Dear QE users, first of all I apologize if my is a dumb question, and I suspect it's impossible... Anyway, here it is:
as chemist I'm looking for a selected vibrational frequency associated to a stretching of a particular bond in a crystal. Since among all vibrations in the crystal I'm interested only in one (the bond stretching, and eventually anything else associated with the motion of a selected atom), is there any way in QE to compute only this mode without the need to compute everything? Second question: what is the most immediate way (program or tool) to assign and find from the output the correct frequency of my vibration? Do I have to perform all the complete DOS phonons? Thank you, Carlo -- ------------------------------------------------------------ Prof. Carlo Nervi carlo.nervi at unito.it Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/