Re: [Wien] LDA+U and external magnetic field

[Bin Shao]

Dear Gavin Abo,

Thank you very much!

Best,

Bin

On Sat, Aug 1, 2015 at 1:06 AM, Gavin Abo  wrote:

> If you are trying to combine the LDA+U (nmod = 1) and external magnetic
> field (nmod = 3) option of orb, I believe that you still cannot do that
> without hacking the code:
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05180.html
>
> http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/lda-u-external-field
> (or
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000970.html
> )
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-January/001820.html
>
>
> On 7/31/2015 1:10 AM, Bin Shao wrote:
>
> Dear all,
>
> I intend to calculated the split of f-band in the external magnetic field.
> Normally, the Hubbard U should be applied to the f-orbital. So how to
> achieve LDA+U and the external magnetic field in a single scf calculation?
>
> Best,
>
> Bin
>
> --
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1...@gmail.com
>
>
> ___
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>
>


-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com
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Re: [Wien] LDA+U and external magnetic field

[Gavin Abo]

If you are trying to combine the LDA+U (nmod = 1) and external magnetic 
field (nmod = 3) option of orb, I believe that you still cannot do that 
without hacking the code:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05180.html
http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/lda-u-external-field 
(or 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000970.html )

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-January/001820.html

On 7/31/2015 1:10 AM, Bin Shao wrote:

Dear all,

I intend to calculated the split of f-band in the external magnetic 
field. Normally, the Hubbard U should be applied to the f-orbital. So 
how to achieve LDA+U and the external magnetic field in a single scf 
calculation?


Best,

Bin

--
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1...@gmail.com 
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