[gpaw-users] Error in transport calculation

[Brandon Cook]

Hi all,

I am doing some transport calculations with GPAW and I am running into
errors with certain combinations of k-points and number of cores used.
For example if I use kpts=(7,1,1) and pl_kpts=(7,1,13) (z is the
transport axis) the calculation works fine with 4 cores, but fails
with 2. This doesn't seem to depend on what system I calculate. This
is with: GPAW 0.9.0.8913 and ASE 3.5.2.2505

Are there certain numbers of k-points that should be avoided?

This is error message I get:

Traceback (most recent call last):
  File "au.py", line 39, in <module>
    t.calculate_iv()
  File "/home/brandon/src/gpaw/gpaw/transport/calculator.py", line
2348, in calculate_iv
    self.negf_prepare()
  File "/home/brandon/src/gpaw/gpaw/transport/calculator.py", line
1185, in negf_prepare
    self.initialize_transport()
  File "/home/brandon/src/gpaw/gpaw/transport/calculator.py", line
399, in initialize_transport
    self.calculate_leads()
  File "/home/brandon/src/gpaw/gpaw/transport/calculator.py", line
339, in calculate_leads
    self.collect_leads_matrices(atoms.calc, i)
  File "/home/brandon/src/gpaw/gpaw/transport/calculator.py", line
1070, in collect_leads_matrices
    self.lead_hsd[l].reset(0, pk, sl_pkmm[pk], 'S', init=True)
IndexError: index out of bounds
GPAW CLEANUP (node 0): <type 'exceptions.IndexError'> occurred.
Calling MPI_Abort!


Thanks,
Brandon Cook