[Pw_forum] GIPAW and updates?
gregor.mali at ki.si
Wed Dec 8 12:31:43 CET 2010
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.
National Institute of Chemistry
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