[gpaw-users] Error regarding electron transport in gpaw

[Troels Markussen]

Hi Georg,

I can run the example script without problems. Try updating your gpaw to the latest version.

Best,
Troels


-------- Oprindelig meddelelse --------
Subject:

[gpaw-users] Error regarding electron transport in gpaw

Date:

Tue, 25 Jun 2013 16:00:53 +0200

From:

Georg Kastlunger <georg.kast at hotmail.com><mailto:georg.kast at hotmail.com>

To:

<gpaw-users at listserv.fysik.dtu.dk><mailto:gpaw-users at listserv.fysik.dtu.dk>



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







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