Hello,
I am trying to do a BSE calculation of ReS2 material. It is triclinic structure and hence very low symmetry.
I followed the example of silicon available on the abinit tutorial webpage. For silicon everything works fine but when I do for ReS2 I get errors. One of them is as follows:
Calculating all matrix elements for q=0 to save CPU time
cpu_time = 3.301098, wall_time = 0.895645
. Writing resonant excitonic Hamiltonian on file tbs_2o_BSR; file size= 0.00 [Gb].
— !ERROR
src_file: m_exc_build.F90
src_line: 539
mpi_rank: 0
message: |
Wrong number of transitions: my_hsize= 0
…
abinit_abort: decision taken to exit. Check above messages for more info.
I am unable to solve this issue and need help for this.
I am attaching the two input files which I am using for ground state and for BSE.
Best Regards,
Nisha Singh
Post Doctoral Researcher
TU Delft, Delft
ReS2_bse.in (3.53 KB)
ReS2.in (4.99 KB)