number of ghosts in the SG15, liaised with
Francois, and that led to a number of updates in SG15.1 . Those are
clearly visible in the band structure plots and matrix errors on the
SSSP page.
E.g. compare SG15 and SG15.1:
https://www.materialscloud.org/discover/sssp/plot/precision/S
nicola
On 01/10/2020 10:48, Christoph Wolf wrote:
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
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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