Dear Yambo Team and Users,
would it be possible to calculate the BSE for ions = not charge-neutral molecules or clusters (periodically repeated)?
I mean for example Er3+ .
We have total_charge command in QE with the compensating uniform background.
Best regards,
Gosia
BSE for ions
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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malwi
- Posts: 36
- Joined: Mon Feb 29, 2016 1:00 pm
BSE for ions
dr hab. Małgorzata Wierzbowska, Prof. IHPP PAS
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland
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Daniele Varsano
- Posts: 4048
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE for ions
Dear Gosia,
yes, it should not be any problem, and you need to proceed as in the neutral case, all the information of the QE are read by Yambo when doing p2y.
Best,
Daniele
yes, it should not be any problem, and you need to proceed as in the neutral case, all the information of the QE are read by Yambo when doing p2y.
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/
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malwi
- Posts: 36
- Joined: Mon Feb 29, 2016 1:00 pm
Re: BSE for ions
Thank you Daniele,
I already did the calculations and got results.
I was just thinking whether it is meaningful.
Best,
Gosia
I already did the calculations and got results.
I was just thinking whether it is meaningful.
Best,
Gosia
dr hab. Małgorzata Wierzbowska, Prof. IHPP PAS
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland
Institute of High Pressure Physics Polish Academy of Sciences
Warsaw, Poland