Dear QE/GIPAW developers, during the CECAM Tutorial 'Computational spectroscopy using Quantum Espresso and related codes' in July 2010 in Trieste it was mentioned that the GIPAW module of QE will be updated/rewritten. I wonder if a new version of this modul is perhaps already available?
I am particularly interested in the 'incorporation' of core-relaxation for calculation of hyperfine couplings and in the possibility of using different (PAW, US) pseudopotentials with the GIPAW code. I also wonder if it is (will be) possible to use pseudopotentials without the 'GIPAW reconstruction part' for atoms for which we are not interested in NMR or EPR parameters. In the current version of GIPAW module, pseudopotentials files of all the atomic species have to include the GIPAW reconstruction part, otherwise the calculation stops with error. Since only a limited set of 'GIPAW pseudopotentials' is available, it would be very welcome if other PPs could be used at least for those species for which we are not seeking NMR/EPR data. Thank you very much. Gregor Gregor Mali National Institute of Chemistry Ljubljana, Slovenia
