[Wien] ionic input lstart

[Peter Blaha]

I'm a little "surprised" by this question !

What do you think is the difference between an atom with Z=25 and 
"name=Fe++" and another atom with Z=25 and name=Mn (or maybe an atom with 
Z=25 and "name=error") ??? 
Only Z and the electronic configuration enters a quantummechanical 
calculation!

TM-cations loose fist their 4s electrons, not their 3d electrons!

lstart is not designed to calculate arbitrary ions. Many of them might be 
unstable (negative ons), some might not converge with the fixed 
convergence scheme in the code. 
In general one saves VERY LITTLE when starting with ionic configurations, 
since free ions are quite different from ions in a solid.
However, if you have a magnetic case, you can save a lot by putting the 
proper (expected) magnetic moments into case.inst. I.e. change the moment 
of the Fe atom (high-spin - low-spin), set the nonmetal moment to zero 
(oxygen),.....

> I am trying to generate ionic  density with lstart,
> namely Fe^+ (3d^5 4s^2). It seems to me that
> after modifying accordingly the case.inst file,
> the Z number in the structure file has to be changed as well,
> that is to 25.
> Unfortunately I couldn't access the original literature
> from Desclaux for the technical details of the lstart program
> and what I observe is that the atomic energy
> calculated for Fe^+ (Z=25) is the same as Mn (Z=25).
> 
> Can anybody suggest me what is wrong in my procedure?
> 
> Thank you for the help.
> 
> Best Regards,
> Leonardo Pisani.
> 
> 
> -------------------------------------------------------
> Leonardo Pisani
> Institut fuer Theoretische Physik
> J.W.Goethe-Universitat Frankfurt
> Max von Laue Strasse 1
> 60438 Frankfurt am Main
> Germany
> 
> Phone: +49 (69) 798-47828
> Fax:   +49 (69) 798-47832
> E-mail: pisani at itp.uni-frankfurt.de
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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