[QE-users] Relax calculation with meta-gga r2SCAN+rVV10

[Claudio Antonio Perottoni]

Dear Michele,
We have faced similar difficulties with the SCAN+rVV10 functional (see
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg36102.html).
You may consider changing the PP, with particular attention to the radial
grid (see https://doi.org/10.1063/5.0121187).
Best wishes,
Claudio

--

Claudio A. Perottoni

Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil



On Fri, Dec 6, 2024 at 12:12 PM Michele Re Fiorentin <
michele.refiorentin at polito.it> wrote:

> Dear QE developers and users,
>
> I’m running GPU-accelerated QE 7.3.1 (on the CINECA LEONARDO cluster) to
> perform the relaxation of an MoTe2 bilayer using the r2scan meta-gga
> functional + rVV10 through Libxc:
>
> input_dft='XC-000i-000i-000i-000i-497L-498L-rvv10'
>
> SCF calculations do not pose any problem and convergence can be achieved
> without issues. However, relax calculations do not converge and energy and
> forces start oscillating. Moreover, several bfgs steps give energy_new >
> energy_old. I’ve increased the cutoff value to ensure force convergence and
> also reduced the trust_radius to decrease the ionic displacements,
> unfortunately to no avail.
> I know that meta-gga functionals can be tricky, I was wondering if you
> have any suggestions to solve this problem.
> I’ve attached the input/output of the relax calculation.
>
> Thank you very much for your attention and help.
> Best,
>
>
>
> Michele
>
>
>
>
> --
> Michele Re Fiorentin, PhD
>
> Department of Applied Science and Technology (DISAT)
> Politecnico di Torino
> corso Duca degli Abruzzi 24, 10129 Torino (Italy)
> tel: +39 0110904333
>

-- 
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