[WIEN] Effective U calculation (Novak note)

[Dirk Johrendt]

Dear WIEN users,

has anyone tried to reproduce the calculation of the effective U according to
the procedure given by Madsen and Novak (thank you for this!)?

I am using the newest Wien2k_05.4

Everything works fine for lapw0, lapw1,lapw2, but then I have always
problems with lcore, which  stops with the following error message:

'CORE' - NSTOP= 362 positive eigenvalue for  3D* Atom:   0 Ni1
'CORE' - Try to apply a potential shift in case.inc

The case.inc already contains a potential shift of 5.00 for Ni1, therefore
the last advice seems not to be useful.

Can anyone help me to fix this problem?

Thank you
Dirk



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   Prof. Dr. Dirk Johrendt
   Ludwig-Maximilians-Universität München
   Department Chemie
   Butenandtstr. 5-13 (Haus D)
   81377 München (Germany)
   Tel. +49 (0)89 2180-77430
   Fax +49 (0)89 2180-77431
   E-mail dirk.johrendt at cup.uni-muenchen.de
   http://www.chemie.uni-muenchen.de/ac/johrendt/index.html
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