On Wed, 2010-03-10 at 17:49 +0100, Paolo Giannozzi wrote: > 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) >
In the phonon code the masses are as follows: masses in input of ph.x are always used. If no mass is given to ph.x and the mass in pw.x is not zero this mass is used. If both the mass in the input of pw.x and of ph.x are zero (or not given) the phonon uses its internally coded masses that are decided using the name of the element. HTH Andrea > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34151 Trieste (Italy) e-mail: dalcorso at sissa.it
