[QE-developers] Status of realspace USPP treatment

[Tobias Klöffel]

Hi all,

we are currently looking into HFX with USPP and wonder what's the status 
of the USPP real space implementation.
Is there a paper out that compares the real space and G space 
implementations in QE? What is the current best practice to use the real 
space treatment?
I noticed three input variables:
tbeta_smoothing
tq_smoothing
real_space
tqr

Should all of them be enabled?

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?


Best
Tobias

-- 
Dr. Tobias Klöffel
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Erlangen National High Performance Computing Center (NHR at FAU)
Erlangen Regional Computing Center(RRZE)
Friedrich-Alexander-Universität Erlangen-Nürnberg
Martensstr. 1
91058 Erlangen

Room: 1.133
Phone: +49 (0) 9131 / 85 - 20101

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E-mail: tobias.kloeffel at fau.de