How to implement the function of yambo_surf?

Run-time issues concerning Yambo that are not covered in the above forums.

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How to implement the function of yambo_surf?

Postby shenchenhai » Wed Dec 26, 2018 2:07 pm

Dear developer,
In tutorial, the RAS can be calculated by the command yambo_surf. But this command is not available in the higher version of the program, such as 4.2.1.
I would like to know how to implement the function of yambo_surf.

Best regards
Chenhai Shen
Chenhai Shen
Department of Physics, Henan Normal University
Xinxiang, 453000
Posts: 10
Joined: Thu Mar 29, 2018 11:41 pm

Re: How to implement the function of yambo_surf?

Postby Conor Hogan » Thu Jan 03, 2019 2:29 pm

Dear Chenhai,
Unfortunately as you said, the yambo_surf has not been ported to version 4+ of Yambo. I will do it this year but as it is a rarely requested feature it is somewhat low priority.
In the meantime my advice is to use the normal yambo to compute the epsilon of the cell for q along the two perpendicular surface axes and calculate the RAS yourself. You therefore need to use a symmetric slab. This is the process you would follow if you wanted to compute RAS with GW-BSE, for instance. Similarly you could compute the HREELS but it's a bit more difficult. If you cannot make a symmetric slab for some physical reason and need to use the real space cut off, I"m afraid the only possibility for now is to use v3.4.
Best regards,
Dr. Conor Hogan
CNR-ISM, via Fosso del Cavaliere, 00133 Roma, Italy;
Department of Physics and European Theoretical Spectroscopy Facility (ETSF),
University of Rome "Tor Vergata".
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Conor Hogan
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