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

[Matteo Cococcioni]

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
>
>
>
>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>