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 <mailto:binshao1...@gmail.com>
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