<div>Thanks a lot for your suggestions, I tried reducing RMT using strmt until PORT won&#39;t crash (I set 5% for twice). After a while of min_lapw, PORT seems to work at last! However, when I try to compare the generalized structure with that one given in the userguide, I found discrepancy:
</div>
<div>&nbsp;</div>
<div>Lattice constant:</div>
<div>a&nbsp; 8.682 bohr, b&nbsp; 8.682 bohr, c 8.682 bohr</div>
<div>alpha&nbsp;= beta = gamma = 90 degree</div>
<div>&nbsp;</div>
<div>Atom one : Ti&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z=22&nbsp;&nbsp;&nbsp; RMT = 1.74</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos 1:&nbsp; x= 0&nbsp;&nbsp; y= 0&nbsp;&nbsp; z=0</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos&nbsp;2:&nbsp; x=0.5 y=0.5&nbsp; z=0.5</div>
<div>&nbsp;</div>
<div>Atom two : O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z=8.0&nbsp;&nbsp; RMT=1.54</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos&nbsp; 1:&nbsp; x=0.27875333&nbsp;&nbsp;&nbsp; y=0.27875333&nbsp;&nbsp; z=0</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos&nbsp; 2:&nbsp; x=0.72124667&nbsp;&nbsp;&nbsp;y=0.72124667&nbsp; z=0</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos&nbsp; 3:&nbsp; x=0.22124667&nbsp;&nbsp; y=0.77875333&nbsp; z=0.5</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Pos&nbsp;&nbsp;4:&nbsp; x=0.77875333&nbsp;&nbsp; y=0.22124667&nbsp; z=0.5</div>
<div>&nbsp;</div>
<div>Above is what I got for the optimized lattice parameters. However, as introduced in the userguide, </div>
<div>&nbsp;</div>
<div>&quot;The final structural parameter of the O-atom should be close to x=0.304, which compares well with<br>the experimental x=0.305.&quot; </div>
<div>&nbsp;</div>
<div>Seems that there is still difference between what I got and the truth althought my calculations seemed to work. Could you please help me with this? Thanks a lot!!!</div>
<div>&nbsp;</div>
<div>The last few lines of ENE and FGL in the *mini file are:</div>
<div>&nbsp;</div>
<div>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4017.481807&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4017.485916&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4017.486922
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <br>:ENE&nbsp; : ********** TOTAL ENERGY IN Ry =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4017.487856</div>
<div>&nbsp;</div>
<div>:FGL001:&nbsp;&nbsp; 1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -13.829594058&nbsp;&nbsp; -13.829594058&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL001:&nbsp;&nbsp; 1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 
0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -16.184259577&nbsp;&nbsp; -16.184259577&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL001:&nbsp;&nbsp; 1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
9.458260054&nbsp;&nbsp;&nbsp;&nbsp; 9.458260054&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL001:&nbsp;&nbsp; 1.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t<br>:FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.734683926&nbsp;&nbsp;&nbsp; -0.734683926&nbsp;&nbsp;&nbsp;&nbsp; 0.000000000 t</div>
<div>&nbsp;</div>
<div>Best Wishes,</div>
<div>Sincerely yours,</div>
<div>Bo Qiu</div>
<div><br><br>&nbsp;</div>
<div><span class="gmail_quote">On 10/14/07, <b class="gmail_sendername">Laurence Marks</b> &lt;<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>&gt; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Ignore the warning. It is better to use setrmt to adjust the RMT&#39;s for<br>you until you are more familiar with how the code works.
<br><br>On 10/14/07, Bo Qiu &lt;<a href="mailto:200210qb@gmail.com">200210qb@gmail.com</a>&gt; wrote:<br>&gt; Thanks very much for your reply!<br>&gt;<br>&gt; The structure file I&#39;m using is exactly the same as that one in the
<br>&gt; userguide:<br>&gt;<br>&gt; TiO2:<br>&gt; Lattice :<br>&gt; Spacegroup :&nbsp;&nbsp;136_P42/mnm_<br>&gt;<br>&gt; Splitting of equivalent positions not available.<br>&gt; To split you must select a lattice type&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&lt;--why? I thought the
<br>&gt; equivalent ones have already been splitted.<br>&gt;<br>&gt; Lattice constant:<br>&gt; a&nbsp;&nbsp;8.682 bohr, b&nbsp;&nbsp;8.682 bohr, c 8.682 bohr<br>&gt; alpha = beta = gamma = 90 degree<br>&gt;<br>&gt; Atom one : Ti&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z=22&nbsp;&nbsp;&nbsp;&nbsp;RMT = 
2.00<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos 1:&nbsp;&nbsp;x= 0&nbsp;&nbsp; y= 0&nbsp;&nbsp; z=0<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos 2:&nbsp;&nbsp;x=0.5 y=0.5&nbsp;&nbsp;z=0.5<br>&gt;<br>&gt; Atom two : O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Z=8.0&nbsp;&nbsp; RMT=1.6<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos&nbsp;&nbsp;1:&nbsp;&nbsp;x=0.3&nbsp;&nbsp; y=0.3&nbsp;&nbsp;z=0<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos&nbsp;&nbsp;2:&nbsp;&nbsp;x=0.7&nbsp;&nbsp; y=0.7&nbsp;&nbsp;z=0<br>
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos&nbsp;&nbsp;3:&nbsp;&nbsp;x=0.2&nbsp;&nbsp; y=0.8&nbsp;&nbsp;z=0.5<br>&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Pos&nbsp;&nbsp;4:&nbsp;&nbsp;x=0.8&nbsp;&nbsp; y=0.2&nbsp;&nbsp;z=0.5<br>&gt;<br>&gt; After I saved the structure, I didn&#39;t press<br>&gt; &quot;set automatically RMT and continue editing&quot; because I want to follow the
<br>&gt; RMT value in the userguide. Then I cleaned up and initialize the calculation<br>&gt; and so on... that&#39;s what I have done.<br>&gt;<br>&gt; I followed your suggestions and reduced the RMT :&nbsp;&nbsp;Ti : from 2.0--&gt;
1.8<br>&gt; O:&nbsp;&nbsp;from 1.6--&gt; 1.5, however, when I initialize the calculation and right<br>&gt; after the &quot;x lstart&quot; step, there is a warning saying:<br>&gt;<br>&gt; WARNING !!!! For good atomic total energies you
<br>&gt; Check try.outputst for which atom/states the core-leakage occurs and rerun<br>&gt; lstart with lower core-seperation energy (or increase RMT)<br>&gt;<br>&gt; Should I increase the RMT again? Thanks a lot again!!!
<br>&gt;<br>&gt; Best Wishes!<br>&gt; Sincerely yours,<br>&gt;<br>&gt; Bo Qiu<br>&gt;<br>&gt;<br>&gt; On 10/14/07, Laurence Marks &lt;<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>&gt; wrote:<br>&gt; &gt; Too large RMT (not too small, a typo). Either give a larger reduction
<br>&gt; &gt; when using &quot;setrmt&quot; in the initialization or copy a file with smaller<br>&gt; &gt; RMT&#39;s to TiO2.struct_new, use x clminter, then copy TiO2.struct_new to<br>&gt; &gt; TiO2.struct (and similarly for 
TiO2.clmsum_new to TiO2.clmsum) are<br>&gt; &gt; rerun.<br>&gt; &gt;<br>&gt; &gt; On 10/14/07, <a href="mailto:jiang@fhi-berlin.mpg.de">jiang@fhi-berlin.mpg.de</a> &lt;<a href="mailto:jiang@fhi-berlin.mpg.de">jiang@fhi-berlin.mpg.de
</a>&gt; wrote:<br>&gt; &gt; &gt; Hi Bo,<br>&gt; &gt; &gt; I think the problem in your calculations is probably caused by too small<br>&gt; RMT<br>&gt; &gt; &gt; values in the struct file. The muffin-tin spheres should never overlap
<br>&gt; &gt; &gt; when you optimize the structure. Try reducing RMT value a little bit to<br>&gt; &gt; &gt; see what happens.<br>&gt; &gt; &gt;<br>&gt; &gt; &gt; Good luck!<br>&gt; &gt; &gt;<br>&gt; &gt; &gt;&nbsp;&nbsp;&nbsp;&nbsp;Hong<br>
&gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Dear Wien2k users and developers,<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; I&#39;m a new user and I&#39;ve been struggling with this problem and find no<br>&gt; way<br>&gt; &gt; &gt; &gt; out for several days and I&#39;m really in despair. I sincerely request
<br>&gt; for<br>&gt; &gt; &gt; &gt; your<br>&gt; &gt; &gt; &gt; help as my last hope, thanks a lot!<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; The problem is that:<br>&gt; &gt; &gt; &gt; When I&#39;m trying to do the optimization with the example TiO2 and try
<br>&gt; to<br>&gt; &gt; &gt; &gt; optimize its atomic positions using min_lapw. Firstly I tried to<br>&gt; follow<br>&gt; &gt; &gt; &gt; the<br>&gt; &gt; &gt; &gt; userguide in ch 10.3 exactly using w2web, and run scf first. As
<br>&gt; pointed in<br>&gt; &gt; &gt; &gt; the userguide, the last force was a jump. Then I proceeded to mini<br>&gt; &gt; &gt; &gt; positions, however, first of all, before every min_lapw round there is<br>&gt; a<br>&gt; &gt; &gt; &gt; warning saying:
<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; WARNING: Step size reduced due to overlapping spheres -- check RMT<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; after several (around 10) rounds, PORT crashed:<br>&gt; &gt; &gt; &gt;
<br>&gt; &gt; &gt; &gt;&gt;&gt;&nbsp;&nbsp;(mini) PORT stopped -&gt; exit<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;:WARNING you might have inconsistent Forces/Energies<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; The last few lines on FGL002 inside *mini are (FGL001 is alway zero):
<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; :FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; - 45.621114095&nbsp;&nbsp; -45.621114095<br>&gt; &gt; &gt; &gt; 0.000000000 t<br>&gt; &gt; &gt; &gt; :FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -45.586465863&nbsp;&nbsp; -45.586465863
<br>&gt; &gt; &gt; &gt; 0.000000000 t<br>&gt; &gt; &gt; &gt; :FGL002:&nbsp;&nbsp; 2.ATOM&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -45.575859262&nbsp;&nbsp; -45.575859262<br>&gt; &gt; &gt; &gt; 0.000000000 t<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Then I removed 
case.tmpM and modified case.inM as<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; NEW1 2.0 0.35&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;# PORT/NEWT;&nbsp;&nbsp;tolf, Initial Trust Radius<br>&gt; &gt; &gt; &gt; 0.0 0.0 0.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;1 Generated by pairhess<br>&gt; &gt; &gt; &gt; 
1.0 1.0 0.0 1.0&nbsp;&nbsp; #Atom&nbsp;&nbsp;2 Generated by pairhess<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Then rerun min_lapw using w2web<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; however, this time, in the first round, after 4 cycles I get it
<br>&gt; &gt; &gt; &gt; crashed with NN -Error:<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; in cycle 4&nbsp;&nbsp;&nbsp;&nbsp;ETEST: 0&nbsp;&nbsp; CTEST: 0<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;LAPW0 END<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;LAPW1 END<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;LAPW2 END
<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;CORE&nbsp;&nbsp;END<br>&gt; &gt; &gt; &gt;&nbsp;&nbsp;MIXER END<br>&gt; &gt; &gt; &gt; ec cc and fc_conv 1 1 1<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt;&gt;&nbsp;&nbsp; stop<br>&gt; &gt; &gt; &gt; NN - Error<br>&gt; &gt; &gt; &gt;
<br>&gt; &gt; &gt; &gt; The version used: Wien2k_07, compiler ifort, mkl 9.1, in series mode<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Could you please help me? Thank you very much!!! If any more<br>&gt; information<br>
&gt; &gt; &gt; &gt; needed, please let me know, thanks!<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; --<br>&gt; &gt; &gt; &gt; Thanks and Best Wishes.<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; Sincerely yours,<br>&gt; &gt; &gt; &gt; Bo Qiu
<br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt; &gt; <a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/</a><br>&gt; &lt;<a href="http://web.ics.purdue.edu/%7Eqiub/">http://web.ics.purdue.edu/%7Eqiub/</a>
&gt;<br>&gt; &gt; &gt; &gt; _______________________________________________<br>&gt; &gt; &gt; &gt; Wien mailing list<br>&gt; &gt; &gt; &gt; <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>&gt; &gt; &gt; &gt;<br>&gt; <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>&gt; &gt; &gt; &gt;<br>&gt; &gt; &gt;<br>&gt; &gt; &gt; _______________________________________________
<br>&gt; &gt; &gt; Wien mailing list<br>&gt; &gt; &gt; <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>&gt; &gt; &gt; <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>&gt; &gt; &gt;<br>&gt; &gt;<br>&gt; &gt;<br>&gt; &gt; --<br>&gt; &gt; Laurence Marks<br>&gt; &gt; Department of Materials Science and Engineering<br>&gt; &gt; MSE Rm 2036 Cook Hall
<br>&gt; &gt; 2220 N Campus Drive<br>&gt; &gt; Northwestern University<br>&gt; &gt; Evanston, IL 60208, USA<br>&gt; &gt; Tel: (847) 491-3996 Fax: (847) 491-7820<br>&gt; &gt; email: L-marks at northwestern dot edu<br>&gt; &gt; Web: 
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>&gt; &gt; Commission on Electron Diffraction of IUCR<br>&gt; &gt; <a href="http://www.numis.northwestern.edu/IUCR_CED">www.numis.northwestern.edu/IUCR_CED
</a><br>&gt; &gt; _______________________________________________<br>&gt; &gt; Wien mailing list<br>&gt; &gt; <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>&gt; &gt; <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>&gt; &gt;<br>&gt;<br>&gt;<br>&gt;<br>&gt; _______________________________________________<br>&gt; Wien mailing list<br>&gt; <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br>&gt; <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>&gt;<br>&gt;<br><br><br>--<br>Laurence Marks<br>
Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu
<br>Web: <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>Commission on Electron Diffraction of IUCR<br><a href="http://www.numis.northwestern.edu/IUCR_CED">www.numis.northwestern.edu/IUCR_CED
</a><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,<br>Bo Qiu<br><a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/
</a>