[QE-developers] Status of realspace USPP treatment

[Paolo Giannozzi]

On 11/9/2025 4:50 PM, Tobias Klöffel wrote:
> 
> Hi all,
> 
> we are currently looking into HFX with USPP and wonder what's the status
> of the USPP real space implementation.

It works, but it is not very efficient in parallel execution (MPI) and 
no systematic testing has been performed

> Is there a paper out that compares the real space and G space
> implementations in QE? 

Not that I know

> What is the current best practice to use the real space treatment?
> I noticed three input variables:
> tbeta_smoothing
> tq_smoothing
> real_space
> tqr

tqr = use real-space implementation for augmentation charges Q_lm(r)
real_space = as above, for projectors \beta_l(r)
tq_smoothing = use Fourier smoothing to improve the precision of the 
real-space algorithm for augmentation charges Q_lm(r)
tbeta_smoothing = as above, for projectors \beta_l(r)

> Should all of them be enabled?

In principle, they should

> Also there are some notes that ecutfock should work with USPP in the
> code but the code ignores ecutfock for USPP. What's the status of using
> ecutfock with USPP?

I don't think it was ever implemented

Paolo

> 
> Best
> Tobias
> 
> -- 
> Dr. Tobias Klöffel
> =======================================================
> Erlangen National High Performance Computing Center (NHR at FAU)
> Erlangen Regional Computing Center(RRZE)
> Friedrich-Alexander-Universität Erlangen-Nürnberg
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> 91058 Erlangen
> 
> Room: 1.133
> Phone: +49 (0) 9131 / 85 - 20101
> 
> =======================================================
> 
> E-mail: tobias.kloeffel at fau.de
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216