1. When I do phonon calculation of isolated CO molecule with q points
sampling automatically 2x2x2, I find large negative frequency emerges in
DOS.
Hello Yike,
if it is an isolated molecule, only the phonons at Gamma make sense :
there is no point in doing a 2x2x2 grid. If the negative frequencies are
not at Gamma, there is nothing to worry about.
cheers
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
