The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Dear Prof. Zwanziger,

Looking at the ongoing projects for the development of Abinit 4.5, it does
not seem to be anything for NMR.

I know personally Mauri and Pickard and they put a lot of work to implement
the NMR feature in CASTEP. If I recall the rules for CASTEP, if you
collaborate with a UK academic, you can have access to the code.

As for the Teter pseudopotentials, their particularity seems that they
include semi-core states. You could try to generate the ones you need with
the FHI or OPIUM codes including semi-core states as valence. Actually, if
it is boron you are interested in, you most probably do not need the 1s
state and so a TM pseudo should do the job. Even though, it has not been
generated with the same exchange-correlation functional (e.g. Teter ixc=3,
TM ixc=1), they both fit to the Ceperley-Alder data so they should not be
that different.

Michel

-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur adjoint                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
***************************************************************



Le 31/10/04 08:23, « jzwanzig@dal.ca » <jzwanzig@dal.ca> a écrit :

> 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