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.ba...@gmail.com
<mailto:komal.ba...@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*
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
