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Is the correction for occupation important?

Posted: Mon May 18, 2015 8:49 am
by zsjan
Dear all:
After obtaining the energy correction from G0W0, we get a new group of eigenvalues, which should redefine the occupation of elections. So is this occupation correction important for the calculation of optical spectra since the contribution of spectra comes large part from the unoccupied states. Thank you!

Re: Is the correction for occupation important?

Posted: Mon May 18, 2015 9:15 am
by Daniele Varsano
Dear Shijun,
of course it depends on the system. In wide gap semiconductor the occupation should not change upon correction. In other system it can make the difference.
Anyway yambo should takes into account the new Fermi level if the energies are read for the QP database (KfnQPdb="E < SAVE/ndb.QP", please check the report file.
If not you can do that by using the following input variable"

Code: Select all

GfnQPdb= "E < SAVE/ndb.QP"
Best,
Daniele

Re: Is the correction for occupation important?

Posted: Mon May 18, 2015 9:41 am
by zsjan
Thank you!
So does it indicate that the yambo can recalculate the Fermi level and according occupations if the energies are read for the QP database (KfnQPdb="E < SAVE/ndb.QP"?

Re: Is the correction for occupation important?

Posted: Mon May 18, 2015 10:12 am
by Daniele Varsano
It should,
Now I'm not totally sure, check in the report, it should be written, otherwise you can use the variable I reported in the previous post.
Daniele