GaN phonon (Phonons in Wurtzite structure )

t.marinheiro · Post by **t.marinheiro** » Tue May 21, 2019 1:11 pm

HI,
I am having a bit of difficulty analysing the data I obtain from a phonon calculation on Wurtzite GaN

gamma_phon.in: (2.92 KiB) Downloaded 246 times

. When I look at the output file of the full phonon calculation the phonon frequencies (for gamma=0 )

gamma_phon_3t.out: (220.36 KiB) Downloaded 194 times

do not match the published values. When I look at the results with nonanalytic behaviour in different directions (i.e. {0 0 1} and {0 1 0}) I do get values which are similar to the published ones if I use frequencies from both {0 0 1} and {0 1 0} nonanalytic calculation. However when I run a anadbb calculation

anadbb.in: (734 Bytes) Downloaded 205 times

I get something which looks nothing like what it should. What should I do when I am performing a phonon calculation on a wurtzite structure, with nonanalicity?

All the best,
Tiago

ebousquet · Post by **ebousquet** » Thu Jun 06, 2019 9:47 am

Dear Tiago,
You are using the HGH pseudopotentials, while there are much more recent pseudos that have been optimized through the pseudodojo project, I would advise to use these ones:
http://www.pseudo-dojo.org
Best wishes,
Eric

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GaN phonon (Phonons in Wurtzite structure )

GaN phonon (Phonons in Wurtzite structure )

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