[Wien] Re: -Wien- Symmetry changed during geometry optimization

[buero at luitz.at]

On Fri, 18 Mar 2005, EB Lombardi wrote:

> 1.  I also used StructGen of w2web to remove atom 6. Structgen seems to 
> have a bug: on removing atom 6, all Z values are inherited from the 
> previous atom

Dear Enrico !

Thank you for this hint.

In file $WIENROOT/SRC_w2web/htdocs/util/structgen.pl
line 341 is missing and should read:

       $s_zz[$i] = $s_zz[$ni];

As usual this bugfix will be included in the next version.

Best
   Joachim

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