[Wien] charge density analysis

[Peter Blaha]

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
> 　　　　　　　　wangjingjing at 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
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW:
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