Yambo-py Silicon tutorial (Electron-Phonon)

Post here any question you encounter when running the scripts of the yambo-py suite. Post here problem strictly to the python interface as problem coming from the yambo runs should go in the appropriate subforum.

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Yambo-py Silicon tutorial (Electron-Phonon)

Postby bhaviksanghavi » Thu May 17, 2018 1:57 pm

Dear Sir / Ma'am,


We ran the yambo-py tutorial for Si by following the instructions in the tutorial on Electron-Phonon interaction (http://yambopy.readthedocs.io/en/latest ... raction-si) without making any changes to the script files. We used the same Pseudopotential file that is provided with the tutorial.
When we compare the results of the El-Ph energy output file generated by yambo-py (o-qp-0k.qp) with the results given in the reference file in the older version of yambo (http://www.yambo-code.org/tutorials/Ele ... /index.php), we see that the results are off by an order of magnitude. For example, for K-point 1, bands 2 and 3, the E-Eo value in the yambo-py output file is 0.3304 while in the older reference file it is 0.03136.

I am attaching the output file of yambo-py and a screenshot of the reference values of the older tutorial.

Kindly help us in identifying what we could be doing wrong.
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Regards,
Bhavik Sanghavi,
Department of Metallurgical Engineering and Material Sciences,
Indian Institute of Technology - Bombay.
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Re: Yambo-py Silicon tutorial (Electron-Phonon)

Postby amolina » Fri May 18, 2018 7:33 am

Dear Bhavik,

before comparing both calculations make sure that all the parameters are exactly the same. These are test calculations which use un-converged parameters. For instance, the q-point grid can be different. I recommend you to go through all the inputs files, checking all variables to make sure you are comparing the same thing.

Best,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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