[QE-users] Why my material do not get optimized with vc-relax using HSE?

[Abiodun Odusanya]

Good day,

I would like to know if converged structural parameters using a norm
conserving potential can be used for a pbe scf calculation if it's
difficult to have the structure converge with a pbe pp.

My structure converges faster with a norm conserving potential but there a
cases when I need to run calculations with pbe pp.

Abiodun Odusanya

Graduate Assistant of Mechanical Engineering

North Carolina A & T State University

1601 East Market Street

Greensboro, NC 27411

On Mon, Jul 3, 2023, 9:34 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Find the equilibrium lattice parameter "the old way", that is, with a
> E(V) equation of state. There is something wrong with exact-exchange stress
>
> Paolo
>
> On 7/3/23 13:17, NAIMI SALMA wrote:
> >
> > I tried so many times to do a vc-relax calculation to my material with
> > Quantum ESPRESSO . But the material is not converging when using hybrid
> > functional like HSE, I do not get the block :
> >
> > ``` Begin final coordinates
> >       End final coordinates```
> >
> > How can I solve this problem please?
> >
> > PS: I attached the input file. I can't attach the output because it's
> > too big so I attached also a file that contains the development of
> > unit-cell volume, extracted from the output file.
> >
> >
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> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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