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

[Paolo Giannozzi]

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