[Pw_forum] generating k point weights

xirainbow nkxirainbow at gmail.com
Tue Aug 11 04:02:10 CEST 2009


Dear Stefano Baroni and Gabriele Sclauzero:

First of all, thank you very much for your detailed explanation :)
I think I fully undertand it.
First, the "kpoints.x" reduces the number of k-points according to parameter
"ibrav". That means kpoints.x chooses the symmetry among  14 Bravais
lattices.
Second, the "pw.x" checkes all symmetry operations within a given Bravais
lattice determined by kpoints.x.  That means pw.x determines the
symmetry among  7 crystal systems.

But, now I have a another question about bands.x.
In the instruction of  bands.x, it says:
Presently it can calculate:
   (a) The expectation value of the spin operator on each spinor
wave-function.
   (b) *The symmetry properties of each wavefunction*.
The instruction of parameter "lsym" says:
If .true. the bands are classified according to the irreducible
representations of the small group of k. A file "filband".rap with the same
format of "filband" is written.

I want to know the symmetry properties obatained by "band.x" is based on 7
crystal systems, 14 Bravais lattices or 32 point groups.

Once again, thank you very much :)

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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