Hello, In the GIPAW example for quartz, the nuclear quadrupole moment of 17^O is written as: Q_efg(2)= +2.55 (also in the qe-forge CVS Repository). According to P. Pyykko: Mol. Phys. 106 (2008) 1965-1974, it should be: Q_efg(2)= -2.56.
This new and revised "Year-2008 Nuclear Quadrupole Moments" table by Prof. Pekka Pyykko is also available at: http://www.chem.helsinki.fi/~pyykko/Q2008.pdf The same value is on the WebElements: http://www.webelements.com/oxygen/nmr.html Best regards, Goranka --- Goranka Bilalbegovic, Department of Physics, Faculty of Science, University of Zagreb, Croatia -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090606/78bcb042/attachment.htm