[DFTB-Plus-User] about plotting DOS

[Bálint Aradi]

Dear Xiaobao,

>
> Have you tried to follow the DOS calculation example (for both TiO2 and GaAs) on the dftb+ website? I got a question, I have tried these two examples, i used exactly the same input file and coordinate for the supercell, and I copied band.out and use "dp_dos" (from dp_tool) to convert the format and to plot it. By the way, the calculation was convergenced well. In this way, i found the trend of DOS curve is similar as shown on website, however, the value of DOS corresponding to each energy level seems about 20 times larger than what is shown on the website. This happens to both examples. I am wondering, does anyone know how to fix this problem? Should I change any parameter in "dp_dos" file? Thank you in advance for your comments!
> 

That is somewhat strange. I've just rerun the TiO2 example, and obtained
the following plot, which does reproduce the one in DFTB+ Recipes.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/

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