Author Topic: Band Gap calculation without ATK  (Read 4574 times)

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Offline markmick

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Band Gap calculation without ATK
« on: March 1, 2016, 08:04 »
I can successfully create and view a bandstructure using VNL.  But how can I determine the band gap (direct and indirect) and Fermi level?   I get the impression their are scripts for this, but they require ATK.  Is there an alternative way of finding the band gap?

Mark

Offline Jess Wellendorff

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Re: Band Gap calculation without ATK
« Reply #1 on: March 1, 2016, 09:29 »
Sounds læike you use "free VNL for academics" and calculate the bandstructure using external software like VASP or QE. Is this so?

Even so, you should be able to use "atkpython" and thereby also NanoLanguage, which gives command line scripting access to VNL-ATK functionality such as reading files. I will be able to help you more once I know more details.

Offline markmick

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Re: Band Gap calculation without ATK
« Reply #2 on: March 1, 2016, 17:18 »
I'm a licensed user of VNL 2015 (not the free version).   I'm familiar with writing code using python-ASE.  I know there's ATK commands like bandstructure._directBandGap().inUnitsOf(eV),  but I'm unfamiliar with how to write scripts using these commands in VNL.  There is an "Editor" window, but not sure how to get started.  If I can use these commands, that would great! 

Mark

Offline Anders Blom

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Re: Band Gap calculation without ATK
« Reply #3 on: March 2, 2016, 00:10 »
Hi Mark, even as a user of the free VNL, you would be able to do these things :) Writing scripts in the GUI is nothing special, you type the Python in the Editor and then execute either via the command line or Job Manager. So if you already know what Python code to use, just go ahead. But, I suppose your issue is, that you cannot save the band structure objects on the LabFloor, that come from importers that read VASP or QE output files. You can usually invoke the import functionality in VNL inside a script. For the example of VASP, and band structure data, here's how:
Code: python
from AddOns.VASPPlugins.Analysis import createVASPBandstructure
band_structure = createVASPBandstructure("./EIGENVAL")   
print band_structure._directBandGap()
If that doesn't work flexibly enough, I a tool (prototype, so I don't want to publish it here on the Forum, I can send by email) that allows you to write code in VNL that directly interacts with the LabFloor objects (and similarly for the Builder stash etc). That is not possible for code you write in the Editor, which can only work with data in files on disk (primarily already in the NC format).

Offline markmick

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Re: Band Gap calculation without ATK
« Reply #4 on: March 2, 2016, 08:17 »
Yes, you read my mind.  I needed to get bandgap data from VASP files.  Neglected to mention that.  Thank you!  Didn't realize I could do that so easily.  I've been looking for a simple way of getting VASP bandgap for a long time.  Thanks for coming to the rescue.   

Mark