[Pw_forum] Status of NMR again
baroni at sissa.it
Fri Nov 17 17:01:15 CET 2006
many thanks for your interest in and kind words for our work.
I just made a handful of telephone calls and I have been told that
NMR functionalities are very close to be available in the Quantum
Espresso distribution. There seems to be a nasty bug which is still
escaping a close hunt, but I am confident that in a few weeks a first
release of "pwnmr" (or whatever ...) should be available.
many thanks for your consideration and patience.
On Nov 17, 2006, at 2:25 PM, Josef Zwanziger wrote:
> Dear Colleagues and especially Davide Ceresoli,
> First, thanks for the suggestions about CPMD, I had in fact checked
> that and had found as Davide points out too that it is implemented
> in a
> way that effectively restricts it to light atoms, which is not the
> of the periodic table I'm working in.
> More importantly, I'm concerned from Davide's reply that he or any of
> the developers might think that I as a user do not appreciate their
> contributions and the fact that it's not a commercial venture and they
> have many other pressing issues. The fact is that I think pwscf is a
> wonderful tool, beautifully executed and supported, and I am extremely
> grateful for their efforts. I only wrote because, as a heavy NMR user,
> this new feature will be especially important for me and my colleagues
> in the community, and when I saw in the anonymous CVS download that it
> no longer appeared, I became concerned that the project had been
> I am very happy to hear that it is going forward and look forward to
> using it.
> Davide also points out that everyone can help in this project, and I
> assume that includes me, so Davide, if you want to suggest specific
> places I could help, we can discuss what I can do.
> all the best, and thanks again to the developers for this project,
> Josef W. Zwanziger
> Prof. of Chemistry and Canada Research Chair in NMR Studies of
> Director, Atlantic Region Magnetic Resonance Centre
> Dept. of Chemistry
> Dalhousie University
> Halifax, NS B3H 4J3 Canada
> tel: 902.494.1960
> fax: 902.494.1867
> email: jzwanzig at dal.ca
> web: http://jwz.chem.dal.ca
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
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