[Pw_forum] EFG and NMR

[Josef W. Zwanziger]

Dear Colleagues,

I am very excited about the current version of PWSCF/Espresso as it
explicitly includes EFG calculations for NMR. I am currently using this code
for a variety of things and it is performing great. I notice in a
"change-log" file from 2004 there is mention of an experimental version of
chemical shift calculations using the GIPAW formalism. Can one of the
developers update me (and the group) on the status of this project?

Thanks much,

Joe Zwanziger

Josef W. Zwanziger                                 
Prof. of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Atlantic Region Magnetic Resonance Centre
Dalhousie University
Halifax, NS B3H 4J3 
Canada

tel: 902.494.1960     net: jzwanzig at dal.ca
fax: 902.494.1867     web: http://jwz.chem.dal.ca