[Wien] case.inst file -- Europium

[Stefaan Cottenier]

Have a look at the section on tetra in the usersguide. If you put a  
line in case.int which corresponds to the 5d states (how this line  
looks like can only be decided based on the case.qtlup/dn file for  
your compound, see usersguide), then the 5d DOS will be given as one  
of columns in case.dos*. It's integral is given in case.outputtup/dn  
as well. Inspecting the latter for E=E_fermi gives you the 5d  
occupation. It will never be really empty, for Eu inside a solid.

Stefaan

> Thanks for your answer.  I have a follow up question now that I   
> managed to run a spin polarized calculation for Eu doped SrI2.  I   
> can see from the DOS the Eu 4f states (spin up and spin down) but is  
>  there an output file which mentions about the occupation of  
> orbitals  after the SCF run ?  I wanted to check that the 5d states  
> of Eu are  empty.
>
> In the file case.int which is the input for TETRA how do I specify   
> if I have to plot Eu 4f states ?
>
> Thank you.
>
> regards,
> Anurag
>
>
>
> ________________________________
> From: Stefaan Cottenier <stefaan.cottenier at ugent.be>
> To: wien at zeus.theochem.tuwien.ac.at
> Sent: Wednesday, 3 December, 2008 22:32:21
> Subject: Re: [Wien] case.inst file -- Europium
>
>
>> From the periodic table I see that Eu has an electronic
>> configuration of [Xe]4f76s2  so I do not understand why do see the
>> 5d orbitals having a single electron whereas there are only 6
>> electrons in the 4f.  can someone please explain ?
>
> The occupation in case.inst need not to agree with the free atom
> configuration. It is only meant to give a reasonable starting value to
> lstart. The scf cycle will later take care of where exactly to put the
> electrons. Some free configurations (even when they are the ones that
> experimentally appear) make lstart crash. Therefore, the default
> inputs have been verified not to lead to a crash.
>
> Stefaan
>
>
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> Stefaan Cottenier
> Center for Molecular Modeling
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-- 
==== NEW EMAIL ====

Stefaan Cottenier
Center for Molecular Modeling
Ghent University
Proeftuinstraat 86
BE-9000 Gent
Belgium

http://molmod.Ugent.be
email: Stefaan.Cottenier /at/ UGent.be     <===== NEW EMAIL ====