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

[Gianluca Giovannetti]

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> 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>.
>>
>>
>> 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
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100218/f890703e/attachment-0001.htm