[Pw_forum] magnetic moment with LDA+U

[Matteo Cococcioni]

Hi,

they should be in flib. Otherwise try this:
find ./* |grep tabd

Matteo


On Mon, May 12, 2014 at 6:50 PM, <njudyp at sina.com> wrote:

> Dear all
>
> I use QE 5.0.1 to calculate the electronic property of Silicine. and
> then I want calculate the magnetic property of ribbon of Silicine with
> LSDA. but I can not find the magnetic moment of every atom of Si. I just
> find the total magnetic moment and absolute magnetic moment. my question is
> that how do I find the magnetic moment of every atom under LSDA
> calculation?
>
> the another question is about the LDA+U calculation. I don't find magnetic
> moment on atom Si, so I use LDA+U to calculate the ribbon of Silicne. but I
> can't plus U on Si. because the Si is not on the list which we can plus U.
> I read userguide, that we can modify the set_hubbard_l.f90 and tabd.f90.
> but I don't find the set_hubbard_l.90 in the directory  PW/src. so that I
> can't modify the file. and then I still can not calculate the LDA+U on Si.
> So which file should be modified and add Si on the list like O and N?
>
> however, we often calculate the magnetic property of material. and how to
> find the spin moment and orbital moment in calculation?
>
>
>
> thank you very much!
>
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