[gpaw-users] Error in gpaw transport

[Georg Kastlunger]

Dear mailing list,

recently I have tried to apply the transport routine implemented in 
gpaw. Unfortunately I experience an error which I don't really understand.
The error is the following:

Traceback (most recent call last):
   File "gpaw_transport.py", line 36, in <module>
     t.calculate_iv()
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/calculator.py", 
line 2402, in calculate_iv
     self.negf_prepare()
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/calculator.py", 
line 1239, in negf_prepare
     self.initialize_transport()
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/calculator.py", 
line 402, in initialize_transport
     self.calculate_leads()
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/calculator.py", 
line 342, in calculate_leads
     self.collect_leads_matrices(atoms.calc, i)
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/calculator.py", 
line 1098, in collect_leads_matrices
     direction=lead_direction)
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/tools.py", 
line 344, in get_pk_hsd
     hl_spkmm = substract_pk(d, npk, ntk, kpts, hl_skmm, hors='h', 
magnet=magnet)
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/tools.py", 
line 215, in substract_pk
     tkpts = pick_out_tkpts(d, npk, ntk, kpts)
   File 
"/home/lv70174/georg/gpaw_inst_10428/lib64/python2.6/site-packages/gpaw/transport/tools.py", 
line 232, in pick_out_tkpts
     tkpts[i, d] = kpts[i, d]
IndexError: index (8) out of range (0<=index<8) in dimension 0

As far as I understand from the code the index d defines the axis and i 
is the number of kpoints in this specific direction. Am I wrong with that?

The calculator I am defining uses 1 kpoint in the scattering region and 
1,1,15 in the leads as identical as in the tutorial:

t = Transport(h=0.18,
               xc='PBE',
               kpts=(1,1,1),
               occupations=FermiDirac(0.1),
               mode='lcao',
               basis='dzp',
               poissonsolver=PoissonSolver(nn=2, relax='GS'),
               txt='transport.txt',
               mixer=Mixer(0.05, 5, weight=100.0),
               pl_atoms=[pl_atoms1, pl_atoms2],
               pl_cells=[pl_cell1, pl_cell2],
               pl_kpts=(1,1,16),
               non_sc=True)

Has anyone experienced this problem and knows how to solve it? I would 
be very grateful if someone could help me with that.

Best regards,
Georg