elph spectral function

[sitangshu]

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

[sitangshu]

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

[claudio]

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

[sitangshu]

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

[claudio]

Thank you

I will fix it too

Claudio

[sitangshu]

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

[claudio]

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

[sitangshu]

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

[claudio]

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