After x supercell you must modify the resulting struct file.
Possible modifications depend on the purpose of your supercell
calculations, eg. replace/remove an atom (or mark one with labelling
an atom as eg. Ti1, eventually after splitting equivalent
positions); or displace some atoms, .
Dear Changlin Zheng,
I think the second method you mention will not work, since the MIP
depends on the type of surface. The charge distribution of the surface
will change the Coulomb potential in the vacuum and hence the zero point
of the Coulomb potential (See for example the paper of Kim et
Dear Wien2k Users,
The Wien2k in the particular case of tungsten automatically generates next
case.inst file.
***
W
Xe 5
4, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,4.0 N
5, 2,2.0 N
5, 2,1.0 N
5,-3,1.0 N
5,-3,0.0 N
6,-1,1.0 N
6,-1,1.0 N
End of Input
End
The Wien2k in the particular case of tungsten automatically generates next
case.inst file.
***
W
Xe 5
4, 3,3.0 N
4, 3,3.0 N
4,-4,4.0 N
4,-4,4.0 N
5, 2,2.0 N
5, 2,1.0 N
5,-3,1.0 N
5,-3,0.0 N
6,-1,1.0 N
6,-1,1.0 N
End of Input
End of
Thanks for the explanations, but the magnetic moment of tungsten in the
ground state
should be zero in the contrast with occupation of the d-orbital's in
case.inst.
What is the reason of that.
Oleg.
- Original Message -
From: Stefaan Cottenier stefaan.cotten...@fys.kuleuven.be
To: A
Thanks for the explanations, but the magnetic moment of tungsten in the
ground state
should be zero in the contrast with occupation of the d-orbital's in
case.inst.
What is the reason of that.
You're probably confusing spin moment (S) and total moment (J). For a
d-orbital with 4
For a difference density you have to subtract exactly those states which
you have in your valence density.
One can influence this by Emin when running lapw2, or in the case.inst
file (putting manually P for selected states).
By default, Sn 4s,4p and O 2s,2p will be in the atomic density
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