DFPT should be able to calculate response, phonon as an example, at different q points. But in vasp, if we use IBRION=8, we still merely get the dynamic matrix only at Gamma. Then why this DFPT method is here...
Is what I said correct? Or there are more powerful uses of the IBRION=8 option?
Thanks,
Yuanjun
DFPT method in VASP
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yjzhou
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DFPT method in VASP
Last edited by yjzhou on Sun Jun 10, 2012 9:20 pm, edited 1 time in total.
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admin
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DFPT method in VASP
IBRION=8 is implemented in vasp.5.2 only, please ask the head of your vasp group to upgrade to the new release (your license is NOT valid for vasp.5.2)
please read the manual VASP calculates phonons at the zone center, therefore you have to use a supercell approach.
please read the manual VASP calculates phonons at the zone center, therefore you have to use a supercell approach.
Last edited by admin on Fri Jul 13, 2012 12:41 pm, edited 1 time in total.