Dear Meysan, what atomic states the Hubbard correction is applied to can be controlled "by hand". Give a look to set_hubbard_n.f90 and set_hubbard_l.f90 in the Modules directory of the QE distribution. The content is quite self-explanatory. Of course you need to recompile if you change something in any of these routines.
Hope this helps. Matteo On Tue, Jan 3, 2017 at 1:33 PM, meysam pazoki <[email protected]> wrote: > Dear All > Hi! > > Here i have a question regarding the LDA+U method that i couldnt find in > the pw.x help file, > I appreciate if you can assist me for that: > > I am calculating a lanthanide oxide using GGA+U method , i want to apply U > and J Hubbard values just to f electrons and not to the d electrons. > I couldnt find any keyword in pw.x that i can apply the Hubbard parameters > to specific orbitals, i can just set some values however i dont know the > would be considered for which orbitals. > > Can you please clarify for me how to apply U and J Hubbard values just to > f electrons and not to the d electrons. ? > > and also how pw.x apply the Hubbard parameters to different orbitals? Does > it just choose the highest orbital or ..? > > Thanks in advance > Meysam Pazoki > Researcher, Chemistry Department > Uppsala Univerity > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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