Dear all,
I would like to know how if it is possible to compute vibrational frequencies along specific directions of the BZ, let's say Gamma-X for instance.
For IBRION=5 or 6, it is written in the manual that "Only zone centered (Gamma-point) frequencies are calculated automatically". Is it the same for IBRION = 7 or 8?
For large supercell calculations, the BZ is much smaller, does it mean that the Gamma-point frequencies are sufficient? Just like it works for the kpoint grids?
Thank you for your anwsers.
Regards.
Phonon frequencies along directions in the BZ
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boris
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Phonon frequencies along directions in the BZ
Last edited by boris on Wed Mar 17, 2010 2:34 pm, edited 1 time in total.
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support_vasp
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Re: Phonon frequencies along directions in the BZ
Hi,
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