Surface Calculations (RAS)

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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Surface Calculations (RAS)

Post by AzulineSky » Wed Oct 19, 2022 9:23 am

Dear all,

I'm currently working on the computation of reflection anisotropy spectra (RAS) for III-V semiconductors surfaces
and I recently found the tutorial for "Basic strategy in computing surface spectra" in Yambo. After some forum
searches I noticed that these features are no longer available in versions 4+. Is this still the case for the new
5+ version? Is so, are you planning on bringing them back? I'm mostly interested in the "real space cutoff" feature.

I also tried to download version 3.4.2, where "yambo_surf" and the "real space cut off" are still supported, but
I could not find version 3.4.2 on GitHub. Is it still possible to download version 3.4.2 somewhere?

Thanks you for your help and support!

Best regards,
Max Großmann
TU Ilmenau

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Conor Hogan
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Re: Surface Calculations (RAS)

Post by Conor Hogan » Wed Oct 19, 2022 1:23 pm

Dear Max,
You are in luck - Jongmin Kim and Matthias May in Ulm have recently ported the old RAS routines into the latest dev version of Yambo. In the next month we will run some tests and should release it in the public version, so stay tuned!
Best wishes,
PS I guess you are in the group of Thomas H? Please, give him my 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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Re: Surface Calculations (RAS)

Post by elena.mol » Tue Dec 06, 2022 11:32 am

Hi Conor,
are there any news on the porting of yambo_surf on current versions of Yambo?

I had used yambo_surf some years ago (with older versions of yambo, of course): now I have moved back to studying molecules adsorbed on surfaces, after a couple of years more devoted to gas phase molecules, therefore I am again interested in calculating RAS spectra. I am currently using yambo 5.1.1 on the CINECA Marconi100 machine.

Thanks for any info

Elena Molteni
Dipartimento di Fisica
Università degli Studi di Milano
I-20133, Milano, Italy

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Davide Sangalli
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Re: Surface Calculations (RAS)

Post by Davide Sangalli » Thu Dec 08, 2022 12:11 pm

Ciao Elena,
the surf project has been recently ported back into yambo.

It still needs to be fully integrated in the yambo releases.
At present, there is a devel-surf branch in the yambo GPL repo available to the users.

Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre