How do I get the GW total energy of the system

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shan dong
Posts: 14
Joined: Thu Oct 17, 2019 5:26 am

How do I get the GW total energy of the system

Post by shan dong » Wed Jun 03, 2020 11:50 am

Dear all,

I have done a GW+SOC calculation with Yambo(QE6.2 and yambo4.4).After the calculation, I want to get the elastic constant of the system, so I need to get the total energy of the system first .How do I get the total energy( GW+SOC)of the system?

Waiting for your replay. Thank you.
Shan Dong
PhD student
Beijing Institute of Technology,China

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Daniele Varsano
Posts: 2374
Joined: Tue Mar 17, 2009 2:23 pm
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Re: How do I get the GW total energy of the system

Post by Daniele Varsano » Wed Jun 03, 2020 5:20 pm

Dear Shan Dong,
total energy at GW level it is not available, it would need the solution of Galitski-Migdal equation and at the moment it is not present. There is an implementation of the adiabatic connection fluctuation-dissipation theorem RPA energy see e.g.:
https://journals.aps.org/prl/abstract/1 ... .96.136404
or
https://arxiv.org/pdf/cond-mat/0510221.pdf

you can build the input file by using:

Code: Select all

> yambo -a
but me personally I do not know much on the status and evolution of this feature in the code and its performance.

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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