Re: [QE-users] LDA normconserving pseudopoential Cu

2022-02-08 Thread Nicola Marzari via users
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:

[QE-users] LDA normconserving pseudopoential Cu

2022-02-08 Thread Johannes Meusburger - STFC UKRI via users
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