Changing the Lattice constant

[Trong Nhan Duong]

Hello everyone,

I want to change the lattice constant which from a to b and  vice versa without change the structure. Please help me solve this.

Example: 

My structure have the lattice constants: a=4; b=6; c=20.

I want to change this model to a=6; b=4; c=20.

Many thanks!

[Kais, Salim]

Hello Mr. Duong, 

You should take a look at Vaspkit script, follow the link to download and installation : Installation — VASPKIT 1.5 documentation

Then in tutorials, take a look at << Swap Axis of Lattice Vector VASPKIT, 407 can do swap two axis of lattice vector. >>

This should do the trick. 

My best, 

Salim.

[Leopoldo Suescun]

Dear Trong Nhan Duong

It is really easy.

Open your structure and go to the Edit tab.

Select Edit data -> Unit Cell. This will open a window where you can "manipulate" you unit cell.

The transformation you want to make can be done with a matrix that interchanges a and b and inverts the direction of c (to keep the base right handed). 

For orthorhombic space groups this is already programmed in the space group settings block of the window. You click in the proper setting (that shows (b,a,-c) axes) and your axes and atomic coordinates will be converted automatically, you will see your axes changed reflected immediately in the lower line. 

If your structure is monoclinic exchanging a and b will probably change your setting, and there is also a menu of pre-programmed axes changes that will apply to your case, depending on you precise symmetry you have to choose the right setting to make the a <--> b exchange. Clicking on a setting immediately reflects on the cell parameters so you can check if you chose the right option live.

In the case of a triclinic structure you will need to click in the Transform button and use the matrix [(0 1 0)(1 0 0)(0 0 -1)] to exchange axes. 

After you succeed in your transformation you can export the result as cif or vesta.

You can find further examples in this paper: https://doi.org/10.1107/S1600576724007659

There are videos on how to do this provided as supplementary information.

I hope this helps.

Leopoldo

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Prof. Agr. Dr. Leopoldo Suescun                                    
Cryssmat-Lab/DETEMA, Facultad de Química, Universidad de la República.

URL: http://cryssmat.fq.edu.uy/leopoldo/leo.htm
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Leo

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[KK M]

@leopoldo 

Prof. leopoldo

thanks a lot. this helps me as well.

To view this discussion visit https://groups.google.com/d/msgid/vesta-discuss/CAAeV%3DtgWQUw9kZFh0VfXUUaDOfzqc-4-NN3uZwWAH7rBT4ZxXQ%40mail.gmail.com.