elph spectral function

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sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

elph spectral function

Post by sitangshu » Sun Mar 06, 2022 6:26 pm

Hi!

While testing with a BN monolayer geometry (k-sampling 4 4 1), I computed the elph fan+dw self energies. Although not fully converged, the quasi-particle corrections seems OK at the direct point (k-point: 3). The problem is with the spectral function at the same point.

The o-sf* file shows: Spectral function at this point integrates to: 0.7199301E-152 . This results in Im|G| to be of some very low value...
Am i doing any error in the input script? I am attaching the files here...

Thanks.
Sitangshu
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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: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: elph spectral function

Post by sitangshu » Mon Mar 07, 2022 9:39 am

Another thing: Is the run command ypp_ph -g d implemented in 5.0.4? I checked after generating the matdyn modes on a 6 6 1 grid, but the double-grid options did not come...

Regards
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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claudio
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Re: elph spectral function

Post by claudio » Tue Mar 08, 2022 10:44 am

Dear Sitangshu Bhattacharya

we are releasing a new version of Yambo, within a couple of weeks, that will includes ypp -g d
and do not have any problem with spectral functions, I just tested it again to be sure.

it will be online very soon, before the Yambo school

with best regards
Claudio Attaccalite
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: elph spectral function

Post by sitangshu » Thu Mar 10, 2022 5:02 am

Dear Professor Claudio,

Many thanks for your reply. Please also include the followings in the next release:

% INTERP_Grid
-1 |-1 |-1 | # Interpolation BZ Grid
%
#PrtDOS # Print Exciton Density of States

in the ypp -e i. It seems these two are also not there....

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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claudio
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Re: elph spectral function

Post by claudio » Thu Mar 10, 2022 8:48 am

Thank you

I will fix it too

Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: elph spectral function

Post by sitangshu » Wed Jun 15, 2022 9:01 am

Hello all,

I found that the ypp interpolator (ypp -e i) is showing the following error while computing the exciton dispersion. The BSE for all q points (BSEQptR) ran perfectly fine. This error is generated only when I change the value of INTERP_Grid to say 36|36|1 and add printdos, otherwise if I leave it like -1 |-1| -1| and comment printdos there generates no error.
Any suggestions?

<---> [INTERPOLATION] Number of shells: 422
<---> Interpolation@excitons (star) | | [000%] --(E) --(X)
<---> Interpolation@excitons (star) |########################################| [100%] --(E) --(X)
<---> Interpolation@excitons (H fill) | | [000%] --(E) --(X)
<---> Interpolation@excitons (H fill) |########################################| [100%] --(E) --(X)
<---> Interpolation@excitons (computing engre) | | [000%] --(E) --(X)
<---> Interpolation@excitons (computing engre) |########################################| [100%] --(E) --(X)
<---> Interpolate@excitons Fourier | | [000%] --(E) --(X)
<---> Interpolate@excitons Fourier |########################################| [100%] --(E) --(X)
<---> [INTERPOLATION@excitons] Errors: Max, Avg, Avg_rel = 1.84768867E-13 3.27612206E-14 1.47285198E-13
<---> Number of Q/K-points in the circuit : 238
<---> Exciton bands
<---> Interpolate@excitons Fourier | | [000%] --(E) --(X)
<---> Interpolate@excitons Fourier |########################################| [100%] --(E) --(X)
<---> Exciton Grid
<---> BZ -> IBZ reduction | | [000%] --(E) --(X)
<---> BZ -> IBZ reduction |########################################| [100%] --(E) --(X)
<---> [GRID_INTERP] Points (IBZ) : 127
<---> (BZ) : 1296


<---> [ERROR] Allocation of BSE_interp_E failed with code 5014
[ERROR] STOP signal received while in[07] Excitons Interpolation
[ERROR]Attempt to allocate an allocated object
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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claudio
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Re: elph spectral function

Post by claudio » Thu Jun 16, 2022 8:32 am

Dear Sitangshu

I tried to reproduce your error with the last version of the GPL

https://github.com/yambo-code

but I did not get any error.
Please try again with the last version, and in any case use the same version
of Yambo for the BSE and the interpolation

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

sitangshu
Posts: 175
Joined: Thu Jan 05, 2017 8:08 am

Re: elph spectral function

Post by sitangshu » Mon Jul 18, 2022 3:13 am

Hello Professor Attacallite,

Hope you are doing great!
I am bit confused with the version you are mentioning. Is this the one (https://github.com/yambo-code/yambo/tree/5.1) ?

# Version 5.1.0 Revision 21419 Hash (prev commit) a5ad0d553
# Branch is
# MPI+SLEPC+HDF5_MPI_IO Build
# http://www.yambo-code.org

I am still getting the same situation ...

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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claudio
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Re: elph spectral function

Post by claudio » Sun Jul 24, 2022 2:53 pm

Dear Sitangshu

I tried the last github version
https://github.com/yambo-code/yambo

but also the 5.1 should be fine.
https://github.com/yambo-code/yambo/tree/5.1

let me know

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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