benzene SET error

[kala]

Sir,
I am using ATK 11.2.8 manual to calculate the total energy as function of the gate potential for benzene single electron transistor.
I have 2 questions:
1.
I am not sure on the file name parameter
I am notable to find the "netcdf file",
Is it necessory to give the "netcdf file" name in the script of readTotalEnergy.py,  if so where i can find the file.

2.Without giving "netcdf" file name, i am getting the error message

'return' outside function (readTotalEnergy.py, line 36)

kindly resolve the problem

Regards,
kala
       

[Anders Blom]

If you don't specify a path for the NC file, but just the name (like file.nc), it will be saved either

a) in the current directory, if you run atkpython from the command line
b) in the directory where VNL was started, if you run it via the Job Manager

So, look for the file in these places. If in doubt, close VNL and start it again the same way as last time, and you should see the file

As for the "return" error, I can only assume that you have somehow changed the file "readTotalEnergy.py" so that one line (probably the last one) has become unindented (it should have 4 spaces before "return").

[kala]

Thank u for ur response regarding the " return", now it is working.
I am facing another issue , while running total_energy.py

line 20, in <module>
   
import pylab
  File "./build/atkpython/lib/python2.6/site-packages/pylab.py", line 1,
in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/pylab.py", line 220,
in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/mpl.py", line 3,
in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/axes.py", line 8462,
in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/axes.py", line 8454,
in subplot_class_factory
AttributeError: 'module' object has no attribute 'classobj'

please help me to solve this issue

kala

[Anders Blom]

This is a real head-scratcher, but Google and ye shall find!

http://stackoverflow.com/questions/5655314/problem-importing-pylab-in-python-2-6

Short summary: if you have a file called "new.py", all hell breaks loose.

[Nordland]

I have tried this one myself

[Gurinderpal Singh]

thanku sir ,I m able to do it.