Why all bands are projected in cgwf3.F90

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

Moderators: mverstra, joaocarloscabreu

Locked
tsukagoshi
Posts: 9
Joined: Fri Jun 15, 2012 2:19 am

Why all bands are projected in cgwf3.F90

Post by tsukagoshi » Mon Aug 20, 2012 6:47 am

In cgwf3.F90, it seems that not only occupied bands but also unoccupied bands, i.e. all bands are orthogonal to the response orbitals. Within density functional perturbation theory, I think only occupied bands should be orthogonal to the response orbitals.

Locked