QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ramkrishna on December 17, 2013, 00:39

Title: effective mass
Post by: ramkrishna on December 17, 2013, 00:39

Dear Sir,

I am facing a situation here. I have a calculated spin polarized band structure (for both spin up and down). Now, when I am trying to calculate the effective mass from that through effective mass analyzer then it gives an error as below,

+------------------------------------------------------------------------------+
|                                                                              |
| Bandstructure Analysis                                                       |
|                                                                              |
+------------------------------------------------------------------------------+

Traceback (most recent call last):
  File "./zipdir/NL/GUI/Core/Runner.py", line 230, in run
  File "./zipdir/NL/GUI/Tools/CustomAnalyzer/Analyzers/EffectiveMass.py", line 120, in effectiveMass
AttributeError: 'list' object has no attribute 'inUnitsOf'


However, without spin polarization (as I have tested on Si), the analyzer calculates the the effective mass. Is it possible to calculate the effective mass from a spin polarized bandstructure? And of course for both spin up and spin down condition. It will be very much helpful then.

Thanks
Ramkrishna  

Title: Re: effective mass
Post by: zh on December 17, 2013, 01:47

It may be that the current version of this analyser doesn't support the spin polarized band structure.

Title: Re: effective mass
Post by: Anders Blom on December 17, 2013, 16:15

That is precisely it :) I have a temporary solution attached - download and save, then drop the script on the open Custom Analyzer instead of using the built-in Effective Mass tool.

Title: Re: effective mass
Post by: ramkrishna on December 17, 2013, 17:38

Dear Sir,
Thanks a lot, it is working fine.  :)

Thanks
Ramkrishna