Thank you for your help concerning plotband.x and bands.x.<br><br>
<div class="gmail_quote">2009/4/3 Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im"><br><br><br>> My questions are:<br>> 1. Why the calculated top of valence bands (15th, and 16th ) do not<br>> split as reported work (Appl. Phys. Lett.83,5163)?<br>> 2. In the spin.dat.rap file, what does the symbol "T" stand for? And<br>
> what does the "1 2 5 6 5 6 5 ..." mean?<br><br></div>I can reply to the second, for the moment:<br>T is a flag, needed by plotband.x program, which identifies k-point which have a different<br>
symmetry with respect to the preceeding. It is meant to identify the special k-point in<br>your k-point path used for plotting the bands. Since you have only one k-point in this<br>calculation, you should not worry about this flag.<br>
<br>The numbers on the rows are the representations to which the corresponding eigenvalues<br>(those listed in the filband file) belong. The representations are listed in the standard<br>output of bands.x, so that to each number you can associate an irreducible representation.<br>
<br>GS<br>
<div class="im"><br> > The calculated results of the band structure at Gamma point is as following:<br> > spin.dat:<br> > &plot nbnd= 30, nks= 1 /<br> > 0.000000 0.000000 0.000000<br> > -8.070 -8.070 -5.968 -5.968 1.092 1.092 6.154 6.154<br>
> 6.169 6.169<br> > 6.803 6.803 6.816 6.816 7.015 7.015 11.136 11.136<br> > 13.603 13.603<br> > 17.513 17.513 18.094 18.094 18.118 18.118 19.967 19.967<br> > 20.042 20.042<br> ><br>
> spin.dat.rap:<br> > &plot_rap nbnd_rap= 30, nks_rap= 1 /<br> > 0.000000 0.000000 0.000000 T<br> > 1 2 5 6 5 6 5 6<br> > 3 4<br>
> 1 2 3 4 1 2 1 2<br> > 5 6<br> > 5 6 1 2 3 4 1 2<br> > 5 6<br><br><br><br></div>--<br><br><br>o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
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<br>-- <br>Y. C. Cheng<br>Department of Phyics<br>Nanjing University<br>Nanjing 210093<br>P. R. China<br>Tel: 86-25-83592907<br>Email: <a href="mailto:yccheng.nju@gmail.com">yccheng.nju@gmail.com</a><br>