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
Virtual crystal approximation
Moderators: mverstra, joaocarloscabreu
Re: Virtual crystal approximation
Dear Payam,
You mean : the alchemical mixing of pseudopotentials ?
If so, yes, it should work for phonons ...
Best,
X
You mean : the alchemical mixing of pseudopotentials ?
If so, yes, it should work for phonons ...
Best,
X
Re: Virtual crystal approximation
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
Phonon dispersion and Grüneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion
good luck,
Joe
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com