Messages

1

General Questions and Answers / k-dependent transmission

« on: August 10, 2013, 14:08 »

Hai,
 can any one explain the significance of k-dependent transmission

2

General Questions and Answers / DOS related clarification

« on: November 29, 2012, 19:11 »

Hi, I want to clarify my assumption in DOS. In ATK we are calculating only device density of states, whether it is equal to Total density of states of the device.Please clarify it.

3

General Questions and Answers / Usage of Gaussian Atomic Coordinates in VNL tool bar - reg.

« on: October 3, 2012, 11:16 »

Sir,
In many journals i have seen that guassian is used for optimizing molecules and those optimized atomic coordinates are used in atk simulations. I have gaussian optimized atomic coordinates for some molecules. Can i use these atomic coordinates as it is in VNL Builder to attach it to electrode for molecular junction?

4

General Questions and Answers / Re: benzene SET error

« on: July 18, 2012, 17:00 »

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

5

General Questions and Answers / benzene SET error

« on: July 12, 2012, 18:39 »

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