[Pw_forum] single atom calculations

[Arles V. Gil Rebaza]

Dear Adib

Is it possible to use Quantum Espresso to calculate the properties of a
single atom from a certain element?

yes

It is my understanding that periodic boundary conditions need to be
imposed.

Would it be possible to create a sufficiently large unit cell containing a
single atom of the desired element?

Yes, you must to use an enough big cubic cell, and may be you should read
the tag "assume_isolated" in the  QE manual.


Best


PhD. Arles V. Gil Rebaza

IFLP - Argentina


2014-07-14 19:01 GMT-03:00 Samin, Adib J. <samin.2 at buckeyemail.osu.edu>:

>   ​Dear Quantum Espresso users,
>
>
>  Is it possible to use Quantum Espresso to calculate the properties of a
> single atom from a certain element?
>
> It is my understanding that periodic boundary conditions need to be
> imposed.
>
> Would it be possible to create a sufficiently large unit cell containing a
> single atom of the desired element?
>
> Any clarifications on this issue would be greatly appreciated.
>
>
>  Thanks,
>
> Adib Samin
>
>
>     Adib Samin
>
> Graduate Fellow
>
> The Department of Aerospace and Mechanical Engineering
>
> The Ohio State University
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
###--------->   Arles V.   <---------###
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