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.ba...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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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