Dear Yambo developpers
is it possible to calculate with Yambo the quasi-particle correction with a k-points grid,
and then use it in another calculation with a different k-points grid? (same number of bands).
Is Yambo able to interpolate it?
best
Javad
Quasi-particle corrections with different k-points grid
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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javad
- Posts: 42
- Joined: Fri Feb 28, 2014 10:23 pm
Quasi-particle corrections with different k-points grid
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
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Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Quasi-particle corrections with different k-points grid
Dear Javad,
what you can do is to use the screening calculated with a certain grid q to calculate the correction to different k points on a "compatible" grid.
How to do that is reported in the link indicated in the FAQ:
*Can I calculate GW correction on an arbitrary point of the Brillouin zone with Yambo?
Best,
Daniele
what you can do is to use the screening calculated with a certain grid q to calculate the correction to different k points on a "compatible" grid.
How to do that is reported in the link indicated in the FAQ:
*Can I calculate GW correction on an arbitrary point of the Brillouin zone with Yambo?
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/