[Pw_forum] Constrained U calculations

[Matteo Cococcioni]

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
>
>
>       
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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
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