[QE-users] Meta-GGA consistent pseudopotentials

[Pietro Davide Delugas]

Dear Mark,

That's great. I am also working on this. It would be great to have some help and company.If you are interested, please write offline so we can organize ourselves.

Looking forward to hearing from you,

 Pietro


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Slot, M. (Mark, Student M-AP) <m.slot-2 at student.utwente.nl>
Sent: Monday, December 8, 2025 15:16
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Meta-GGA consistent pseudopotentials

Dear all,

I am currently working on enabling meta-GGA pseudopotentials in QE by incorporating the core-region kinetic energy density into the SCF calculations. The latest developers’ version of QE already provides the foundation for this: read_upf_new.f90 now reads and allocates the core kinetic energy density from the pseudopotential file.

What remains, as far as I understand, is to interpolate this quantity onto the real-space grid used for the DFT calculation and then superimpose it on the valence kinetic energy density. This seems like a relatively straightforward modification, but as someone still inexperienced with the pw.x source code, I am unsure where these changes should be implemented.

Could someone point me in the right direction or offer guidance on how to proceed?

Kind regards,
Mark Slot
Master’s Student, Applied Physics
Computational Chemical Physics
University of Twente


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