[Pw_forum] LDA+U calculations to get U and J

[Gianluca Giovannetti]

great!
thank you.

Gianluca

On Thu, Feb 18, 2010 at 3:49 PM, Matteo Cococcioni <matteo at umn.edu> wrote:

>
> search for the string:
>
> CHI0^-1 - CHI^-1 Matrix
>
> after the second one there is a list of them (obviously not in matricial
> form anymore).
>
> Matteo
>
>
>
> Gianluca Giovannetti wrote:
> > Dear Matteo,
> >
> > thank you for the files.
> >
> > In Umat_nio.5.5.5.out i cannot find the value of U estrapolated.
> > do i need some post-processing?
> >
> > cheers,
> >
> > Gianluca
> >
> > On Thu, Feb 18, 2010 at 12:39 AM, Matteo Cococcioni <matteo at umn.edu
> > <mailto:matteo at umn.edu>> wrote:
> >
> >
> >     Hi Gianluca,
> >
> >     I seem to remember it didn't make any difference. attached please
> >     find a tar file with an example of calculation of U of NiO.
> >
> >     Matteo
> >
> >
> >     Gianluca Giovannetti wrote:
> >
> >         Dear Matteo,
> >
> >         i had a look to the NiO example at the link:
> >
> >
> http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf
> >
> >         There, one can find the possibility to look at magnetic system
> >         with the flag "magn" in the file resp_mat.in
> >         <http://resp_mat.in> <http://resp_mat.in>.
> >
> >
> >         However resp_mat.f90 has not such variable in the file.
> >         do i think it wrong?
> >
> >         thank you.
> >
> >         Gianluca
> >
> >
> >
> >
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