How to create different crystal orientation NiO?

[hoody]

Hi everyone,

Now  I want build the  NiO , its crystal orientation is (1,1,1), i have tried many time, but I have some doubts . 

1. In the  VAMPIRE webpage, it just told how to build the NiO，but it  didn't specify which crystal direction it is. 

How can I create the structure that crystal orientation is (1,1,1).

2. Should I create the specfic unit cell file?

Please help me ! I need your help!

[Gavin Abo]

If you have the lattice parameters and atomic positions for the NiO
(111), putting those in a ucf file shouldn't be an issue.  The issue,
however, could be with trying to run a calculation with them.

Are the lattice angles that you have for NiO (111) for an orthogonal
structure (α = β = γ = 90°) or are they for a non-orthogonal structure?

If non-orthogonal, you probably won't be able to run a simulation for
the structure as handling of those cells by the program haven't been
implemented yet due to issues preventing the parallelization of them. 
Refer to [1,2].

If you're asking how to get NiO (111) from a NiO unit cell, probably you
need to take a cut of the 111 plane in the NiO unit cell and create a
supercell from it.

If you have WIEN2k [3], it has a Linux terminal tool call structeditor
that likely could be used to take a 111 cut of the NiO unit cell and
create a supercell from it.  It also has a spacegroup program called
sgroup that might also be helpful for reducing the size of the cell and
it also determines the cells spacegroup.  Reducing the cell size is
typically desirable as cells with a smaller number of atoms tend to
result in shorter computation times.  However, it is understandable that
WIEN2k might not available to you as it is not free.  I only mention
this tool because I have some familiar with it.  There is probably other
software tools out there that can do this, but you would have to search
on the internet for them.

It might also be something you could do with VESTA [4] and/or the ASE
[5].  The webpages at [6] and [7] can maybe be helpful.

[1] https://groups.google.com/g/vampire-users/c/bL_LH6GncMo/m/b5W22mMqBgAJ
[2] https://groups.google.com/g/vampire-users/c/FsXzHbAgwcI/m/1vRZa-qvCwAJ
[3] http://susi.theochem.tuwien.ac.at/
[4] https://jp-minerals.org/vesta/en/
[5] https://gitlab.com/ase/ase
[6]
https://mattermodeling.stackexchange.com/questions/4486/how-to-cut-properly-a-slab-from-a-cif-file
[7] https://ma.issp.u-tokyo.ac.jp/en/app-post/1788

Kind Regards,

Gavin
VAMPIRE user