Dear QE users,
I recently performed some phonon calculations with QE6.1 for water
adsorption on metal surface. I select only water molecules to be used in
the linear response calculation with the keyword nat_todo. For a 6*6
supercell (220 atoms) the phonon calculation can run but for the 8*8
supercell (385 atoms) the phonon calculation can not run. It seems there is
problem with the memory. But the geometry relaxation can run with 8*8
supercell. So my question is:
1. Why the phonon calculation needs so much memory? Do the fixed atoms also
participate in the diagonalization of the dynamical matrix? Is there a way
to avoid the memory problem?
2. What is the mechanism for the phonon calcuation? Is the 'linear response
calculation' a analytic method? Is there any numeric method to calculate
the phonon?
Sorry, I have no idea about the phonon calculation. Thank you very much.
All the best,
Hongsheng
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