[Wien] case.inst file -- Europium

[Anurag Chaudhry]

Hello Dr. Cottenier,

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
Ghent University
Proeftuinstraat 86
BE-9000 Gent
Belgium

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

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