[DFTB-Plus-User] (no subject)

[Bálint Aradi]

Dear Veerpal Kaur,

> I want to make the structure of As2 S3 using dftb+. Is there any example
> with step by step description to make the structure as to plot the
> density of states and calculate the band structure of Tio2 given in
> "DFTB+ Recipes" ?  If not , Please give me step by step  brief 
> explanation  as i am new to dftb+.

Not sure, what you mean by step-by-step introduction. I really think,
that if you work through the examples in DFTB+ Recipes (First
Calculation with DFTB+ & Band structure, DOS and PDOS), you should be
able to set up a simple calculation on your own. In my oppinion, it is
rather hard to give more detailed instructions via Email as already
described in those howtos.

You could also ask other experienced members of your group to give you
some help, as DFTB+ does not differ so much from any other atomistic
simulation program. If you then end up with a DFTB/DFTB+ specific
problem, which nobody there can answer there, we would be of course
happy to support you in solving it.

  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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