ACFDT-RPA calculations with PBE+U orbitals

[william_watson]

Hi Alexey,

Sorry for not responding sooner. My calculations have been running with NOMEGA=24 therefore I do not require a patch to operate at higher values, but thank you for offering to do so. And my systems are metallic so the setup is correct.

I am having some issues with my ACFDT-RPA runs using PBE+U orbitals e.g. results inconsistent with standard EOS calculations, identifying double minima or linear decrease in energy within my chosen lattice parameter range (typically 0.97a to 1.03a where a is lattice parameter). Would you advise against using GGA+U orbitals in this application?

Thanks,

Will

[alexey.tal]

Hi Will,

I think this question no longer corresponds to the original topic of the thread, and I suggest that we split it into a separate discussion.

In general, I do not see any problem with using PBE+U orbitals as a starting point for ACFDT-RPA calculations. If you obtain inconsistent results with ACFDT@PBE+U, I would first check whether you get a reasonable EOS using plain PBE+U and ACFDT@PBE, just to make sure that there is no mistake in the calculation itself.

Best regards,
Alexey