[Wien] Ls - HS

[Peter Blaha]

Use runsp_c_lapw to obtain the non-magnetic solution (or runfsm -m xxx 
when you want a low-moment FM state).

Defining just different starting configuration may or may not lead to a 
desired self-consistent solution. This depends on the particular system 
and the way the scf-cycle proceeds.

bothina hamad schrieb:
> Daer Wien users,
>                 I'm trying to calculate the possible low-spin and high-spin states of La0.75Sr0.25CoO3 compound. In order to define the Low spin , I modified the case.inst file so the up and down spin of Co d-orbitals are equal, also for the case of high spin I put the maximum number of unpaired electrons.
> See the files below:
> Low spin
> ----------
> Co
> Ar 3  
> 3, 2,2.0  N
> 3, 2,2.0  N
> 3,-3,1.5  N
> 3,-3,1.5  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> 
> 
> High Spin
> ----------------
> 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
> 
> 
> 
> But In both cases I got a moment of 3.14 mb on the Co atom.
> 
> So what do you think is wrong, here?
> 
> Thanks in advance
> Bothina
> 
> 
> 
> 
> 
>       
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------