Dear developers
I have a question on a hybrid functional implemented in QuantumEspresso, the GAU-PBE.
My questions are:
1) Is it possible to use GAU-PBE in QuantumEspresso with yambo?
2) Does the GW subtract correctly the V_xc contribution of the GAU-PBE functional?
best
javad
Hybrid functional GAU-PBE and Yambo
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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Hybrid functional GAU-PBE and Yambo
Javad Exirifard
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
IPM - Institute for Research in Fundamental Sciences
P. O. Box 19395-5746
Niavaran Square
Tehran, Iran
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Hybrid functional GAU-PBE and Yambo
Dear Javad,
yes it is possibile to use it and the V_xc contribution is correctly removed.
As you can see in the FAQ:
http://www.yambo-code.org/faq/
some precautions are needed:
in QE for gau-pbe exxdiv_treatment should be set to “none”.
in Yambo it is recommended the set the covariant algorithm for the calculations of the dipoles (DipApproach= “covariant”).
Best,
Daniele
yes it is possibile to use it and the V_xc contribution is correctly removed.
As you can see in the FAQ:
http://www.yambo-code.org/faq/
some precautions are needed:
in QE for gau-pbe exxdiv_treatment should be set to “none”.
in Yambo it is recommended the set the covariant algorithm for the calculations of the dipoles (DipApproach= “covariant”).
Best,
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/
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/