[QE-users] Best way to extract eigenvectors from pwscf output?

[Manocha, Pratyush]

Dear all,

What is the best way to extract the eigenvectors from the output of pw.x?

I searched the forum for a solution, but most of them rely on the qexml.f90, which is nowhere to be found on my QE installation (I'm using qe-7.1). I also saw a code posted by Prof. Paolo Giannozzi, which is not supposed to be used for anything greater than simple crystals (linked here<https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38931.html>).

I am simulating 10x10x10 (or larger) supercells of GaN to investigate doping in them. 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?

I apologize if the question is too basic, I am not familiar with Fortran yet, so understanding the codes has become a challenge in itself. Any help would be greatly appreciated.

Regards,
Pratyush Manocha
Graduate Student | M.S. Electrical & Computer Engineering
School of Electrical and Computer Engineering
Georgia Institute of Technology
[cid:e17f39ac-3312-4490-8f52-60f3597fa010]
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