yambo 3.4 vs yambo 3.3.0

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

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jmmorbec
Posts: 39
Joined: Tue Feb 11, 2014 5:33 am

yambo 3.4 vs yambo 3.3.0

Post by jmmorbec » Wed Feb 12, 2014 7:28 am

Hello.

I am using yambo 3.3.0 to do BSE calculation. I would like to know, please, if there is any difference in using "yambo -o b -k sex -b -y h" (which is a runlevel of version 3.4.0) and "yambo -o b -y h -b" (for version 3.3.0).

Unfortunately, the QE-Forge portal is not available. So, I can't download the new version.

Best wishes,
Juliana M. Morbec, Ph.D.
Postdoctoral Researcher
Institute for Molecular Engineering, The University of Chicago

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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: yambo 3.4 vs yambo 3.3.0

Post by Daniele Varsano » Wed Feb 12, 2014 8:07 am

Dear Juliana,
The qe-forge has an hardware problem and I cannot say anything about the time needed to solve it, let's hope that it will up soon.
In the meanwhile:
the two generated input files will be equivalent provided that you set in the 3.3.0 input the BSresKmod (and eventually the BScplKmod) as:

Code: Select all

BSresKmod='xc'
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/

jmmorbec
Posts: 39
Joined: Tue Feb 11, 2014 5:33 am

Re: yambo 3.4 vs yambo 3.3.0

Post by jmmorbec » Fri Feb 14, 2014 5:10 am

Thank you very much, Daniele, for your reply.
Juliana M. Morbec, Ph.D.
Postdoctoral Researcher
Institute for Molecular Engineering, The University of Chicago

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