[Wien] How to know if the M+2 has a high spin from calculation?

[pieper]

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
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