[Pw_forum] LDA+U calculations

[Gianluca Giovannetti]

Dear Gabriele,

i`m new to PW code and i wanted to know how LDA+U works with a non-magnetic
calculation.
Basically how the term U is treated in non-magnetic calculation.
i used "mean-field" as LDA+u is a mean-field solution.

cheers,

G.




On Mon, Feb 22, 2010 at 4:49 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>
> Gianluca Giovannetti wrote:
> > Sorry. it stands for  "mean-field".
>
> I suspected...
>
> So your question is not much clear to me...
>
> PWscf implements standard DFT with the usual approximations to the XC
> functional (LDA,
> GGA,...)
>
> Or are you maybe referring to AMF (around-mean-field) for double counting
> in LDA+U?
>
>
> GS
>
>
> >
> > cheers,
> >
> > Gianluca
> >
> > On Mon, Feb 22, 2010 at 4:19 PM, Gabriele Sclauzero <sclauzer at sissa.it
> > <mailto:sclauzer at sissa.it>> wrote:
> >
> >
> >
> >     Gianluca Giovannetti wrote:
> >      > Dear All,
> >      >
> >      > i`m performing LDA+U calculations on a non magnetic state (NM).
> >      > This is my input file:
> >     [...]
> >      >
> >      > i`m wondering how in PW the MF approximation is enforced in NM
> case.
> >
> >     Please, can you tell me what does MF stand for?
> >
> >
> >     Thanks,
> >
> >
> >     GS
> >
> >
> >      > Can you give me some details?
> >      >
> >      > thank you.
> >      >
> >      > Gianluca
> >      >
> >      >
> >      >
> >
> ------------------------------------------------------------------------
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> >     --
> >
> >
> >     o ------------------------------------------------ o
> >     | Gabriele Sclauzero, PhD Student                  |
> >     | c/o:   SISSA & CNR-INFM Democritos,              |
> >     |        via Beirut 2-4, 34014 Trieste (Italy)     |
> >     | email: sclauzer at sissa.it <mailto:sclauzer at sissa.it>
> >               |
> >     | phone: +39 040 3787 511                          |
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>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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