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: kraames...@gmail.com rkama...@gitam.edu On Tue, Feb 27, 2024 at 3:45 PM Ms. Chandrika K. via users < users@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 > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
