[QE-developers] Inquiry regarding DFT+U support for dynamical quadrupole calculations in ph.x

[dehghani]

Dear Quantum ESPRESSO developers

I am writing to inquire about the support for DFT+U in the ph.x 
multipole implementation.

I have successfully calculated dynamical quadrupoles using standard DFT, 
following the "ph_multipole" example in the test-suite folder of version 
7.5. However, when I attempt the same calculation using DFT+U, the code 
completes the SCF calculation for the first mode and successfully 
generates the fildvscf file, but it subsequently terminates with an I/O 
error while reading the dwf files, failing to generate fildrho.

Based on my review of the literature (e.g., Phys. Rev. B 110, 094306), I 
suspect that the implementation of charge density derivatives may not 
yet be extended to the DFT+U framework. Could you please confirm if 
DFT+U is supported for these calculations, or if there are known 
limitations regarding the response to charge density in this context?

Thank you for your time and for the support you provide to the 
community.

Best regards,
Mohammad Dehghani

-- 
Dr. rer. nat. Mohammad Dehghani
Institute for Microelectronics, Vienna Technical University (TU Wien)
Gußhausstraße 27-29/E360, 1040 Vienna, Austria
Email: dehghani at iue.tuwien.ac.at
Web: https://www.iue.tuwien.ac.at/staff/dehghani