ALGO = All in phonon calculation (VASP + Phonopy)
Posted: Fri Nov 22, 2024 1:01 am
Dear admin,
I am wondering if it makes sense to use ALGO = 'All' during the phonon calculations. I have some structures that need ALGO = 'All' to be set for the geometrical optimization. Otherwise (ALGO = Normal), they don't converge. When I use the relaxed structure from the optimization (ALGO = 'All') and run the calculation of displaced supercell structures for the phonon spectrum, they don't converge at all. So, are there any other ways I should try to fix this issue? If ALGO = 'Normal' does not work, does that mean the structure might have stability issues? It may sound stupid, but I just wanted to know whether we can use ALGO = 'All' in the phonon calculations.
Kind regards,
Roma