[Wien] spin configuration for charge state

[tran at theochem.tuwien.ac.at]

Hi,

I think it is not possible to generate "ionic" electron density with
lstart/dstart. Charge transfer is something that will occur
during SCF iterations.

F. Tran

On Friday 2016-05-06 11:48, Komal Bapna wrote:

>Date: Fri, 6 May 2016 11:48:57
>From: Komal Bapna <komal.bapna at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] spin configuration for charge state
>
>
>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 sys
>tem. 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 fro
>m .inst file now. 
>
>Please suggest me how to give spin state for Co4+ for this system.
>
>
>Thanks
>
>
>--
>Komal
>
>
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