quasi particle lifetimes

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

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dav78
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Joined: Wed Jul 31, 2013 11:47 am

quasi particle lifetimes

Post by dav78 » Wed Jul 31, 2013 1:18 pm

Hello,
I've installed the parallel yambo on my workstation successfully. I mean I can run all the examples with any problems or errors. Troubles arise when I try to make a G0W0 quasiparticle lifetime on my systems. Indeed, for some reason, when I try to generate the input using -l option, yambo simply produces an empty file.
On the other hand, as written above,m I can run this type of calculation with no problem on Solid_Al example.
I can't figure out where I'm wrong.
I'm not sure if it can be helpful but I've attached the r_setup generated after yambo initialisation.
hany clues or advise?

Cheers
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Dr Davide Tiana
Department of Chemistry,
University of Bath (UK)

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Daniele Varsano
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Re: quasi particle lifetimes

Post by Daniele Varsano » Sat Aug 03, 2013 9:09 am

Dear Dav78,
please fill your signature with your full name and affiliation, this is a rule of the forum.
The syntax to generate input files has changed moving from yambo 3.3 to 3.4 Check what release of yambo you are using and see the corresponding syntax
in the website. In this days I, and most of the developers, are out of office, if you are not able to solve the problem, please post it again and we will have a look to it
when coming back at office.
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/

dav78
Posts: 2
Joined: Wed Jul 31, 2013 11:47 am

Re: quasi particle lifetimes

Post by dav78 » Tue Aug 06, 2013 12:45 pm

Dear Daniele,
thanks for answering.
In this days I, and most of the developers, are out of office, if you are not able to solve the problem, please post it again and we will have a look to it
when coming back at office.
Being August (and being italian) I immagine that. I hope you are enjoying your deserved holidays :-)

please fill your signature with your full name and affiliation, this is a rule of the forum.
done
The syntax to generate input files has changed moving from yambo 3.3 to 3.4 Check what release of yambo you are using
I am using the trunk devel version yambo 3.4.0 rev.2132
and see the corresponding syntax in the website.
Unfortunately I've been missing something more subtle that a syntax error I am afraid.
Indeed, not only yambo -H give me

-l :GoWo Quasiparticle lifetimes

but moreimporatnt it produces a correct input if I run it within the website example:" Beyond the Plasmon-Pole approximation: real-axis GW and lifetimes", producing nothing when I try to run on my system :-?

Cheers,
Davide
Dr Davide Tiana
Department of Chemistry,
University of Bath (UK)

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Daniele Varsano
Posts: 3829
Joined: Tue Mar 17, 2009 2:23 pm
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Re: quasi particle lifetimes

Post by Daniele Varsano » Thu Aug 22, 2013 2:51 pm

Dear Davide,
having a look to your report, I realized you are dealing with a spin resolved system.
Actually, the lifetime runlevel has been never tested in this case. Davide, who coded most of the part of the spin-resolved case, told me that likely the lifetime calculation can work but again, it has never tested. You can remove the barrier substituting line 145 in src/interface/barriers.F

Code: Select all

on_runlevels='optics chi bse bsk bss em1s em1d ppa HF_and_locXC cohsex gw0'
with

Code: Select all

 on_runlevels='optics chi bse bsk bss em1s em1d life ppa HF_and_locXC cohsex gw0'
and test it by calculating the lifetime for a non-magnetic system using n_sp_pol=2 and verify that the code gives the same result of the n_sp_pol=1 case.
Not sure it will wotk, use at your own risk. If you manage to do that, please report the outcome.

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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