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Thank you for the immediate response.<br><br>
The calculations of Cu20 were performed with standard input taken from
SRC_templates.<br>
We changed only the theta-phi range. The Cu2O.struct and Cu2O.inaim files
are attached.<br><br>
However, several other (simple) cases didn't work at all. For instance
NaCl, where the new<br>
aim code stops with ":NSTEP gt maxfoll" . I increased maxfoll
in param.inc to 20000, but<br>
this changes nothing. I also attach the (standard) input. Again no
problems with the old code.<br><br>
If the new code requires other or adjusted input parameters, it would be
nice to change the case.inaim <br>
in SRC_template of WIEN2k_06 appropriately.<br><br>
Thank you again<br><br>
Regards<br>
Dirk<br>
<br>
<x-sigsep><p></x-sigsep>
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-----------------------------------------------------------------<br>
</font> Prof. Dr. Dirk
Johrendt<x-tab> </x-tab><x-tab>
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Ludwig-Maximilians-Universität
München<x-tab> </x-tab><br>
Department Chemie<br>
Butenandtstr. 5-13 (Haus D)<br>
81377 München (Germany)<br>
Tel. +49 (0)89 2180-77430<br>
Fax +49 (0)89 2180-77431<br>
E-mail dirk.johrendt@cup.uni-muenchen.de<br>
<a href="http://www.chemie.uni-muenchen.de/ac/johrendt/index.html" eudora="autourl">
http://www.chemie.uni-muenchen.de/ac/johrendt/index.html<br>
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