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Phonon band structure

Posted: Fri Oct 14, 2022 9:37 am
by karthik_hj
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)

Re: Phonon band structure

Posted: Fri Oct 21, 2022 1:31 pm
by fabien_tran1

Re: Phonon band structure

Posted: Sat Oct 22, 2022 4:39 am
by karthik_hj
I tried that also. But still I am getting straight lines in the dispersion curve

Re: Phonon band structure

Posted: Sat Oct 22, 2022 9:15 am
by fabien_tran1
Can you upload all files (.zip) of this calculation?

Re: Phonon band structure

Posted: Sat Oct 22, 2022 9:34 am
by karthik_hj
'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