[Wien] spin configuration for charge state

[Peter Blaha]

You can still try and change case.inst. The ionicity will come during scf.

But as I said before, in GGA most likely only ONE state will be reached 
(independent of your start).

You must do GGA+U and you will get a certain state. Save it.

Then modify the density matrix (case.dmatup/dn) (a more readable form is 
printed in case.scfdmup/dn)  by changing the occupations.

On 05/09/2016 12:29 PM, Komal Bapna wrote:
> 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
> <mailto: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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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