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 <[email protected]>
Reply-To: A Mailing list for WIEN2k users <[email protected]>
To: [email protected]
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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