QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Anirban Basak on January 16, 2012, 10:15

Title: 1d DOS script port
Post by: Anirban Basak on January 16, 2012, 10:15

Anders,

Will you please port the 1ddos script to newest ATK version? (with example script)

Thank You

Title: Re: 1d DOS script port
Post by: Anders Blom on January 16, 2012, 10:30

You don't need it :) In the new ATK, the DOS functionality is a standard feature, you can set up the calculation directly via the Script Generator, or see the documentation at http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.densityofstates.html

Title: Re: 1d DOS script port
Post by: Anirban Basak on January 16, 2012, 12:56

Yeah. But that gives me DOS curves which does not look like what should be for 1D systems. It seems there is no way to configure the DOS calculation to be done in 1D. I'm talking about something you did here - http://quantumwise.com/forum/index.php?topic=261.msg1512#msg1512. The CNT DOS here really looks like for 1D system (without broadening).

Title: Re: 1d DOS script port
Post by: Anders Blom on January 16, 2012, 13:06

Why not? I just computed the CNT (4,4) with non-scc DFTB in ATK 11.8, take about 2 minutes to set up the calculation and 15 sec to perform it, the result is shown in the picture (input file too).

Title: Re: 1d DOS script port
Post by: Anirban Basak on January 16, 2012, 13:37

Thank you. Anders. I can do it now.   :)