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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

Dear Roma,

Could you provide me with some examples of what you're describing? Namely a structure that cannot be converged using ALGO=Normal and needs ALGO=All, and which then gives you convergence issues when computing the phonon spectrum? I would like to see if there's any issue with your input files or if there's something deeper.

Kind regards,
Pedro