Dear exciting community and developers,
When trying to do q-dependent BSE calculations (using e.g the inputs from the LiF tutorial) I encounter that the code crashes after the calculation for q=0 is done ( in the INFOXS.OUT the last thing it says is Info(bselauncher): Spectrum finished for iqmt= 1 ). The only error message I get is: application called MPI_Abort(MPI_COMM_WORLD, 101).
Since all other calculations worked fine so far (band structures, G0W0, q=0 BSE etc.) I’m wondering if there is a specific compilation needed to do finite q BSE calculations. I used Intel OneAPI 2023.2.0 and the make.inc.ifort.hdf5.fftw3-mkl-api provided in the neon release and make mpi for the pure mpi parallelized version.
I would very much appreciate any comments on this, thank you.