[Wien] spin configuration for charge state

[Komal Bapna]

Sir,

Its true that we can not generate "ionic" electron density with
lstart/dstart. When I tried to modify .inst file according to the Co4+
ionic state, it showed error.

My query is that how can we generate spin state configuration for such
an ionic state, it spin states for Co and Co4+ are different and
accordingly the magnetic moments.


Please suggest.


Thanks


On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.bapna at gmail.com> wrote:

> Dear Wien users
>
> I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create:
>    (a) High-spin configuration
>    (b) Intermediate spin configuration
>    (c) Low-spin configuration
> for the given Co atoms in the .inst file as
>
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,3.0  N
> 3,-3,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N   (for HS state)
> and
> Co
> Ar 3
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,2.0  N
> 3,-3,1.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N  (for IS state)
>
>
> But my query is that .inst file takes Co as neutral atom (9
> electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed from .inst file now.
>
> Please suggest me how to give spin state for Co4+ for this system.
>
>
> Thanks
>
>
>
> --
> *Komal*
>



-- 
*Komal*
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