1d DOS script port

[Anirban Basak]

Anders,

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

Thank You

[Anders Blom]

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

[Anirban Basak]

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).

[Anders Blom]

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).

[Anirban Basak]

Thank you. Anders. I can do it now.