Warning in GW calculation

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

Post Reply
Bramhachari Khamari
Posts: 57
Joined: Wed Oct 23, 2019 5:52 am

Warning in GW calculation

Post by Bramhachari Khamari » Fri Nov 29, 2019 5:47 am

Dear Developer,

While running GW calculation I am getting a warning which says as follows,

[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file.
Does this warning effect the result. How to rectify it.
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

User avatar
Daniele Varsano
Posts: 2614
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Warning in GW calculation

Post by Daniele Varsano » Fri Nov 29, 2019 9:26 am

Dear Bramhachari Khamari,
this warning just alerts you that the inclusion of the commutators in the dipole calculations can slow down the whole calculations of the dipole matrix elements.
It means that you are including them so the evaluation is the correct one. In this calculation, it is not affordable there is the possibility to not include them at the price of a lower accuracy which is system dependent.

Briefly, you are doing things right!

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/

Bramhachari Khamari
Posts: 57
Joined: Wed Oct 23, 2019 5:52 am

Re: Warning in GW calculation

Post by Bramhachari Khamari » Fri Nov 29, 2019 10:25 am

Dear Sir,

Thanks a lot for the clarification.

Regards,
Bramha
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

Post Reply