The ABINIT Users Mailing List ( CLOSED )

["Josef W. Zwanziger" <jzwanzig@dal.ca>]

Dear Peter, 
The EFG code will be released shortly. In the meantime, tutorials 1-4 will
be important for you to get a feel for the code in general, if you haven't
done them already. Running the EFG calculation is almost the same as running
a converged ground state calculation, except you have to use PAW data not
pseudopotentials. I'm happy to help you get started if necessary.

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@dal.ca
fax: 902.494.1867     web: http://jwz.chem.dal.ca


-----Original Message-----
From: jzhu32@uwo.ca [mailto:jzhu32@uwo.ca] 
Sent: June 1, 2007 10:57 PM
To: forum@abinit.org
Subject: [abinit-forum] EFG calculation using abinit


Dear abinit user,

I am trying to calculation the electric field gradient (EFG) of certain
atom, eg. Zr, in some metal phosphates. Does anyone have any experience? If
so, could you please teach me how to set the input file and where to find
the calculated EFG in the output file? Thank you very much. 

Peter