[QE-users] Feo unit sell relax

[VISHVA JEET ANAND]

Dear Martin Matas
Thank you for the clarification.

On Wed, May 15, 2024 at 6:00 PM Ing. Martin Matas <matasma at kfy.zcu.cz>
wrote:

> Dear Vishva,
>
> Change ibrav from 2 to 1.
>
> On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a
> primitive cell of the fcc structure. A rock-salt material contains 2 atoms
> in this cell.
> On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom
> conventional cube-formed cell of the fcc structure (ibrav = 1).
> Hence, you describe four simulation cells instead of one, so many atoms
> overlap.
>
> This can be easily found in the pw.x input description.
>
> In addition, you will most probably need more k-points.
>
> Regards,
>
> Martin Matas
> PhD graduate
> University of West Bohemia
> Czech Republic
>
>
>  Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via users <
> users at lists.quantum-espresso.org> napsal:
>
> > Dear Users
> > I try to relax the FeO unit cell but I face a problem that is attached
> here
> > in the output file and I also attached the input file.
> > In the input file are no. of atoms right with ibrav value? In input i am
> > using angstrom atomic position exactly at the same position as crystal.
> > Please help to resolve this problem.
> >
> > --
> > With Regards
> > Vishva Jeet Anand
> > Research Scholar
> > Department of Chemistry
>
>

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry
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