QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on April 21, 2016, 10:05

Title: PDOS by tag
Post by: ams_nanolab on April 21, 2016, 10:05

How can I analyze the pDOS on certain atoms in a configuration by tag or by elements?

Title: Re: PDOS by tag
Post by: ams_nanolab on April 22, 2016, 09:38

Please reply.

Title: Re: PDOS by tag
Post by: Jess Wellendorff on April 25, 2016, 09:37

If plotting the DOS or Projected Device DOS using the 2D Plot plugin, you can select which atoms a shells to project onto:
http://docs.quantumwise.com/tutorials/atk_transport_calculations.html#device-density-of-states (http://docs.quantumwise.com/tutorials/atk_transport_calculations.html#device-density-of-states)

Title: Re: PDOS by tag
Post by: ams_nanolab on April 26, 2016, 11:27

Say i want to project for atoms 1-100, I have to write that like 1,2,3,...,100. Which is not a good way. Is it possible to make a script to select specific range atom indices (1-20, 20-25 or 1-100 like that) or select by species?
A script for that would be much appreciated.

Title: Re: PDOS by tag
Post by: Anders Blom on April 26, 2016, 14:39

There is such a script in the manual already:
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.devicedensityofstates.html

Title: Re: PDOS by tag
Post by: ams_nanolab on April 28, 2016, 07:23

Okay, thanks I finally got it  from the GUI by selecting atoms  ;D don't know why it wasn't working earlier  :o