Phonon band structure

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karthik_hj · #1 Post by **karthik_hj** » Fri Oct 14, 2022 9:37 am

I was trying to plot the phonon dispersion (DFPT methpod) for a single 1D chain of Carbon atoms (2 atoms per unit cell) and I found something different.

Different values of k vector are giving the same frequency value (See attached file named 'gnu'). So the dispersion curve looks like a straight line parallel to k axis (See attached file named 'phonon_dispersion'). Is there anything wrong with my INPUT files? Please find attached the files. (run.sh is the script used to run the calculation)

#2 Post by **fabien_tran1** » Fri Oct 21, 2022 1:31 pm

Explanations are provided here:
Phonons_from_density-functional-perturbation_theory
Computing_the_phonon_dispersion
You need LPHON_DISPERSION and QPOINTS.

karthik_hj · #3 Post by **karthik_hj** » Sat Oct 22, 2022 4:39 am

I tried that also. But still I am getting straight lines in the dispersion curve

#4 Post by **fabien_tran1** » Sat Oct 22, 2022 9:15 am

Can you upload all files (.zip) of this calculation?

karthik_hj · #5 Post by **karthik_hj** » Sat Oct 22, 2022 9:34 am

'gnu' is the output file which contains the phonon frequencies and 'phonon' is the plot made using that. 'run.sh' is the script used to do DFPT calculation

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Phonon band structure

Phonon band structure

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