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
