[Wien] Ls - HS

[Stefaan Cottenier]

Search the usersguide for runfsm_lapw (fixed spin moment). Another way  
to stabilize different spin configurations is to use LDA+U with  
different density matrices as input and use -orbc for the first few  
iterations -- see the usersguide for -orbc.

Stefaan


> 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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>



-- 
Stefaan Cottenier
Computational Materials Engineering (CME) &
Institute for Minerals Engineering (GHI)&
Center for Computational Engineering Science (CCES) &
Jülich-Aachen Research Alliance (JARA)
RWTH Aachen University
Mauerstrasse 5
DE-52064 Aachen
Germany

e-mail: stefaan.cottenier at fys.kuleuven.be (preferred)
         cottenier at ghi.rwth-aachen.de (avoid)


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