How to understand Square root notation of supercell?

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Khagesh Tanwar

Hi,

The root(3) transformation is only for the hexagonal unitcell because the angle between the lattice parameters is 60 degree. In a general oblique cell, it will certainly change.

In your situation, to transform the unitcell, please refer to the attached picture. Delete all the atoms except the ones in the ractangular unit cell, then change the lattice parameters accordingly in the PSOCAR file.

after the transformation the lattice parameters should be 29.25000 (in 'a' direction) and 22.51666 (in 'b' direction)

I hope this helps.

Thanks,

Khagesh

Shweta Choudhary

Thank you Khagesh Tanwar for the answer. As per your instructions, first I deleted the other atoms in the 9 X 4 X 1 hexagonal supercell, except the one in the rectangle (image: step-1) and then I measured the a and b parameters (corner Mo-Mo distance in both directions) from the resulting rectangle, a = 22.16613 and b= 28.79464. Then I changed the a and b parameters in POSCAR but it resulted in a strange structure (Image: step-2). Please let me know what I am doing wrong.

The initial POSCAR and final POSCAR are attached.

Okay so the following points:

(1) add a new phase shown in pic 1

(2) with the lattice parameters given on pic 2

(3) delete extra atoms as in pic 3

(4) apply boundary conditions as in pic 4; mean delete the atoms on the boundary line in a and b directions

(5) make sure .xyz format of these atoms, not .vasp and .vesta

(6) save .vasp file of phase 2, not the original structure

Now take atomic positions from the .xyz file and put in the .vasp (POSCAR) file of phase (2)

and, you have it.

If it doesnt work let me know.

Hi Khagesh Tanwar ,

can you please tell me how to save the .vasp file of phase 2, not the original structure because when I am saving lattice parameters are of phase one only?

Thank you.

Hi Shweta,

If you are unable to save phase 2, in that case you can monetarily delete the pahse 1. After this, only phase2 will be remaining that you can save as POSCAR. Keep in mind to add all the atomic positions in xyz format, otherwise it wont work.