[QE-users] [matrix diagonalization]

[Paolo Giannozzi]

On 12/27/2025 9:47 AM, 박기명 wrote:

> If the number of plane waves at each k-point, npw(k), is 10,000, and the 
> desired number of bands is 100, does the program completely diagonalize 
> 10,000 × 10,000 and select 100, or does it partially find only the 100 
> lowest-energy eigenvalues?

only the 100 lowest-energy eigenvalues (and eigenvectors), using 
iterative diagonalization

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216