[Pw_forum] Problem of bands data

Paolo Giannozzi giannozz at nest.sns.it
Tue Feb 5 17:59:05 CET 2008

lan haiping wrote:

> Dear All and Paolo,

> I have changed kpoints, number of bands, smearing scheme, and cutoff
> energy and density to try to obtain proper bandstructure of (7,0)
> But it seems my struggle does take effect on final result. A typical
> bands plot is attached. such figure is plotted by plotbands.x
> with bands data obtained from  bands.x program.

> Would you please give me some comments or hints ?

don't use bands.x. Take the output from pw.x, remove all lines
until the band structure starts, remove all "k =", add at the
top a line like the following one, run plotbands.x .
 &plot nbnd=  80, nks=  21 /
The bands.x code is there to help in plotting nice bands.
If it doesn't help, as in this case, for rerasons I don't
know, it is better not to use it.

Reminder: messages larger than 40Kb are deleted (more
exactly, they are held "for moderator approval" and
automatically removed the day after)

Paolo Giannozzi, Democritos and University of Udine, Italy
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