[ERROR] The whole BSE has zero dimension

Deals with issues related to computation of optical spectra, solving the Bethe-Salpeter equation.

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Zafer Kandemir
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Joined: Wed May 06, 2020 9:43 am
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[ERROR] The whole BSE has zero dimension

Post by Zafer Kandemir » Mon Apr 08, 2024 7:37 am

Dear Developers,

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 <05m-07s> P1-s204: [WARNING] Null BSE kernel block dimension(s) found.
P1-s204: [ERROR] STOP signal received while in[06] Bethe Salpeter Equation @q1
P1-s204: [ERROR] The whole BSE has zero dimension !
I got an error like this and I don't understand why, where am I making a mistake?
I attached input, output and report files.

Best regards,
Zafer
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Dr. Zafer Kandemir
Postdoctoral Researcher
Department of Mechatranics Engineering, Sabanci University
Istanbul, Turkey

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Daniele Varsano
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Re: [ERROR] The whole BSE has zero dimension

Post by Daniele Varsano » Mon Apr 08, 2024 8:26 am

Dear Zafer,

your electronic structure is a metal with:

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  [X] Filled Bands                                  :  24
  [X] Metallic Bands                                :  25  28
  [X] Empty Bands                                   :    29   450
and in your BSE input file you set:

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% BSEBands
    45 |  56 |                       # [BSK] Bands range
%
which are all empty states, so no possible transitions are found.

Is it possible you switched from a spinor to a non-spin polarized calculation maintaining the same input file? In this case, the bands should be halved.

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/

Zafer Kandemir
Posts: 40
Joined: Wed May 06, 2020 9:43 am
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Re: [ERROR] The whole BSE has zero dimension

Post by Zafer Kandemir » Mon Apr 08, 2024 9:51 am

Dear Daniele,

Thank you very much for your quick answer.
Since this is the case in the r_setup file, I set the bands in that range.

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r_setup:
  [X] === Gaps and Widths ===
  [X] Conduction Band Min                           :  11.57463 [eV]
  [X] Valence Band Max                              :  11.57463 [eV]
  [X] Filled Bands                                  :   48
  [X] Metallic Bands                                :   49   54
  [X] Empty Bands                                   :    55   450
I found it interesting that it was different in BSE.
In this calculation, I determined the unit-cell (6 atoms) as 1x1x2 as a super-cell (12 atoms).
It gave that error because I did not change the number of electrons in the old input.

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Nelectro= 50.00000               # Electrons number
I changed the number of electrons in the new input. Thus, I realized that the number of electrons in the input is important, or the necessity of producing new bse input in every calculation.

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Nelectro= 100.00000               # Electrons number
I attached input, output and report files. Is there any error in scf and nscf inputs?
The error of high results in EPS-Im and EPS-Re values continues.
I asked you about this issue before.

https://www.yambo-code.eu/forum/viewtopic.php?t=2624


I added Drude terms, or I increased the k-grid, or I changed the band ranges but still I couldn't solve this problem.
My last resort will be to try MPA with Yambo 5.2. I encountered the libxc-5.2.3 problem while compiling.

Best regards,
Zafer
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Dr. Zafer Kandemir
Postdoctoral Researcher
Department of Mechatranics Engineering, Sabanci University
Istanbul, Turkey

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Daniele Varsano
Posts: 3926
Joined: Tue Mar 17, 2009 2:23 pm
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Re: [ERROR] The whole BSE has zero dimension

Post by Daniele Varsano » Mon Apr 08, 2024 10:36 am

Dear Zafer,

Nelectro matters!! The number of electrons is read from QE, and it should not be touched/changed unless you want to dope your system.
The suggestion is to generate input files with command line and not using inputs produced for other systems, as Yambo reads relevant variables from databases when generating the inputs.

About the very high values on eps, it seems to me that it depends on the band structure, you can check dipole values and recognize if there are vertical transitions with nearly zero energy. In this case, your divergence in the eps is physical.

About the compilation, please provide more details, maybe posting in the compilation subforum.

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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