[Pw_forum] Problem of bands data

lan haiping lanhaiping at gmail.com
Tue Feb 5 19:20:21 CET 2008

thank you, Paolo.

i found this problem will occur for ifort 9.0 compilor, while no problem for
pgf90 compilor.


On Feb 5, 2008 5:59 PM, Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> 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)
> nanotube.
> > 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
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy

Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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