[Pw_forum] The symmetry of bands

[Gabriele Sclauzero]

> 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



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| Gabriele Sclauzero, PhD Student                  |
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