spin dependent Seebeck

[sayantanu]

Dear ATK users,

When I was trying to generate the spin dependent Seebeck using the nc file and py file given in the following link,

https://quantumwise.com/forum/index.php?topic=3411.15

 I have been getting the following error

AttributeError: 'list' object has no attribute 'energies'.
How to solve it ?

[Petr Khomyakov]

Which version of VNL-ATK or QuantumATK are you using to run the script? I have checked that it works for VNL-ATK 2016.4 & 2017.2, as well as for QuantumATK O-2018.06-SP1.

[sayantanu]

But I'm using 2018.06 and still its not working.

[Petr Khomyakov]

I am not able to reproduce your error on my Windows 10 machine. I have run it in command line as follows:
atkpython.exe seebeck_coefficient.py Device_New_Configuration.nc 
or through the Job Manager, but in this case you have to replace nc (in nlread in the script) with 'Device_New_Configuration.nc '. So, I had no issue with execution of the script.

Are you running on Windows or Linux? Did you really use the python script and nc-file from the zip-archive posted on Forum or your own nc file?

[sayantanu]

Well it is working fine now, may have been some problem with  my nc file. Is it possible to generate separate thermal conductance also???

[Petr Khomyakov]

I have updated the script, so that you will be able to compute spin-dependent thermal conductance as well, see the attachment.

[sayantanu]

Thanks a lot.

[sayantanu]

The script is working fine with nc file but what about files with hdf5 extension?

[Petr Khomyakov]

I guess it should work as well. Let me know if there is an issue with that.