Hi All,
Following the original thread:
https://lists.quantum-espresso.org/pipermail/users/2020-September/045902.html
I've confirmed that oncvpsp version 3.1.1, indeed creates a ghost state, I've
created an issue here: https://github.com/oncvpsp/oncvpsp/issues/4
Hopefully someone replies there
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:
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
On Wed, Sep 30, 2020 at 2:30 PM mkondrin wrote:
May be "ONCV potentials" link in the QE site
> (https://www.quantum-espresso.org/pseudopotentials) should be upgraded?
>
the previous link was selected because it provided PP files with
pseudo-atomic orbitals. The last point of the README of
On 29.09.2020 15:41, Lorenzo Paulatto wrote:
Many thanks again, Lorenzo. I believe I have downloaded ONCV
pseudopotentials from the link in the official QE site
(https://github.com/pipidog/ONCVPSP). It might be outdated, at least
psedopotential files in it have no version number.
> The
Many thanks again, Lorenzo. I believe I have downloaded ONCV
pseudopotentials from the link in the official QE site
(https://github.com/pipidog/ONCVPSP). It might be outdated, at least
psedopotential files in it have no version number.
> The latest version of
> SG15 pseudopotentials can be
Dear MV,
you can find the tests for the SG15 pseudos on the SSSP pseudopotentials
page - I checked the Fe, and it doesn't have any ghosts, at least in the
elemental bulk form.
nicola
On 29/09/2020 12:59, mkondrin wrote:
On 29.09.2020 14:15, Lorenzo Paulatto
On 29.09.2020 14:15, Lorenzo Paulatto wrote:
Thank you for your exhaustive and enlightening comment. I would
rather stick to the abinit version of ONCV pseudopotentials. I really
don't know which version I am using (at least I haven't managed to
find the version number in the ONCVPSP folders).
*-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
P.S. the "***" mean that there is an eigenvalue more negative than
-999 eV, it is the ghost state which manages to make itself orthogonal
to the repulsive non-local projectors, to snuggle in the attractive
local
*-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
That is quite obviously a sign of a ghost state of the pseudopotential.
I found a similar one in the sg16-ONCV pseudo of Mn some time ago.
However, the problem was only present with pseudos v 1.1 or 1.2 of the
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