[Wien] ionic input lstart

[Leonardo Pisani]

Dear Wien users,

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.


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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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