[Pw_forum] questions about kpoints.x tool
Stefano de Gironcoli
degironc at sissa.it
Mon Oct 10 09:31:36 CEST 2005
k-points are generate from a specified regular grid in the BZ, removing
symmetry-equivalent points.
The first output file contains the symmetry-unequivalent k-points and
their weights (it's the set to be used in the calculation)
while file "info" specifies for each point in the original regular grid
to which other point it is equivalent.
It's generated for checking purpose.
stefano
W. YU wrote:
>I am sorry for asking some silly questions in the
>former post with the same title. Now I only need to
>know the anser to question 1.
>
>1. Does anybody know why the k points given in the two
>output files(info and the user-input outfile) are
>different?
>
>Thanks,
>
>W. YU
>
>
>
>__________________________________
>Yahoo! Music Unlimited
>Access over 1 million songs. Try it free.
>http://music.yahoo.com/unlimited/
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
More information about the Pw_forum
mailing list