The ABINIT Users Mailing List ( CLOSED )

[jzwanzig@dal.ca]

Dear Colleagues,

is anyone working on implementing electric field gradient tensors or chemical
shift tensors in abinit? The algorithms to do this for separable
pseudopotentials and periodic boundary conditions have been published by Mauri
and Pickard, and implemented by them in CASTEP. The approach appears to work
really well, and is having a big impact in the solid-state NMR community.
Unfortunately for those of us in the non-UK world, CASTEP is licensed to
Accelrys and sells for big $$$.  I am considering trying to do the
implementation in abinit, but want to know if anyone else is doing it. I have
to say, after only 6 months of use, while I am really sold on abinit and like
it very much, I'm not sure I know the internals nearly well enough to 
implement
something big and new like this in a very short time. On the other hand, I
really need it for my research. All comments and suggestions welcome---

p.s. while I think of it, I've found the Teter extended pseudopotentials on 
the
abinit web site to be really well suited for my work on main group oxide
materials. But some interesting atoms are lacking from the list, most
interesting to me being boron. Does anyone have a boron ps of this type they
would share with me, or a code to generate one? thanks much--

Josef W. Zwanziger                     Tel: (902) 494-1960
Professor of Chemistry and             Fax: (902) 494-1867
Canada Research Chair in NMR Studies   Net: http://jwz.chem.dal.ca
 of Materials
Department of Chemistry
Dalhousie University
Halifax, NS B3H 4J3 Canada