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Problem in phonon band structure for WSe2 monolayer
Posted: Fri Jan 19, 2024 6:03 am
by ahsan_javed
Can you kindly look at and possible reason for four curves instead of six?
Re: Problem in phonon band structure for WSe2 monolayer
Posted: Fri Jan 19, 2024 3:41 pm
by alexey.tal
Dear ahsan_javed,
One of the possible reasons that you see fewer phonon branches in the dispersion plot is that some of the branches are degenerate.
The questions related to phonopy should be submitted to phonopy developers or experts, as I am not sufficiently knowledgeable about phonopy to provide useful help here.
Re: Problem in phonon band structure for WSe2 monolayer
Posted: Sun Jan 21, 2024 5:34 am
by ahsan_javed
I am not using a supercell i.e., POSCAR is of monolayer. Can it be a possible reason for this?
Re: Problem in phonon band structure for WSe2 monolayer
Posted: Mon Jan 22, 2024 1:16 pm
by alexey.tal
Yes, it could be. You can also perform a phonon dispersion calculation for a supercell using the
finite differences method.
Re: Problem in phonon band structure for WSe2 monolayer
Posted: Mon Jan 22, 2024 2:26 pm
by ahsan_javed
Since i am using SCAN functional, so i probably cannot use this method.
Re: Problem in phonon band structure for WSe2 monolayer
Posted: Mon Jan 22, 2024 2:33 pm
by alexey.tal
Unlike DFPT the finite difference approach can be used in combination with any exchange-correlation functional.