[QE-users] How to make bulk to 0D system

[Matthew Marcus]

CrystalMaker is a really cool tool which can do that kind of thing.  It's graphical and reads cif files.  You can use it
to make a superlattice then edit out the atoms you don't want.  There's also the command-line cif2cell tool which I know
can make slabs, so it can surely carve out nanos bounded by given crystal planes.  I assume the bulk is the rocksalt
structure, in which case you'd want to bound by 111-family planes to get an octahedron or tetrahedron or 100 for a cube.
For a cuboctahedron or something similar, you'd need to make a combination of cuts.

Sincerely,
     Matthew Marcus

On 6/15/2021 11:55 AM, Lorenzo Paulatto wrote:
> Hello Shivam,
> you can use some graphical tool, probably, or do it by hand. I personally do not use any external tool, I cannot advice you there. With  some simple computing software like matlab/octave, or python or even excel, it does not take that long, and it becomes easier every time.
> 
> Once you have put all the atoms in the right place, be sure to put them in a large enough cell to have 10-20Å of vacuum around to avoid images from interacting.
> 
> kind regards
> 
> --
> Lorenzo Paulatto - Paris
> On Jun 15 2021, at 9:49 am, Shivam Kansara <sidkans23 at gmail.com> wrote:
> 
>     Dear all,
>     I am Shivam Kansara and wish to work on nanoparticle systems. I wish to make a bulk system into nanoparticles (0D). So how to make nanoparticles from bulk systems e.g. FeO or CoO. ?
>     Please help me in this regard.
> 
>     Thanking you in advance
> 
>     --
> 
>     *-- With Regards*
>     Dr. Shivam Kansara
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