QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: PR on May 21, 2014, 12:34

Title: Strained bandstructure at symmetry points
Post by: PR on May 21, 2014, 12:34

Hello Sir,
I am trying to plot the band structure in strained InAs supercell at symmetry points mentioned in post http://quantumwise.com/forum/index.php?topic=2096.0#.U3xoO7GSnIU     by following the same procedure of this post.
The calculation completed successfully but I am unable to plot (see) the band structure neither in VNL nor according to the script given in post:

Code

...  
bs = nlread('bandstructure.nc', Bandstructure)[0]  
  
# Override the symmetry points  
bs._Bandstructure__lattice.symmetryPoints = Hexagonal.symmetryPoints  
  
# The bandstructure energies  
data = bs.evaluate()  
  
# Setup the axises.  

Please tell me how can I plot the band structure.



Thanks
PR

Title: Re: Strained bandstructure at symmetry points
Post by: Anders Blom on May 22, 2014, 21:57

You need to provide more details than that. To start with, the complete script. Besides, you will not be able to see that plot in VNL unless you have a very recent version.

Title: Re: Strained bandstructure at symmetry points
Post by: PR on May 23, 2014, 03:25

Thanks for the reply Anders sir.
I am using ATK 13.8.1, the latest version. PFA the script I am using to calculate the band structure.
I don't know how to plot the band structure. It would be of great help if you can send me the code to read/plot band structure or tell me how can I see it in VNL.

Title: Re: Strained bandstructure at symmetry points
Post by: Anders Blom on May 23, 2014, 12:52

This will be possible to do properly in ATK 2014, coming out soon. For now, you have to work around it, using the attached plotting script.
Thanks for raising the issue, it allowed us to pinpoint a hidden bug.

Title: Re: Strained bandstructure at symmetry points
Post by: PR on May 23, 2014, 18:06

Thanks for the script sir. Now it's working fine.

Title: Re: Strained bandstructure at symmetry points
Post by: ramkrishna on June 5, 2014, 07:20

Not able to print the bs data with nlprint(bs). Please help.

Title: Re: Strained bandstructure at symmetry points
Post by: Anders Blom on June 5, 2014, 12:49

Will work in 2014.

Title: Re: Strained bandstructure at symmetry points
Post by: ramkrishna on June 5, 2014, 16:24

I understand, but the preview version of 2014 is not accessing license from the license server. I was checking the download section, it is saying "For preview versions of ATK 2014 you need updated packages LM-X  - contact support for details!". As currently 13.8.1 is running with the previous LM-X so I am waiting for the final version of 2014 to update the LM-X.

As it is urgent, so if you kindly help me with the command line to print the bs then it will be very much helpful.

Thanks
Ramkrishna

Title: Re: Strained bandstructure at symmetry points
Post by: Anders Blom on July 2, 2014, 22:27

Sorry about the delay on this one!
You can get the new LM-X binaries for ATK 2014 from the download page now.

Title: Re: Strained bandstructure at symmetry points
Post by: ramkrishna on July 3, 2014, 16:03

Thanks. I will check that.  :)

--Ramkrishna