Dear Liping, <br><br>thanks. <br> donot you notice that the data in bands.x output are in some wrong order ?<br>while for data in nscf calculation output, the eigenvalues are sorted ascending .<br>my confusion is about this difference . as far as i know, the bands data should<br>
be arranged in ascending or descending styles. <br><br>Bests<br><br>H.P<br><br><div class="gmail_quote">On Jan 29, 2008 7:50 PM, Liping Yu <<a href="mailto:lyu7@ncsu.edu">lyu7@ncsu.edu</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><div></div><div class="Wj3C7c">lan haiping wrote:<br>><br>><br>> Dear All,<br>><br>> I have performed a bands calculation on a carbon nanotube system (7,0).<br>> SCF and NSCF calculations are well converged, but the bands data<br>
> obtained from bands.x is very strange.<br>> I then checked the bands data between the output of nscf calculation<br>> and the data from bands.x calculation, and found some obvious<br>> differences , for example , at kpoint (0.00 0.000 0.8803) , output of<br>
> nscf calculation gave data below :<br>> k = 0.0000 0.0000 0.8803 band energies (ev):<br>> -23.2631 -22.8169 -22.8148 -21.5536 -21.5517 -19.6376 -19.6331 -19.2573<br>> -18.8505 -18.8483 -17.7098 -17.7079 -17.3344 -17.3317 -15.8326 -15.7203<br>
> -15.7153 -15.5144 -15.5128 -15.0403 -15.0395 -13.5446 -13.5400 -13.5214<br>> -13.5210 -12.6873 -12.6836 -11.6226 -11.3921 -11.3913 -11.0763 -11.0745<br>> -11.0744 -11.0738 -10.9811 -10.9786 -10.0482 -9.7632 -9.7609 -8.5038<br>
> -8.5037 -8.3616 -8.3610 -7.6188 -7.6184 -7.3844 -6.9549 -6.9522<br>> -6.9467 -6.9088 -6.3798 -6.3782 -5.0396 -5.0385 -4.8055 -4.8016<br>> -2.9700 -2.3738 -2.3735 -2.1789 -2.1764 -1.8244 -1.8197 -0.1813<br>> 0.3902 0.3909 0.4404 0.5333 0.6119 0.6178 0.6886 0.7548<br>
> 0.7578 0.7763 1.1057 1.1764 1.2288 1.2302 1.3717 1.4616<br>> while, bands data from bands.x is<br>> 0.000000 0.000000 0.880282<br>> -23.263 -22.817 -22.815 -21.554 -21.552 -19.638 -19.633 -19.257<br>> -18.850 -18.848<br>
> -17.334 -17.332 -17.710 -15.833 -17.708 -15.514 -15.513 -15.720<br>> -15.715 -15.040<br>> -15.040 -13.540 -13.545 -12.687 -12.684 -13.521 -13.521 -11.623<br>> -11.075 -11.076<br>> -11.392 -11.391 -11.074 -11.074 -9.763 -9.761 -8.504 -8.504 -10.048 -8.362<br>
> -8.361 -7.618 -7.619 -7.384 -6.955 -6.947 -6.909 -6.952 -6.380 -2.970<br>> -2.374 -6.378 -4.805 -4.802 -5.040 -5.038 -2.374 -2.179 -2.176 -1.824<br>> -1.820 -0.181 0.390 0.391 0.440 0.533 0.612 0.618 0.689 0.755<br>
> 0.758 0.776 1.176 1.106 1.229 1.230 * *1.372* -10.979 -10.981* 1.462<br>><br>> How to explain this difference ? My input files are attached.<br></div></div>The difference is in the out-put precision. They are actually same at<br>
the same out-put format.<br><div class="Ih2E3d">><br>><br>><br>><br>> --<br>> Hai-Ping Lan<br>> Department of Electronics ,<br>> Peking University , Bejing, 100871<br></div>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br><div class="Ih2E3d">><br>><br>><br>> --<br>> Hai-Ping Lan<br>> Department of Electronics ,<br>> Peking University , Bejing, 100871<br>
</div>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br>
> ------------------------------------------------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br><br><br>--<br>Liping YU, PhD Candidate<br>Department of Physics & Center for High Performance Simulation<br>
North Carolina State University, Raleigh, NC 27695, USA<br><br>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</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>