[Pw_forum] DFT+U calculations

[Cococcioni Matteo]

Dear Eleftheria,

the standard DFT+U implementation has always been available for GGA pseudopotentials (even when it was called with its historical name, LDA+U), because it does not depend, in fact, on the functional you are correcting. The extra piece in the Hamiltonian only needs atomic occupations to be defined and they are with NC, US and even PAW pseudopotentials, independently from the kind of functional used in their construction and in the actual calculation.

If you are referring to the PP-based implemtation of DFT+U (the one introduced/described in PRB 87, 085108 (2013)) I think it also does not depend on the specific PP/functional you are using (otherwise there would be DFT+U PPs) and the code is able to add the correction at run-time, provided atomic integration radii are defined somehow (from the PP file or from input). However, I don’t have experience with this implementation so if you want to have a more precise answer you better ask the authors of the paper.

Regards,

Matteo



On Jan 8, 2018, at 8:14 PM, Eleftheria Gkogkosi <elefthe at mail.ntua.gr<mailto:elefthe at mail.ntua.gr>> wrote:

Hello,

Is DFT+U (formerly known as LDA+U) now expanded to apply to GGA
pseudopotentials?
I have tried this flag with PBE functionals and it helps convergence.
But is this combination acceptable?

--
Eleftheria Gkogkosi

Applied Mathematics & Physics Dept.
National Technical University of Athens
http://users.ntua.gr/elefthe
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************************************************
Matteo Cococcioni
Theory and Simulation of Materials
École Polytechnique Fédérale de Lausanne






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