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BSE dielectric function of spin-polarization systems
Posted: Fri Dec 10, 2021 2:24 am
by yuanchang_li
Dear all,
Considering the spin-polarization system, I have another question that how to obtain the imaginary part of the BSE dielectric function with contributions from individual spins? (example shows in the attachment)
Re: BSE dielectric function of spin-polarization systems
Posted: Thu Dec 16, 2021 8:45 am
by marie-therese.huebsch
Dear Yuanchang Li,
Thank you for bringing up this topic. It currently does not work out of the box, but it might still be achievable. This will involve changing the source code of VASP.
Could you share the reference of the figure you posted? And maybe additional references that discuss the spin-resolved dielectric function of BSE calculations. I would like to understand in which context this is used and what one can learn from it. It would be great if you can explain it!
Best regards,
Marie-Therese
Re: BSE dielectric function of spin-polarization systems
Posted: Wed Dec 22, 2021 1:23 am
by yuanchang_li
Dear Marie-Therese,
I'm sorry for the late reply.
Actually, it is one of our previous works. Here is the URL.
https://journals.aps.org/prl/abstract/1 ... 122.236402.
While the results are obtained from the Quantum Espresso package and the YAMBO code.
Best,
Yuanchang Li
Re: BSE dielectric function of spin-polarization systems
Posted: Mon Jan 10, 2022 12:58 pm
by marie-therese.huebsch
Dear Yuanchang Li,
The BSE routine is called with a spin variable in chi.F(line 1177): CALL CALCULATE_BSE(...). If you change that to 1 or 2 manually, VASP will calculate BSE for this specific spin channel. You can compile VASP to create an executable for each spin channel respectively. We suggest trying to reproduce the results you obtained in your previous work first to see if it is consistent.
I hope this helps. Sorry, this is not an integrated feature.
Best regards,
Marie-Therese