QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: 395235863 on December 30, 2016, 04:37

Title: is there any way to calculate the transmission spectrum gap ?
Post by: 395235863 on December 30, 2016, 04:37

is there any way to calculate the transmission spectrum gap from the transmissionspectrum.nc?

a script maybe better :)

Thank you very much!

Title: Re: is there any way to calculate the transmission spectrum gap ?
Post by: Daniele Stradi on December 30, 2016, 09:45

To evaluate the gap you can easily use the TransmissionSpectrum analyzer in VNL.

Unfortunately, there is no script available at the moment, but it should not be too difficult to write a script that:

1. nlreads the TransmissionSpectrum object from the transmissionspectrum.nc file. See: http://docs.quantumwise.com/manuals/Types/nlread/nlread.html

2. extracts from the TransmissionSpectrum object (i) the energy using the query function .energy(), and (ii) the k-point averaged transmission using the query function .evaluate(). See: http://docs.quantumwise.com/manuals/Types/TransmissionSpectrum/TransmissionSpectrum.html

3. scans over all energies and prints out the energies where the corresponding transmission goes below/above a certain threshold (e.g. 0.01).

You can follow the instruction on atkpython in the manual:
http://docs.quantumwise.com/manuals/Python.html