Dear Johannes,
There are a couple of standard ones to look at - both
multiple-projectors norm conserving (ONCV) - not sure if the raman code
in qe is compatible with them.
One set is the Schlipf-Gygi:
http://www.quantum-simulation.org/potentials/sg15_oncv/
that is tested e.g. by us:
https://www.materialscloud.org/discover/sssp/
Cu seems to work quite well at 90/360 Ry cutoffs for wavefunctions and
charge density.
The ohter one is pseudo-dojo: http://www.pseudo-dojo.org, curated by
the Abinit group.
Both sets are undergoing stricter verification as part of the "common
workflows" project - but I would already be confident on using what
there is.
The other option is to calculate Raman using the electric-enthalpy
approach (see I think Umari et al in the past), and then you are not
constrained to norm-conserving pseudopotentials.
nicola
On 08/02/2022 13:17, Johannes Meusburger - STFC UKRI via users wrote:
Dear all,
I want to simulate the Raman spectrum of a Copper-oxide compound using
Quantum EPSRESSO. As far as I know, this is merely possible using
norm-conserving PP on the LDA level of theory. Therefore, I have
downloaded on the pz.0.3.1 folder from the THEOS website(THEOS
Main/Pseudopotentials (epfl.ch)
<http://theossrv1.epfl.ch/Main/Pseudopotentials>), which unfortunately
does not contain any norm-conserving pseudopotential for Cu. I also had
a look on the Quantum ESPRESSO website where I also could not find such
a pseudopotential in any of the databases. Does anyone know any sources
where I could obtain a NC PP for LDA calculations that works with
Quantum ESPRESSO?
Many thanks and all the best,
Johannes
Johannes Meusburger
ISIS Neutron and Muon Source, UK
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
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