to set up the scf calculation do the following: run the scf calculation w/o LDA+U, save the potential run poormanwanier, this will build the WF run again scf calculation, with projections from file this build the scf potential with LDA+U and pmwf, save it
now run non-selfconsistent calculculation with the desired k-points from the scf potential w/o LDA+U, this generate wavefunctions needed to build the WF run poormanwannier to get the corresponding WF run non-selfconsistent calculculation reading projectors from file and scf potential from the calculation WITH LDA+U and pmwf.... not very straighforward but it should work. stefano Malgorzata Wierzbowska (Peressi Maria) wrote: > > > How to perform nscf calculation for LDA+U > with poormanwannier projectors? > > Anybody has already written a routine for the > generation of the projectors for each k-point > on the desired line with a proper whole-BZ sampling > for the wannier transformation? > > Gosia > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
