[Q-e-developers] Is it a bug?

[Paolo Giannozzi]

Áõ»ªÖÒ wrote:


>     I did a test calculation on a system, say an molecule is adsorbed on 
> a surface. I just want to calculate the vibrational frequencies of the 
> molecule.

you cannot

>  I set "nat_todo" in the input file of ph.x, and set the list 
> of indices of atoms of the molecule. But in the result file there is not 
> phonons.   I don't know what's wrong with it

there is nothing wrong: this is the expected behavior. The code
calculates and print just part of the dynamical matrix

P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy