In a spin-polarized calculation, both, the spin-up and the spin-dn
densities are used when running x lapw5 -up/dn. Depending on the flag
"ADD" or "SUB" it will then calculate:
up +/- dn-density (or dn +/- up), and this is of course NOT spherical
symmetric for an Fe2+ ion.
You can mv case.clmvaldn case.clmvaldn_save and then
x lapw5 -up
will plot solely the spin-up density.
On 06/04/2013 08:03 AM, 王静 wrote:
> Hi! there,
>
> I am doing some calculations about Fe2+. The DOS plot indicates the spin
> down channel is full-filled by five d-electrons and the spin up channel is
> occupied by the sixth one. The charge density has been drawn by Xcrysden. In
> my opinion, the spin down channel should be a perfect ball since it has five
> d-electrons. In fact, as in the attached file(the unit cell is not give
> because the size is too large to be uploaded), it does not. In the
> calculation, the density flag is SCF density, spin flag is spin density, the
> Norm flag is valence density and Debug Flag is no debug.
> Did I misunderstand something? Any suggestions would be appreciated.
>
> Thanks very much!
>
> WANG jing
> wangjingj...@ciac.jl.cn
> 2013-06-04
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: bl...@theochem.tuwien.ac.at WWW:
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