Real Time calculation errors...

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Real Time calculation errors...

Postby sitangshu » Sat May 19, 2018 7:05 am

Dear Alejandro,

I am now capable to run BSE-DG/phonons/etc. Thanks to the YAMBO team!
I have some questions about the real time computational scheme. Already I went through the papers of Claudio A and Andrea M to understand what is actually going on with this computations. I then started the calculations for Si. The followings are the queries:
1. The gkkp electron-phonon calculations seems to be done on regular grid rather than the random points. If I do with the random points will that be OK, Since, the basic theory tell to use the random numbers over BZ. Further the code doesn't seem to generate ndb.elph* , but someway I figured it out how to do that.
2. I did not find this run level in yambo_rt : -v hsex for collision and -s p -q p for e-p scattering (-e and -p are there but not their <opt>). I guess, instead of -s it should be -c ?
3. Since there are much less details I am wondering, what DBsIOoff = "J G" means. Similarly, for "ALLGHAR"

Please guide me, so that I can go further with this calculations.

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
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Re: Real Time calculation errors...

Postby amolina » Sat May 19, 2018 7:58 am

Dear Sitangshu,
the real time modulus (yambo_rt) is not yet released. Once yambo_rt enters in the GPL version of yambo we will published a more detailed documentation.
Best,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: Real Time calculation errors...

Postby sitangshu » Sat May 19, 2018 3:47 pm

Dear Alejandro,

Thanks for your reply. I saw that using recent gitpull one can make the rt executables. Infact I was able to figure out the graph of TD BSE and energy for Si (for delta-like pulse). However, it is the next command yambo -q p -s p which is paining me...

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Re: Real Time calculation errors...

Postby Davide Sangalli » Mon May 21, 2018 9:55 am

Dear Sitangshu,
just to confirm that yambo_rt is in the last yambo release, but the only available option is TD-SEX, without any scattering.
You should be able to run it and then use ypp_rt yo post process the polarization to obtain the equivalent of the BSE spectrum as described here:
https://journals.aps.org/prb/abstract/1 ... .84.245110

The GPL version of yambo_rt is still experimental.
In the future we will extend its capabilities.

Best,
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/
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Re: Real Time calculation errors...

Postby sitangshu » Tue May 22, 2018 5:07 am

Dear Davide,

Thanks for your reply. Incidentally, I already went through the paper you mentioned. Thats a bible.
Actually there is a command line: "ypp_rt -n o b -V all" for post processing in the script ypp_rt_si. I am using 4.2.1 version rev 110. But I am not getting these -n o b run levels...
Can you please correct me...

Regards

Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 93
Joined: Thu Jan 05, 2017 8:08 am

Re: Real Time calculation errors...

Postby Davide Sangalli » Tue May 22, 2018 9:53 am

Dear Sitangshu,
below how it should work with the GPL version.

Step A: real time calculation
Code: Select all
yambo_rt -b -q -F yambo_rt.in
yambo_rt -F yambo_rt.in -J RT_dynamics -C RT_dynamics


Step B: post-processing of the polarization to generate eps(w)
Code: Select all
ypp_rt -t X -F ypp_rt.in
ypp_rt -F ypp_rt.in -J RT_dynamics -C RT_dynamics


Hope it helps.
Best,
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/
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