Messages

1

General Questions and Answers / error while calculating DOS

« on: February 4, 2012, 08:59 »

sir,
i calculated band structure and density of states for (5,5)cnt with 1 carbon displaced by nitrogen. I got band stucture  graph which show overlapping of bands i.e its metallic in nature  but when i analysed it through bandgap script i got bandgap of 2.4538ev and direct bandgap of 0.3641 ev. is it possible and why it's showing contradiction in calculations. and at same time i got error message in DOS calculation as below:



Traceback (most recent call last):
File "c:\docume~1\cntl\locals~1\temp\8449191492304126.py", line 177, in <module>
bands_above_fermi_level=40,
File ".\zipdir\NL\Analysis\DensityOfStates.py", line 90, in __init__
File ".\zipdir\NL\Analysis\DensityOfStates.py", line 621, in calculateDensityOfStates
ValueError: total size of new array must be unchanged
NanoLanguageScript execution failure

what does it mean??

2

General Questions and Answers / Re: regarding K points and mesh cut off

« on: February 3, 2012, 07:18 »

Thanks sir; may i know the effect of mesh cutoff change too with respect to K-points adviced by u..

3

General Questions and Answers / regarding K points and mesh cut off

« on: February 3, 2012, 06:50 »

Sir,
i made (5,5)CNT with default k-points(1*1*1)  and mesh cutoff(75 hartree) through which i got its a metallic type that was expected with armchair type of CNt; but when i changed k points (4*4*4) and meshctoff (11.02 hartree) i got its semiconducting with bandgap of0.4203 ev.
Then is it correct we can get just different behaviour of CNTs of same radius and length.
i am so confused regarding  selection of K-points and mesh cutoff. kindly guide me.

4

General Questions and Answers / doping of cnt

« on: January 27, 2012, 12:33 »

sir,
how i can perform SO2 doping or adsoption on CNT in ATK-VNL .