Hello,
Siesta is able to calculate the so called force constants matrix,
where from all vibration modes of the lattice can be obtained
(using e.g. the Vibra utility). Any wave travelling the crystal
will be a linear combination of those modes.
Have a look at any textbook on solid state physics (
Dear all,
The phonon frequency can be calculated by siesta.
what I want to know is the difference between the phonon frequency and
vibration frequency?
And siesta seems can not calculated vibration frequency of the adsorbed
molecular on the surface?
I am going to write a program to calculate it?
H
