[QE-users] Simple cubic to fcc cubic

[Ramesh Kumar Kamadurai]

Dear Chandrika
You cannot change ibrav without changing the atom positions. To change the
structure from simple cubic to face-centered cubic (FCC), you need to make
sure that the atomic positions are arranged in a manner consistent with the
FCC crystal structure. The FCC structure has atoms located at the corners
of the unit cell as well as at the centers of each face.

Best regards,

K. Ramesh Kumar

 Assistant Professor

Gandhi Institute of Technology and Management,

 Phone: +91 9895637981, +1 6782419790

Email: kraamesh57 at gmail.com rkamadur at gitam.edu

On Tue, Feb 27, 2024 at 3:45 PM Ms. Chandrika K. via users <
users at lists.quantum-espresso.org> wrote:

> 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
>
>
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