Specifying band occupations from input

Asked by Sharmila Shirodkar

Hello

Is there a way to specify and constrain the occupations of bands in SIESTA?
I was trying to simulate a system where an electron is excited from HOMO to LUMO.
Also, if possible, can this be maintained/constrained under electronic and ionic relaxation.

Any help will be appreciated!

Thank you.

Best Regards
Sharmila Shirodkar

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Launchpad Janitor (janitor) said :
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