On Fri, May 22, 2015 at 9:51 AM, Mostafa Youssef <[email protected]> wrote:
Is there a fundamental reason for why smearing should not be used with > Berry phase calculations, or is it possible to modify PWscf to accept > smearing? > the latter you said. Unfortunately there are many pieces of code on Berry phases, electric fields, orbital magnetization, that have been written having in mind spinless insulators with all bands filled only, and never generalized. However, it seems to me, at a quick glance to PW/src/bp_c_phase.f90, that you can compute Berry phases with smearing, as long as the final result is insulating. > > (2) I recall Prof. Giannozzi in this mailing list mentioned that DFT+U is > not tested with Berry phase calculations. > I don't remember anything about DFT+U and Berry phases, but I don't see any obvious reasons why these two options shouldn't work together. The total energies that PWscf outputs in finite electric field > calculations are in fact electric enthalpies. One could check that the ( > Harris-Foulkes estimate + (total dipole x field)) is the what PWscf > prints as the total energy. I think it would be nice to designate this > output as the electric enthalpy especially that this will be consistent > with what PWscf prints out for calculations under pressure. I'll leave this point to people interested in calculations under electric field Paolo
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
