[QE-users] LDA normconserving pseudopoential Cu

[Nicola Marzari]

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