<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; ">Alexei,<DIV><BR class="khtml-block-placeholder"></DIV><DIV>I have also been having problems with similar systems and was wondering if you had any luck yet with benzene.</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I haven't had time to work on WIEN calculations lately, but have been trying to look at a few simple sugar systems. In particular, I am looking at EFG's. </DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I have varied the Rmt a great deal, but that doesn't seem to help. I have also (via advice in your earlier emails) scaled down the k-points that I am using. </DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>I have been wondering exactly why it was suggested that you only use 1 k-point for the isolated benzene. Is increasing the number of k-points essentially increasing the number of unit cells represented in the calculations (please forgive my ignorance)?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>-Travis</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"><DIV><DIV><DIV>On Dec 27, 2005, at 6:30 AM, <<A href="mailto:akomolov@kiku.dk">akomolov@kiku.dk</A>> <<A href="mailto:akomolov@kiku.dk">akomolov@kiku.dk</A>> wrote:</DIV><BR class="Apple-interchange-newline"><BLOCKQUOTE type="cite"> <DIV><FONT size="2">Dear all?</FONT></DIV> <DIV><FONT size="2">Once I have been advised from this mailing list to set just 1 k point in kgen when calculating an organic material. I believe it was because bands in an organic material were supposed to be narrow and E - not to change with k. </FONT></DIV> <DIV><FONT size="2"></FONT> </DIV> <DIV><FONT size="2">I found some references [by Cornil, Bredas et.al] where the HOMO and LUMO bandwidths for a number of typical organic materials were reported as 0.2-1 eV broad. </FONT></DIV> <DIV> </DIV> <DIV><FONT size="2">Taking into account such bandwidths, would there be still a fundamental reason for </FONT><FONT size="2">E not to change much with k? and would your advise still be to use just 1 k point in kgen?</FONT></DIV> <DIV><FONT size="2"></FONT> </DIV> <DIV><FONT size="2">Merry Christmas</FONT></DIV> <DIV><FONT size="2">-Alexei+</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">_______________________________________________</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Wien mailing list</DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><A href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A></DIV> </BLOCKQUOTE></DIV><BR><DIV> <DIV>---</DIV> <DIV>Travis Sefzik</DIV> <DIV>Grandinetti Group</DIV> <DIV>Chemistry Department</DIV> <DIV>The Ohio State University</DIV> <DIV>100 W. 18th Ave.</DIV> <DIV>Columbus, OH 43210</DIV> <DIV><BR></DIV> <DIV>phone: (614) 292-8064</DIV> <DIV>fax: (614) 292-0559</DIV> <DIV>email: <A href="mailto:tsefzik@chemistry.ohio-state.edu">tsefzik@chemistry.ohio-state.edu</A></DIV> <DIV>home: <A href="http://www.chemistry.ohio-state.edu/~tsefzik">www.chemistry.ohio-state.edu/~tsefzik</A></DIV> </DIV><BR></DIV></DIV></BODY></HTML>