Regarding when to start Yambo calculations..

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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schopra1980
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Joined: Tue Jan 21, 2014 9:51 am

Regarding when to start Yambo calculations..

Post by schopra1980 » Sat Mar 01, 2014 8:38 am

Dear All
This might sound too simple.. But when do I run TDDFT calculations? I mean once my sample has attained the LOWEST energy configuration. And ofcourse it is done using ABINIT. So once this is done, I will have the wavefunctions and db1 file which will be taken as i/p by Yambo.. Am I correct or am missing something?
I have ABINIT parallel version installed and yet to start using Yambo. Please help people.. Also how to analyze the o/p generated by Yambo?

Regards,
Dr. Siddheshwar chopra,
M.Sc., Ph.D (Physics)
Assistant Professor (Physics),
Amity University, Noida, India.

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Regarding when to start Yambo calculations..

Post by Daniele Varsano » Sat Mar 01, 2014 1:29 pm

Dear Siddheshwar,
I'm not sure I understood you question, anyway Yambo it is a TDDFT and Many Body Perturbation Theory code, and it relies on the ground state electronic structure calculated either by Abinit or Quantum Espresso. About how to run yambo, analyze repost files and outputs, I strongly suggest you to run step by step the tutorial provided in the web pages.

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/

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