On 3/20/23 16:32, Manocha, Pratyush wrote:

I also saw a code posted by Prof. Paolo Giannozzi, which is not supposed to be used for anything greater than simple crystals

the first code (simple_output) can be used for large systems as well. It will produce large files, though. The second code (simple_test) is provided just as a test: it fills and diagonalizes a matrix containing the hamiltonian in plane waves. This is possible only for small systems. QE never fills the hamiltonian matrix.

What would be the most robust way of extracting the Hamiltonian and eigenvectors of the Kohn-Sham equation in a human-readable format for such a large input cell size?

Once you have Kohn-Sham human-readable eigenvectors, what do you plan to do: (human-)read all of them?

Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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