quasi particle energy inconsistency with spin orbit coupling

Questions and doubts about the spin-dependent version of Yambo.

Moderators: Davide Sangalli, andrea marini, Conor Hogan, myrta gruning

quasi particle energy inconsistency with spin orbit coupling

Postby vafa.ziaei » Sun Jul 17, 2016 1:03 am

Dear Davide,

I have a serious problem.
I ran a cohsex calclation with spin orbit coupling on MoS2 using both yambo_3.4.1 and yambo_3.4.2.
However, i obtain inconsistent QP energies. The discrepancies come from different Sc(E0) values.

Now which Yambo version produces the correct results with respect to inclusion of spin orbit coupling ?

I add here that i am aware of this post : viewtopic.php?f=28&t=918
and at that time i accordingly updated yambo_3.4.1.

Attached you can find all necessary files for unconverged parameters.
Best wishes
Vafa
You do not have the required permissions to view the files attached to this post.
Mullikan Center for Theoretical Chemistry
University of Bonn
Germany
vafa.ziaei
 
Posts: 2
Joined: Sat Jan 10, 2015 6:09 am

Re: quasi particle energy inconsistency with spin orbit coup

Postby Davide Sangalli » Thu Jul 21, 2016 8:26 am

Dear Vafa,
I tryed to run your test with the most recent yambo version and my results are consistent with version 3.4.2
Thus I would say that the results you have in the newer yambo version are the correct ones.

I'll try to further investigate which is the problem with 3.4.1

Kind regards,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/
User avatar
Davide Sangalli
 
Posts: 315
Joined: Tue May 29, 2012 4:49 pm
Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy

Re: quasi particle energy inconsistency with spin orbit coup

Postby luca.montana » Thu Jul 21, 2016 10:17 am

Dear Davide,

Which revision of yambo 3.4.2 are using ?
It seems i need to update to 3.4.2, too

Best
LUCA
Luca Montana
PhD student
University of York, UK
luca.montana
 
Posts: 27
Joined: Fri Jun 13, 2014 6:52 pm


Return to Spin-dependent and spinorial calculations

Who is online

Users browsing this forum: No registered users and 1 guest