[DFTB-Plus-User] About co-ordinates and lattice vectors

[Bálint Aradi]

Dear Tej Raj Karki,

the nr. of atoms in the simulation is dictated by the problem and the
model, you plan to investigate. This is nothing DFTB+ specific, but
common for all atomistic codes.

You may consider to consult some lectures or online resources about
atomistic simulations in general.

Best regards,

Bálint


On 30.06.22 17:13, Tej Raj Karki wrote:
> Dear all,
> I am a novice in the DFTB+. I want to apologize for the questions but I
> want to learn it most importantly. I went through a tutorial on the
> DFTB+ and saw different examples. But I was very concerned about how the
> coordinates and lattice vectors were chosen for the given examples. For
> example, the coordinates used in the first calculation with DFTB+ 
> https://dftbplus-recipes.readthedocs.io/en/latest/basics/firstcalc.html
> <https://dftbplus-recipes.readthedocs.io/en/latest/basics/firstcalc.html> 
> Similarly, there are other coordinates and lattice vector input in TiO2 
> https://dftbplus-recipes.readthedocs.io/en/latest/basics/bandstruct.html
> <https://dftbplus-recipes.readthedocs.io/en/latest/basics/bandstruct.html>
> Thus, my first question is how can we know or determine the coordinates
> and lattice vectors of a molecule. Similarly, my second confusion is how
> to know the number of atoms in a molecule? For instance, we took 3 atoms
> in water and 6 in TiO2. It is due to the structure of the molecule? 
> 
> Hope you understand my queries. 
> Sorry for the inconvenience. 
> 
> Thank you
> 
> Sincerely
> Tej Raj Karki
> 
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-- 
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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