Dear Prof. Paolo, Thank you for your prompt response.
I want to extract the Hamiltonian and eigenvectors (not necessarily Kohn-Sham, whatever eigenvectors QE solves for; I am aware that QE solves the Kohn-Sham equation, so I think it outputs the Kohn-Sham eigenvectors, please correct me if I am wrong). The reasons for extracting the eigenvectors and the Hamiltonian are multiple. Primarily to calculate a couple of matrix elements for my research project. But I want to extract this data in a human-readable format so that I can get a better understanding of the QE DFT package as a whole. Would the simple_output code provided by you in the post I linked earlier be the best way to go about doing this? Regards, Pratyush Manocha Graduate Student | M.S. Electrical & Computer Engineering School of Electrical and Computer Engineering Georgia Institute of Technology [cid:25bb8cf8-c47e-4cd7-b1d6-4838034fb6c7] ________________________________ From: Paolo Giannozzi <paolo.gianno...@uniud.it> Sent: Monday, March 20, 2023 11:52 To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Cc: Manocha, Pratyush <pmano...@gatech.edu> Subject: Re: [QE-users] Best way to extract eigenvectors from pwscf output? 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 -- 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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