Dear all yamboers,
I have made the git repository for doing automatic QE+yambo jobs. These are automatic set of shell scripts with minimum complexities that does all the exciton-phonon driven optical absorption computations at one shot in a high performance cluster.
This may also be useful in forthcoming MAX sessions Yambo tutorials.
Location: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC
Learn carefully
Regards,
Sitangshu
New Automatic QE-->Yambo Codes version 1.0
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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- Posts: 175
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New Automatic QE-->Yambo Codes version 1.0
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
- Daniele Varsano
- Posts: 3859
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: New Automatic QE-->Yambo Codes version 1.0
Dear Sitangshu,
that's really appreciated, we will surely have a look and eventually, we will check how to integrate with the Yambo-Aiida plugin, which is meant for automatic yambo workflows (https://github.com/yambo-code/yambo-aiida).
Many thanks for sharing,
Best,
Daniele
that's really appreciated, we will surely have a look and eventually, we will check how to integrate with the Yambo-Aiida plugin, which is meant for automatic yambo workflows (https://github.com/yambo-code/yambo-aiida).
Many thanks for sharing,
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/
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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- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: New Automatic QE-->Yambo Codes version 1.0
I am glad with your response, Daniele.
Thanks & Regards
Thanks & Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
-
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: New Automatic QE-->Yambo Codes version 1.0
Hello Yamboers!
There has been a few update in the automatic scripts which includes GW regression data generation, python plotting and a subsequent automatic BSE scissor computation.
Here: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC
Regards
There has been a few update in the automatic scripts which includes GW regression data generation, python plotting and a subsequent automatic BSE scissor computation.
Here: https://github.com/SitangshuIIITA/Autom ... pts-in-HPC
Regards
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/