In an GGA+U calculation you can manipulate case.dmatup/dn and specify
occupations as you like. (Note, this will most likely also involve
off-diagonal elements because you need to form "real-spherical
harmonics" out of the complex dmats).
Then run x orb -up/dn (producing case.vorbup/dn
runsp -orbc
makes a constraint calculations with fixed orbital potentials. However,
there is no guarantee that this leads then the the desired occupancy !!
All it does is: it will lower the potential of the occupied orbitals and
if this shift is large enough, it may work.
after scf you can use
x lapwdm -up/dn to create new case.damt (and check if this has the
desired occupation). Eventually afterwards you continue with
runsp -orb
to see if this configuration remains (meta-)stable or if the dmats
change back to something differently ...
--------------------
Alternatively, you can treat 4f electrons as "core" with a specific
number of 4f electrons. I think there is some description by P.Novak on
the web for this. (I would not recommend this)
On 07/16/2015 09:55 AM, Bin Shao wrote:
Dear all,
I want to calculate an excited state of Er ion and need to set the
occupation number of f electron. Can we achieve it in Wien2k? Since the
orbital occupations are expressed into a spherical harmonics basis, can
we set them manually and do a constrained DFT calculation?
any comments will be appreciated and thank you in advance,
Best regards,
Bin Shao
--
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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