Thank you for your help concerning plotband.x and bands.x. 2009/4/3 Gabriele Sclauzero <sclauzer at sissa.it>
> > > > > My questions are: > > 1. Why the calculated top of valence bands (15th, and 16th ) do not > > split as reported work (Appl. Phys. Lett.83,5163)? > > 2. In the spin.dat.rap file, what does the symbol "T" stand for? And > > what does the "1 2 5 6 5 6 5 ..." > mean? > > I can reply to the second, for the moment: > T is a flag, needed by plotband.x program, which identifies k-point which > have a different > symmetry with respect to the preceeding. It is meant to identify the > special k-point in > your k-point path used for plotting the bands. Since you have only one > k-point in this > calculation, you should not worry about this flag. > > The numbers on the rows are the representations to which the corresponding > eigenvalues > (those listed in the filband file) belong. The representations are listed > in the standard > output of bands.x, so that to each number you can associate an irreducible > representation. > > GS > > > The calculated results of the band structure at Gamma point is as > following: > > spin.dat: > > &plot nbnd= 30, nks= 1 / > > 0.000000 0.000000 0.000000 > > -8.070 -8.070 -5.968 -5.968 1.092 1.092 6.154 6.154 > > 6.169 6.169 > > 6.803 6.803 6.816 6.816 7.015 7.015 11.136 11.136 > > 13.603 13.603 > > 17.513 17.513 18.094 18.094 18.118 18.118 19.967 19.967 > > 20.042 20.042 > > > > spin.dat.rap: > > &plot_rap nbnd_rap= 30, nks_rap= 1 / > > 0.000000 0.000000 0.000000 T > > 1 2 5 6 5 6 5 6 > > 3 4 > > 1 2 3 4 1 2 1 2 > > 5 6 > > 5 6 1 2 3 4 1 2 > > 5 6 > > > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Y. C. Cheng Department of Phyics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090403/23dfeede/attachment.htm
