Issue with WFNq Matching in Epsilon Step of BerkeleyGW (MoS₂ 2D)

[Dina Abdelkhalek]

Dear Users and Developers,

I am currently performing GW calculations for 2D MoS₂ using BerkeleyGW. I have attached the input files for the different steps of the workflow.

During the epsilon step, I encountered the following error:

Started reading wavefunctions (WFNq) with 1872 state(s) at 14:50:43.
[ 14:50:43 |   0% ] state    1 / 1872.
[ 14:50:43 |   0% ] state    3 / 1872, remaining: 0 s.
[ 14:50:43 |  10% ] state  188 / 1872, remaining: 2 s.
[ 14:50:43 |  20% ] state  375 / 1872, remaining: 2 s.
[ 14:50:43 |  30% ] state  562 / 1872, remaining: 1 s.
[ 14:50:44 |  40% ] state  749 / 1872, remaining: 1 s.
[ 14:50:44 |  50% ] state  936 / 1872, remaining: 1 s.
[ 14:50:44 |  60% ] state 1124 / 1872, remaining: 1 s.
[ 14:50:44 |  70% ] state 1311 / 1872, remaining: 1 s.
[ 14:50:44 |  80% ] state 1498 / 1872, remaining: 0 s.
[ 14:50:45 |  90% ] state 1685 / 1872, remaining: 0 s.
[ 14:50:45 | 100% ] state 1872 / 1872, remaining: 0 s.
Finished reading wavefunctions (WFNq) at 14:50:45.
Elapsed time: 2 s.

Summary of the WFN files:
- Number of k-points in WFN: 78
- Number of k-points in WFNq: 144
- Number of k-points in the full BZ of WFN: 432

================================================================================
14:50:45   Dealing with q =  0.001000  0.000000  0.000000                1 / 78
================================================================================

This is the special q->0 point.
Rank of the polarizability matrix (nmtx): 1059

BLACS processor grid:   5 x   5; BLOCKSIZE =   32

Number of k-points in the irreducible BZ(q) (nrk): 222

Started calculation of matrix elements with 2886 transition(s) at 14:50:46.
[ 14:50:46 |   0% ] transition    1 / 2886.
[ 14:50:46 |   0% ] transition    3 / 2886, remaining: 29 s.
rk =     0.958333    0.000000    0.958333
qq =     0.001000    0.000000    0.000000

ERROR: genwf_mpi: No match for rkq point:   0.959   0.000   0.958 in file WFNq

forrtl: error (76): Abort trap signal
Image              PC                Routine            Line        Source
libc.so.6          00000FCEEA445330  Unknown               Unknown  Unknown
libc.so.6          00000FCEEA49EB2C  pthread_kill          Unknown  Unknown
libc.so.6          00000FCEEA44527E  gsignal               Unknown  Unknown
libc.so.6          00000FCEEA4288FF  abort                 Unknown  Unknown
epsilon.cplx.x     000000000040BF1C  message_m_mp_die_         115  message.f90
epsilon.cplx.x     000000000057C357  genwf_mpi_m_mp_ge         140  genwf_mpi.f90
epsilon.cplx.x     000000000057B7D4  genwf_eps_m_mp_ge         832  genwf_eps.f90
epsilon.cplx.x     000000000055D1C4  MAIN__                    830  epsilon_main.f90
epsilon.cplx.x     0000000000408F2D  Unknown               Unknown  Unknown
libc.so.6          00000FCEEA42A1CA  Unknown               Unknown  Unknown
libc.so.6          00000FCEEA42A28B  __libc_start_main     Unknown  Unknown
epsilon.cplx.x     0000000000408E4E  Unknown               Unknown  Unknown

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 3358 RUNNING AT cow01
=   KILLED BY SIGNAL: 6 (Aborted)
===================================================================================

Could you please help me identify the cause of this issue?

Thank you in advance for your assistance.

Best regards,
Dina