[QE-users] Simple cubic to fcc cubic

[Ms. Chandrika K.]

Need help in understanding

  1.  I am currently working on Co3O4 structure,from literature it is very evident that it belongs to space group Fd3m(cubic fcc).
  2.
I have referred to Co3O4 Fd3m cubic structure from materials project it is represented as simple cubic structure but Fd3m space group refers to cubic fcc.
  3.
As it is simple cubic ibrav =1,when i change ibrav =2(cubic fcc) i am getting warning message
"WARNING: Atom 381 and atom 444 are very close !!!   Atom 444 deleted !!!"
ATOMIC_POSITIONS (angstrom)

I would like to know how to change the structure from simple cubic to fcc cubic


chandrika yadav k


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240227/af03c157/attachment.html>