QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: meena on March 22, 2016, 14:09

Title: band gap
Post by: meena on March 22, 2016, 14:09

Hello

How to find the band gap of MoS2 (14,0).

Thanks

Title: Re: band gap
Post by: Jess Wellendorff on March 22, 2016, 15:58

We have several great tutorials that show how to compute the band structure of a material. One of them is http://docs.quantumwise.com/tutorials/opening_a_band_gap.html (http://docs.quantumwise.com/tutorials/opening_a_band_gap.html).

Title: Re: band gap
Post by: meena on July 10, 2016, 15:12

hello sir

During optimization this error has come..
what does it mean?

Traceback (most recent call last):
  File "c:\users\shweta~1\appdata\local\temp\0630613132653561.py", line 120, in <module>
    optimizer_method=QuasiNewton(),
  File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 212, in OptimizeGeometry
  File ".\zipdir\NL\Dynamics\ASEAtomsInterface.py", line 92, in __init__
NL.ComputerScienceUtilities.Exceptions.NLValueError
It is not possible to constrain all atoms.

Title: Re: band gap
Post by: Anders Blom on July 10, 2016, 16:56

I would hope the error message speaks for itself... You have constrained all atoms, then run an optimization,  but there is nothing to optimize since all atoms are fixed in space.