ABINIT Discussion Forums

Hello all
Does anyone know if virtual crystal approximation is applicable for phonon calculations?
I relaxed my system with virtual pseudopotentials and when tried to run phonon calculations noticed that
it leaves a message indicating that does not know the pseudopotentials. What seems to be the problem?
Regards,Payam

Dear Payam,

You mean : the alchemical mixing of pseudopotentials ?
If so, yes, it should work for phonons ...

Best,
X

Hi, it works for sure with phonons, see for example my paper Phys. Rev. B 76, 052102 (2007) [4 pages]
Phonon dispersion and Grüneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion

good luck,
Joe