Hi,<br>Sorry about that :)<br>Yes the input works, but the optimized geometry is incorrect.<br>These are the final coordinates:<br><br><span style="font-family: courier new,monospace;"> 8</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> i = 72, E = 0.2638541384</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> Li 2.2674152132 1.3155140039 0.2987393986</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> C 3.3590013886 1.9823251507 -0.9164008569</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> H 3.6097981751 2.8888809997 -0.7261006065</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> H 3.5705330774 1.3478202799 -1.6046025482</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> C 3.3864671826 0.5175622953 1.6286210460</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> H 3.1851429025 1.0348095633 2.4790434379</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> H 4.2950275162 0.7570619604 1.1780826218</span><br style="font-family: courier new,monospace;">
<span style="font-family: courier new,monospace;"> H 3.1507210705 -0.4701609666 1.6067481922</span><br><br><br><div class="gmail_quote">On Tue, Sep 15, 2009 at 2:02 PM, Teodoro Laino <span dir="ltr"><<a href="mailto:teodor...@gmail.com">teodor...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
could you specify which kind of problem you have? I have my crystal ball<br>
broken today..<br>
<br>
(I checked right now and your input file works perfectly both in serial<br>
and parallel..optimize or debugged)<br>
Teo<br>
<div><div></div><div class="h5"><br>
Marius Retegan wrote:<br>
> Hello,<br>
> I'm having some problem running semiempirical calculations with the<br>
> latest cvs version of the code. The input attached to the e-mail is<br>
> that of a simple geometry optimization of EtLi with PM6, that is<br>
> working with a previous version (CP2K| Last CVS entry<br>
> xray_diffraction.F/1.25/Wed Feb 4 08:44:19 2009), but not with the<br>
> latest cvs code.<br>
> Any ideas?<br>
> Marius<br>
><br>
> ><br>
<br>
<br>
</div></div><br>
</blockquote></div><br>