[Solved] find inequivalent k-points for phonon calculation?

ljludwig · Post by **ljludwig** » Fri Jul 13, 2012 7:37 pm

Hello Users/Developers:

In order to calculation phonon dispersion, I may need to find all the inequivalent k-points as the qpt to obtain dynamical matrices, and then obtain the dispersion by anaddb. I obtained the k-points by calculating ground state and use the "kpt" output. However, when merging it, they are merged into one block! which means they are equivalent! Am I doing something wrong? Can anyone tell me that how to get the inequivalent q points? Many thanks,

ilukacevic · Post by **ilukacevic** » Sun Jul 15, 2012 9:14 am

Hi!

Please, read the rf tutorial carefully:

http://www.abinit.org/documentation/hel ... rf2.html#1

Igor L.

ljludwig · Post by **ljludwig** » Mon Jul 16, 2012 4:07 pm

Many thanks, Igor.

I hardly believe I forgot to add

nqpt=1 to the phonon calculation input file....

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[Solved] find inequivalent k-points for phonon calculation?

[Solved] find inequivalent k-points for phonon calculation?

Re: How to find inequivalent k-points for phonon calculation

Re: [Solved] find inequivalent k-points for phonon calculati