[Pw_forum] translation of lattice planes

[Ngoc Linh Nguyen]

> hi
>
> I am studying nickel. can anybody help me how to translate few planes in a
> supercell

In order to estimate the positions of atoms on the planes in the
supercell, you should clarify:
    - which kind of structure that you want to consider, i.e. (111) or
(100) or (110) surfaces.
    - size of supercell, such as: 2x2x2, or 2x2x4. The height of vacuum
space.
    - Then, you handle the positions of the atoms associate with the sizes
of the supercell.

I would like to send to you an example to make clear about forming a
supercell.

> and how i can constrain few atomic plane in my code. when i am
> changing the x, y, z coordinate to move a bit the complete structure
> itself is changing.

In order to constrain the atoms on the planes, in the card
ATOMIC_POSITION, you put as:
Ni    X(1)  Y(1) Z(1)   0 0 0
it means that the positions of that atom will be fixed while relaxing of
models is happening.


Linh
>
> vicky
>
> research student
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-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
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