6
$\begingroup$

I am really confused about why whenever I add one molecule into vesta, around 6 show up randomly not at that position? What's the correct procedure for working unit cells?

Thank you!

enter image description here

$\endgroup$

1 Answer 1

4
$\begingroup$

Nevermind, it turned out I was using a CIF file, transforming and then using structural parameters to add atoms, converting to .vasp fixed all the issues!

More detailed answer, I was using a CIF unit cell file, which is fairly normal, and then transformed it to a supercell, and was trying to add molecules using "Edit Data > Structural Parameters", however the issue with this was that by editing a CIF file, there was some issue, so exporting the supercell into .vasp, and then re-opening it and using edit data, it worked much better.

$\endgroup$
1
  • 2
    $\begingroup$ Your answer could be improved with additional supporting information. Please edit to add further details, such as citations or documentation, so that others can confirm that your answer is correct. You can find more information on how to write good answers in the help center. $\endgroup$
    – Community Bot
    Commented Sep 17, 2021 at 12:55

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .