[QE-users] Problems with Fe ONCV pseudopotential

[Nicola Marzari]

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