Hello dear developers,
I have a question about considering the spin-orbit interaction in Yambo. As far as I got from wiki website, we just need to add it to our DFT calculation. Is is true? I mean, I did my scf and nscf calculation with this effect in QE. Now, do I need to add anything in my Yambo inputs? or that was enough?
Thanks alot,
spin-orbit interaction
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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spin-orbit interaction
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
- Daniele Varsano
- Posts: 3773
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: spin-orbit interaction
Dear Niloufar,
yes, as you say, you need to do a spinorial calculation in QE (ie using relativistic pseudo potential, lspinorb, noncolin).
Next yambo will be aware of that and will perform GW and BSE calculation in spinorial form.
Best,
Daniele
yes, as you say, you need to do a spinorial calculation in QE (ie using relativistic pseudo potential, lspinorb, noncolin).
Next yambo will be aware of that and will perform GW and BSE calculation in spinorial form.
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/