The definition of KfnQPdb

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The definition of KfnQPdb

Postby weic » Fri May 07, 2010 11:19 am

When performing a GW-QP correction to the BSE calculation using the "-V qp" switch, I noticed the "KfnQPdb" keyword commented as the QP database. I assume this has something to do with the QP corrected eigenvalues, but it seems there is no explanation on this one. Does the database refer to a file with the QP energies stored from preceding GW calculations? Thanks.
Wei C.

Leibniz Universität Hannover
Institut für Festkörperphysik
Atomare und molekulare Strukturen (ATMOS)
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Re: The definition of KfnQPdb

Postby Daniele Varsano » Fri May 07, 2010 11:55 am

Yes, it is as you argued.
If you want to read the energy from a previous calculated GW correction,
you have to use this syntax:

E < ./SAVE/ndb.QP

Cheers,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: The definition of KfnQPdb

Postby weic » Fri May 07, 2010 2:33 pm

So I don't have to do with the scissor shift anymore if the ndb.QP is supplied, right?
Wei C.

Leibniz Universität Hannover
Institut für Festkörperphysik
Atomare und molekulare Strukturen (ATMOS)
weic
 
Posts: 11
Joined: Thu May 06, 2010 11:26 am

Re: The definition of KfnQPdb

Postby Daniele Varsano » Fri May 07, 2010 2:35 pm

Right, if you have a QP database you don't need any scissor shift.

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: The definition of KfnQPdb

Postby weic » Fri May 07, 2010 2:38 pm

Thanks a lot for your explanation. :D
Wei C.

Leibniz Universität Hannover
Institut für Festkörperphysik
Atomare und molekulare Strukturen (ATMOS)
weic
 
Posts: 11
Joined: Thu May 06, 2010 11:26 am


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