<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Dear Josef,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>many thanks for your interest in and kind words for our work.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>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.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Once again,</DIV><DIV>many thanks for your consideration and patience.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>Stefano Baroni</DIV><DIV><BR><DIV><DIV>On Nov 17, 2006, at 2:25 PM, Josef Zwanziger wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Dear Colleagues and especially Davide Ceresoli,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">First, thanks for the suggestions about CPMD, I had in fact checked into</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">that and had found as Davide points out too that it is implemented in a</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">way that effectively restricts it to light atoms, which is not the area</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">of the periodic table I'm working in.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">More importantly, I'm concerned from Davide's reply that he or any of</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">the developers might think that I as a user do not appreciate their</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">contributions and the fact that it's not a commercial venture and they</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">have many other pressing issues. The fact is that I think pwscf is a</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">wonderful tool, beautifully executed and supported, and I am extremely</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">grateful for their efforts. I only wrote because, as a heavy NMR user,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">this new feature will be especially important for me and my colleagues</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">in the community, and when I saw in the anonymous CVS download that it</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">no longer appeared, I became concerned that the project had been closed.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">I am very happy to hear that it is going forward and look forward to</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">using it.<SPAN class="Apple-converted-space"> </SPAN></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Davide also points out that everyone can help in this project, and I</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">assume that includes me, so Davide, if you want to suggest specific</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">places I could help, we can discuss what I can do.</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">all the best, and thanks again to the developers for this project,</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Joe</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">--<SPAN class="Apple-converted-space"> </SPAN></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Josef W. Zwanziger</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Prof. of Chemistry and Canada Research Chair in NMR Studies of Materials</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Director, Atlantic Region Magnetic Resonance Centre</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Dept. of Chemistry</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Dalhousie University</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Halifax, NS B3H 4J3 Canada</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><BR></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">tel: 902.494.1960</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">fax: 902.494.1867</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">email: <A href="mailto:jzwanzig@dal.ca">jzwanzig@dal.ca</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">web: <A href="http://jwz.chem.dal.ca">http://jwz.chem.dal.ca</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pw_forum mailing list</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</A></DIV> </BLOCKQUOTE></DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">---</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">&</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; ; font-size: 12px; "><BR style="; font-size: 12px; "></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</SPAN></SPAN></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; ">Why? See:</SPAN></SPAN></SPAN></FONT><FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;"><SPAN class="Apple-style-span" style="font-size: 12px; "><SPAN class="Apple-style-span" style="font-size: 12px; "> </SPAN></SPAN></SPAN></FONT><A href="http://www.gnu.org/philosophy/no-word-attachments.html"><FONT class="Apple-style-span" color="#0023E9" size="3"><SPAN class="Apple-style-span" style="font-size: 12px;; color: rgb(0, 35, 233); -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="color: rgb(0, 35, 233); font-size: 12px; -khtml-text-decorations-in-effect: underline; ">http://www.gnu.org/philosophy/no-word-attachments.html</SPAN></SPAN></SPAN></FONT></A></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN> </DIV><BR></DIV></BODY></HTML>