[Pw_forum] Status of NMR again

Stefano Baroni baroni at sissa.it
Fri Nov 17 17:01:15 CET 2006

Dear Josef,

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.

Once again,
many thanks for your consideration and patience.

Stefano Baroni

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  
> into
> 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  
> area
> 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  
> closed.
> 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,
> Joe
> -- 
> Josef W. Zwanziger
> Prof. of Chemistry and Canada Research Chair in NMR Studies of  
> Materials
> 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
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> Pw_forum at pwscf.org
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html

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