Remove the lowest state during electronic minimization

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
elchatz
Posts: 15
Joined: Wed May 03, 2017 12:17 pm

Remove the lowest state during electronic minimization

Post by elchatz » Mon May 22, 2017 3:34 pm

Dear all,

I am reading from F. Bottin slides on XPS with Abinit.

http://ftp.abinit.org/ws11/xps-new.pdf

Does anyone under stand what this phrase means:

"Create the core-hole self-consistently ("on the fly") by removing the lowest state during the electronic minimization."
Top
elchatz
Posts: 15
Joined: Wed May 03, 2017 12:17 pm

Re: Remove the lowest state during electronic minimization

Post by elchatz » Tue May 23, 2017 10:00 pm

Is this somehow related to the occ command?
Top
Locked

Return to “Ground state”