QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: kstokbro on September 10, 2013, 23:29

Title: script for showing k-dependent complex band decay
Post by: kstokbro on September 10, 2013, 23:29

Below is a script which calculates the minimum decay of the complex bands in the brillouin zone. If there are real bands, the decay is zero,
have fun

Title: Re: script for showing k-dependent complex band decay
Post by: ramkrishna on September 13, 2013, 07:27

Dear Sir,
     When I am running the script, 'complexdecay.py', I am facing an error as  bellow. Can you please check once?


Traceback (most recent call last):
  File "/tmp/1571417764037603.py", line 28, in <module>
    nlsave('complexdecay.nc', k_points)
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 210, in nlsave
NL.ComputerScienceUtilities.Exceptions.NLError: There is no support for writing this object <type 'numpy.ndarray'> to a NetCDF file

Regards
Ramkrishna

Title: Re: script for showing k-dependent complex band decay
Post by: Anders Blom on September 13, 2013, 10:50

Too old version of ATK used. Try 13.8.b1.

Title: Re: script for showing k-dependent complex band decay
Post by: ramkrishna on September 13, 2013, 15:31

Dear Sir,
     Thank you, it works. But I can't understand the command "energy = 0.0*eV" within complexdecay.py, can you please explain this?

Regards
Ramkrishna

Title: Re: script for showing k-dependent complex band decay
Post by: Anders Blom on September 13, 2013, 15:37

You will have one plot like this for each energy, so you need to pick a value for the energy - in this case it's the Fermi level, a natural choice in many cases.