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 _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
