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<p class="elementToProof" style="margin-top: 1em; margin-bottom: 1em;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Dear Mark,</span></p>
<p class="elementToProof" style="margin-top: 1em; margin-bottom: 1em;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">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. </span></p>
<p class="elementToProof" style="margin-top: 1em; margin-bottom: 1em;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">Looking forward to hearing from you, </span></p>
<p class="elementToProof" style="margin-top: 1em; margin-bottom: 1em;"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"> Pietro</span></p>
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<b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Slot, M. (Mark, Student M-AP) <m.slot-2@student.utwente.nl><br>
<b>Sent:</b> Monday, December 8, 2025 15:16<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Meta-GGA consistent pseudopotentials</div>
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Dear all,</div>
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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.</div>
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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.</div>
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Could someone point me in the right direction or offer guidance on how to proceed?</div>
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Kind regards,</div>
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Mark Slot</div>
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Master’s Student, Applied Physics</div>
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Computational Chemical Physics</div>
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University of Twente</div>
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