DysSolver = "s" does not work

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anhhv
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DysSolver = "s" does not work

Post by anhhv » Fri Apr 01, 2022 5:37 pm

Dear YAMBO communitiy,

I'm running GW with YAMBO 4.4.0. I tried to set DysSolver= "s" but in the output it was changed to "n". I don't know why. Looking at the source code, I found that this only could be changed in src/interface/INIT_barriers.F

if ( (l_ppa.and.trim(QP_solver)=='s').or.l_cohsex ) QP_solver='n'


However, I checked l_ppa and l_cohsex in src/modules/mod_drivers.F and they're all set FALSE.

Please give me some clues. I attached here my input file.
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Last edited by anhhv on Sat Apr 02, 2022 4:43 am, edited 1 time in total.
Viet-Anh Ha,
Oden Institute for Computational Engineering and Sciences,
https://www.oden.utexas.edu/
The University of Texas at Austin,
https://www.utexas.edu/
201 E 24th St, Austin, TX 78712, USA.

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Daniele Varsano
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Re: DysSolver = "s" does not work

Post by Daniele Varsano » Fri Apr 01, 2022 11:49 pm

Dear Viet-Anh Ha,

I had a look at your input file, you are doing a gw calculation in plasmon pole approximation, as also stated from the name you gave to the file (ppa).
When using the plasmon-pole appoximation the secant method cannot be appkied. That's the reason of the barrier.

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/

anhhv
Posts: 20
Joined: Mon Nov 18, 2019 6:53 am
Location: Austin, TX, USA
Contact:

Re: DysSolver = "s" does not work

Post by anhhv » Sat Apr 02, 2022 4:41 am

Hi Daniele,

Thank you for explaining. So, that means l_ppa was assigned to TRUE somewhere on-fly.

Viet-Anh
Viet-Anh Ha,
Oden Institute for Computational Engineering and Sciences,
https://www.oden.utexas.edu/
The University of Texas at Austin,
https://www.utexas.edu/
201 E 24th St, Austin, TX 78712, USA.

anhhv
Posts: 20
Joined: Mon Nov 18, 2019 6:53 am
Location: Austin, TX, USA
Contact:

Re: DysSolver = "s" does not work

Post by anhhv » Sun Apr 03, 2022 5:51 pm

Hi Daniele,

I'm curious why with plasmon approximation being used, DysSolver = "s" was not interested. Is there any technical issue here?

Best,
Anh
Viet-Anh Ha,
Oden Institute for Computational Engineering and Sciences,
https://www.oden.utexas.edu/
The University of Texas at Austin,
https://www.utexas.edu/
201 E 24th St, Austin, TX 78712, USA.

User avatar
Daniele Varsano
Posts: 3808
Joined: Tue Mar 17, 2009 2:23 pm
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Re: DysSolver = "s" does not work

Post by Daniele Varsano » Mon Apr 04, 2022 9:29 am

Dear Viet-Anh Ha,

it's because you need a reliable frequency dependency of the self-energy and PPA it is not.
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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