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? Â And<br>
> what does the "1 Â Â Â 2 Â Â Â 5 Â Â Â 6 Â Â Â 5 Â Â Â 6 Â Â Â 5 Â ..." 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>Â > The calculated results of the band structure at Gamma point is as following:<br>Â > spin.dat:<br>Â > Â &plot nbnd= Â 30, nks= Â 1 /<br>Â > Â Â Â Â Â Â 0.000000 Â 0.000000 Â 0.000000<br>Â > Â -8.070 Â -8.070 Â -5.968 Â -5.968 Â 1.092 Â 1.092 Â 6.154 Â 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>