[gpaw-users] Error regarding electron transport in gpaw

[Georg Kastlunger]

Dear Mailing list,

A few days ago i tried to apply the electron transport routine 
implemented in gpaw. Till now I was only working with the electron 
transport from ase. That's why I started with a script I found on the 
tutorial pages of gpaw. Unfortunately the example script does not seem 
to work. I have already tried to run it with two different gpaw 
distributions (where one of them should be up to date) and I also 
experimented with the number of cores I use for the calculation.

The script I'm talking about is the first one found on 
https://wiki.fysik.dtu.dk/gpaw/documentation/transport/negftransport.html?highlight=transport, 
with the title: Calculate transmission using hamiltonian from normal DFT.

When I try to run this script in a non parallel calculation I get the 
following error message:

  /home/lv70174/georg/opt/gpaw-0.8.0.8092/gpaw/transport/tools.py:200: 
ComplexWarning: Casting complex values to real discards the imaginary part
   pk_mm[:, i] = k2r_hs(tk_mm, None, tkpts, weight, position)
/home/lv70174/georg/opt/gpaw-0.8.0.8092/gpaw/transport/tools.py:202: 
ComplexWarning: Casting complex values to real discards the imaginary part
   pk_mm[i] = k2r_hs(None, tk_mm, tkpts, weight, position)
Exception exceptions.AttributeError: "'NoneType' object has no attribute 
'time'" in <bound method Transport.__del__ of 
<gpaw.transport.calculator.Transport instance at 0x1fa9cf8>> ignored
Exception exceptions.AttributeError: "'NoneType' object has no attribute 
'time'" in <bound method Lead_Calc.__del__ of 
<gpaw.transport.calculator.Lead_Calc instance at 0x2085a28>> ignored

In a parallel calculation (I've tried to use 4 and 16 cores) i get:

tkpts[i, d] = kpts[i, d]
IndexError: index (1) out of range (0<=index<1) in dimension 0

Does anyone know where these errors come from. I would also be grateful 
if someone could test the example script, just to see if it works there.

Best regards,
Georg