[QE-users] Ayuda con calulos de ZPL, usando DeltaSCF

[Wilber Muriel]

Dear QE users

I am trying to calculate the zpl of a material with defect, as I have read to do it I need to optimize the geometry in the excited state of interest and calculate its energy, to do it normally is used the DeltaSCF method, which constrains the bands occupations.

I understand that in QE the bands occupations can be assigned manually by specifying the options "occupations='from_input' " and "occupations='from_input' " and "occupations='from_input' ".
OCCUPATIONS
1.0 1.0 ..... 0.0 0.0..... spin up
1.0 1.0 ..... 0.0 0.0..... spin down


It is the first time that I try to do this calculation in this program, and I would like to know:

I would like to know: By specifying the two options mentioned above, the order of the orbitals remains unchanged during the whole optimization process?

Is it necessary to use some specific diaginalization algorithm?

Is it necessary to specify any other option?

If any user can provide me with a tutorial, I would be very grateful.

Thank you for your attention


Wilver M.
PhD Student in Physics
University Of Chile
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