Dear Ali, to apply the localized perturbation you don't need extra features. you just need to set Hubbard_alpha to some finite (small) value in the input of pwscf. You need, however, some post-processing codes to extract U from your calculations. these are contained in a Vlab tutorial linked from the webpage of quantum-espresso.
Hope this helps. Matteo Ali Tavana wrote: > Dear all, > > I want to calculate ab initio, the Hubbard U, used in the LSDA+U > calculations. The linear response method mentioned in the Cococcioni et al.'s > paper seems to be a non-standard method for QE. I mean specially the > application of localized perturbation (Delta V) needs some thing to be done > by other tools. So my question is that is there any other method of U > calculation (non-LR) already examined with QE or is using the traditional LR > method much simpler than what I supposed it to be? > > Thanks, > Ali > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
