Author Topic: error while calculating DOS  (Read 3237 times)

0 Members and 1 Guest are viewing this topic.

Offline Tripti

  • New QuantumATK user
  • *
  • Posts: 4
  • Country: in
  • Reputation: 0
    • View Profile
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??

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: error while calculating DOS
« Reply #1 on: February 4, 2012, 14:03 »
This seems to a bug - can you share the script?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: error while calculating DOS
« Reply #2 on: February 6, 2012, 00:17 »
Apart from the bug, note that the scripts (there are by now many different ones in circulation) for calculating the band gap must not be treated as a black box. The definition of the band gap, as a concept, is complex enough that's it's nearly impossible to write a one-size-fits-all script for it - what you want, and what you get, depends on the situation. So, don't just trust what the script says - it might give you the indirect gap (which is as close as you can get to "the" band gap), or the direct one, or the direct at Gamma.

The DOS gap is probably the best approach to compute the indirect band gap, unless you know for a fact that it occurs on a high symmetry line, in which case you can use one of the scripts we have presented for it, as long as that line is included in the band structure calculation.