Yambo Community Forum

Dear Developers,

I am trying to do BSE calculation for 1T-HfSSe. When I follow the wiki page and do the calculation for 1T-HfS2, everything goes fine and I get the spectra but when I replace S with Se then the problem comes up and the Static screening input file is empty. I tried rerunning everything but the problem still persists.
Attached are the abinit input file and the r_setup file which is generated for YAMBO calculations.
Any help will be great.

Best Regards,
Nisha Singh,
Postdoctoral Researcher,
TU Delft, Netherlands

Dear Nisha,
If you look at the r_setup you will see that the q point grid is seen as not uniform, so yambo is not able to go on to calculate the screening.

Check your setup, in particular if the k point grid is uniform in the abinit output.

If this is the case you can try to repeat the setup adding the following keyword in tne input file.
NoDiagSC

Before running the setup you need to delete the ndb.* files present in the SAVE directory.

Best,
Daniele

Dear Daniele,

I tried making the k-grid uniform by adding shifts but it did not work.
I also tried what you suggested but uncommenting NoDiagSC in yambo.in file but that also doesn't work.
I still get a blank static screening file.

-Nisha Singh
Postdoctoral Researcher
TU Delft, Netherlands

Dear Nisha,
Avoid to use shifted grids.
Can you post the r_setup of the run using the noscdiag keyword?
Probably we will need to reproduce your error, but I will be on holyday in the next weeks, hopefully someone else will take a look.

Best,
Daniele

Dear Daniele,

Attached are my r_setup and yambo.in file.
Somehow NodiagSC is not working. It does not tricks the code to believe that the grid is uniform.
Something is wrong somewhere.

Best Regards,
Nisha Singh

Dear Nisha,
Can you try to run an input file containing just

setup
NodiagSC

Ie removing all the others keywords?
Remove the ndb* before running.

Daniele

Dear Daniele,

The same problem still exists. I did what you had suggested.
Removed SAVE/ndb.* and ran the setup again with NoDiagSC but still the k-grid is taken as non-uniform.

Nisha

So we would need to reproduce the issue.
Can you post the psp you used and the abinit input file if different from the one you already posted?
Best,
Daniele

Dear Daniele,

The files I used are:
a) abinit input file. (attached)
b) the three psps are : Hf.GGA_PBE-JTH.xml, Se.GGA_PBE-JTH.xml, S.GGA_PBE-JTH.xml
c) the r_setup file which is generated with NoDiagSC. (atttached)

-Best Regards,
Nisha Singh
Postdoctoral Researcher,
TU Delft

Dear Nisha,
Thank you.

Please note, the psp are missing, you can also indicate whre to download them.

Note that the r_setup is from a run without NodiagSC, actually no input file is read, and with a previous generated ndb.kindx database. The database indeed it is read and not generated.

Best,
Daniele