[QE-users] Speed up force calculations

[Prasenjit Ghosh]

Dear Iurii,
I am using 'ortho-atomic' projectors.
If I shift to 'atomic', I need to recalculate everything, right?
Prasenjit


On Wed, Aug 6, 2025 at 6:01 PM Timrov Iurii <iurii.timrov at psi.ch> wrote:

> Dear Prasenjit,
>
> Are you using 'atomic' or 'ortho-atomic' projectors in PBE+U? The former
> is much faster for computing Hubbard forces and stresses, but less accurate
> (from our experience).
>
> HTH
>
> Iurii
>
> ----------------------------------------------------------
> Dr. Iurii TIMROV
> Tenure-track scientist
> Laboratory for Materials Simulations (LMS)
> Paul Scherrer Institut (PSI)
> CH-5232 Villigen, Switzerland
> +41 56 310 62 14
> https://www.psi.ch/en/lms/people/iurii-timrov
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Prasenjit Ghosh via users <users at lists.quantum-espresso.org>
> *Sent:* Wednesday, August 6, 2025 14:05
> *To:* users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> *Subject:* [QE-users] Speed up force calculations
>
> Dear all,
>
> I am performing a "relax" calculation with QE 7.3.1 using PBE+U.
> The system has 576 atoms (2920 electrons).
> I am running this calculation on our supercomputer using 6 nodes (288
> cores). Each node has two Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz and
> 192 GB RAM.
> QE has been compiled with intel compilers.
>
> While a scf cycle completes in a reasonable time frame (~1 hour), force
> calculation at the end of each scf cycle takes about 5.5 hours.
>
> I was wondering if there is any way, without increasing the number of
> cores, to speed up the force calculations.
>
> Waiting for your suggestions.
>
> With regards,
> Prasenjit Ghosh
> IISER Pune
>
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