[gpaw-users] Problem in transport/analysor.py ?

[Torsten Hahn]

Hi all,

in the recent trunk-version of GPAW the transport code seems to have got some changes since my last try (end last year).

The example with the simple Na-chain i found at https://wiki.fysik.dtu.dk/gpaw/documentation/transport/negftransport.html produces some trouble during analysis. The calculation runs without problems but after that when i try to e.g. view the transmission with the 'tc.py' script i get

File "/lib/python/gpaw/transport/analysor.py", line 1023, in get_data
    '/abias_step_' + str(bias_step), 'r')            
IOError: [Errno 2] No such file or directory: 'analysis_data/ionic_step_0/abias_step_0'

In the directory  analysis_data/ionic_step_0/ there are only 'bias_step_x' files (the 'a' in front is missing). However, the vtx.py scripts are working fine. If i just rename bias_step_0 to abias_step_0 also tc.py is working again. This is a bit strange, can someone explain this behavior or is there in the meanwhile another 'recommended' way to get the properties (transmission, pdos etc.) out of an transport calculation?

Best regards,
Torsten.