thank you, Paolo.<br><br>i found this problem will occur for ifort 9.0 compilor, while no problem for pgf90 compilor.<br><br>Bests,<br>Hai-Ping<br><br><div class="gmail_quote">On Feb 5, 2008 5:59 PM, Paolo Giannozzi <<a href="mailto:giannozz@nest.sns.it">giannozz@nest.sns.it</a>> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d">lan haiping wrote:<br><br>> Dear All and Paolo,<br><br>> I have changed kpoints, number of bands, smearing scheme, and cutoff<br>
> energy and density to try to obtain proper bandstructure of (7,0)<br>nanotube.<br>> But it seems my struggle does take effect on final result. A typical<br>> bands plot is attached. such figure is plotted by plotbands.x<br>
> with bands data obtained from bands.x program.<br><br>> Would you please give me some comments or hints ?<br><br></div>don't use bands.x. Take the output from pw.x, remove all lines<br>until the band structure starts, remove all "k =", add at the<br>
top a line like the following one, run plotbands.x .<br> &plot nbnd= 80, nks= 21 /<br>The bands.x code is there to help in plotting nice bands.<br>If it doesn't help, as in this case, for rerasons I don't<br>
know, it is better not to use it.<br><br>Reminder: messages larger than 40Kb are deleted (more<br>exactly, they are held "for moderator approval" and<br>automatically removed the day after)<br><br>Paolo<br><font color="#888888">--<br>
</font><div><div></div><div class="Wj3C7c">Paolo Giannozzi, Democritos and University of Udine, Italy<br></div></div></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br>
<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>