[SIESTA-L] Transport calculation involving bound states

zhyphy Sat, 29 Aug 2020 13:03:37 -0700

Dear All，

The transport system I calculated contains gold electrodes and a molecular junction. Due to the weak coupling between the electrodes and the molecule, the molecule has bound states. I know that the input file FDF should contain“ TBT.DOS.Gf True ". And I reduced "delta" in “ TBT.Contour.line ” from 0.03922 eV to 0.002eV, added more k points in TBT.k.

The output file *.nc reached about 1TB, the output current varies greatly with the above parameters.The transmission spectrum contains many spike like peaks, which are mismatched with AVDOS.

Can someone tell me how to reduce the size of *.nc files and how to set appropriate parameters?

 Thanks,

zhy

dos&TE.png
Description: Binary data

device.fdf
Description: Binary data

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[SIESTA-L] Transport calculation involving bound states

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