On Mar 10, 2010, at 17:19 , Dan Michael Olsen Hegg? wrote: > I discovered that the oxygen mass is given as 55.847 in example 13, > which is in fact the mass of iron. While this doesn't affect the > result, it > should probably be corrected :)
done, thank you > This leads me to a (perhaps stupid) question: In what type of > calculations > is the ionic mass used? MD and phonon calculations? correct (not sure about phonons, though: the phonon code also reads masses in input data) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
