No, Wien2k probably won't 'determine alone which spin state is energetically more stable'.

States with different spin configurations (PM, FM, AF, ...) frequently have small differences in total energy but large differences in their electronic configuration. Due to this the scf cycle tends to converge in local minima associated with the starting configuration. Thats why you should set different spin configurations in lstart and see where the scf cycle leads you. The solution with lowest total energy is what you seek.


For your low/high spin configuration this might be enough. There are more complicated cases where you may have to guide the scf to the correct symmetry by populating the density matrices accordingly - this has been discussed in the mailing list a lot - see also option -orbc in the UG.

Good luck

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 27.08.2017 13:06, schrieb Abderrahmane Reggad:
Hello again

I have found in the literature that the spin state configuration is
like the magnetic configuration. So we have to make 2 calculations:
one for the high spin configuration and another one for the low spin
configuration and we look after for the configuration more
energetically stable.

I want to know if the things are so in the wien2k code or it behaves
differently and can determine alone which spin state is the more
energetically stable.

Best regards
_______________________________________________
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
_______________________________________________
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

Reply via email to