2
$\begingroup$

I have one unit cell of 16 atoms (4 formula unit cells) 2x2x2 unit cells. I want to construct the supercell with 32 and 64 atoms. I went in the transform and I changed the rotation matrix 4x2x2 and 4x4x2 respectively the Vesta. But my space group remains the same after transformation. I guess it should changes because I check one another input file (not constructed by me) in which space group changes. I need some suggestions about it. I constructed the 16 atoms input file using space group and Wyckoff position, and then I am trying to make supercell from it using Vesta.

$\endgroup$
2
  • 1
    $\begingroup$ why space group of supercell should change? supercell simply mean enlargement of unit lattice by certain periodic unit in x,y,z . $\endgroup$ Sep 8 at 15:07
  • $\begingroup$ I am attaching here the link of three supercells in which 32, 64, 128 atoms. I observed in 32 and 64 supercells, the space group is the same but in 128 atoms supercell space group is different. I am also curious to know about it. I also agree space groups will not change. Here is the link drive.google.com/drive/u/0/folders/… $\endgroup$ Sep 8 at 17:56

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.