[QE-users] Relaxation of Tungsten disulfide (WS2)

[Ankit Sirohi]

Sir,
The SCF calculation when relaxing the WS2 system is not converging even in
200 steps.

I am attaching the output file.

Thank you
Ankit Sirohi

On Sun, Oct 6, 2019 at 3:27 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> is it the scf or the relax that is not converging?
>
> bests
>
> On 10/6/19 6:55 AM, Ankit Sirohi wrote:
> > Dear QE users,
> >
> > I am trying to relax WS2 in quantum espresso (QE) by taking elongated
> > cell along c-axis to decouple the periodic images. But the calculations
> > are not converging.
> > The same is happening when I am trying to relax MoTe2 (Molybdenum
> > ditelluride).
> >
> > The calculations are converging when I am not taking elongated along
> > c-axis.
> >
> > I am attaching the input file with the mail. Please help me in this
> regard.
> >
> > Thank you,
> > Ankit Sirohi
> >
> >
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
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> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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