yambo -o b

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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burkzdemir
Posts: 95
Joined: Tue Sep 09, 2014 7:57 pm

yambo -o b

Post by burkzdemir » Thu Oct 09, 2014 4:46 am

If we run directly yambo -o b, it becomes independent particle approximation what how is this different than yambo -o c level of calculation which is also independent particle approximation? The reason that I want to stick with yambo -o b is that yambo -o c gives completely meaningless result for a specific structure with vacuum in it.

Best,
Burak Ozdemir
Post-doc,
University of Modena and Reggio Emilia, Italy

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: yambo -o b

Post by Daniele Varsano » Thu Oct 09, 2014 7:18 am

Dear Burak,
Both in yambo -b and yambo -c you have by default the independent particle approximation if you do not specify a kernel (-k).
The difference between the two approaches is the basis you calculate the response: transition space in yambo -b , reciprocal space in yambo -c
Please note that at IP level the two approaches have to give exactly the same outcome. Hard to say why you have meaningless results, as you did not posted output and reports, anyway as the IP is built up essentially with the KS eigenvalues energy differences and dipole matrix elements, I suggest you to check carefully also your ground state calculation.

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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