Bethe-Saltpeter error

Running Abinit Many-body theory
1

Dear abinit developers,

I am trying to use the Bethe-Saltpeter equation in order to get a many-body dielectric function. However, I am running into the following error at the beginning of the BSE dtset. Here’s the error message:

--- !ERROR
src_file: m_gsphere.F90
src_line: 515
mpi_rank: 0
message: |
    Found 198 G-G0 vectors falling outside the FFT box. This is not allowed
...

I am not sure why this happens and am wondering what would solve this. I’ll append the input file for both the GW and BSE dtsets (split calculations) and their log files.

I used ecuteps = 6 for the screening matrix but 8 (temporarily) for the BSE calculation. In my understanding, as this variable is not used the same way for both, I don’t think that is the cause but maybe it is?

Thanks!
screening_run.log (299.5 KB)
screening_run.abi (1.1 KB)
bs_loband10_nband20.log (58.1 KB)
bs_loband10_nband20.abi (1.2 KB)

2

I suppose you need to to provide your scr file with the same ecuteps as in your BSE.

3

Thanks for your reply! I tried running with the same ecuteps as the scr file but it did not work. I also tried running with different number of cpus (because I tried the calculation locally on my computer with lower specs and it worked). So not sure where the problem stems from…

4

Just realized my error: I had set fftgw = 31 in the screening calculation but not for the BSE one. Fixing this made the error disappear.

6

Thank you for the update!