[Pw_forum] Question on K-points and plotband.x
eyvaz_isaev at yahoo.com
Wed Mar 9 16:06:35 CET 2005
Perhaps my mail is not direct answer to your
First, 30x30x30 k-mesh for scf calculations for HCP
lattice is very large, I guess. More likely, you have
very good computers.
Second, I never used (sorry to developers!!!)
plotband.x. For this purpose I use my own program
which can draw band structure using scf and band
files produced by pw.x and additional information on
high symmetry points. There is a script to get final
PS-file using Gnuplot. No changes of scf and band
files are required for the program which is now
completely rewritten. If you like to try it I can send
it to you.
20 k-points: I suggest, just for test case. More
k-points should be used in order to get a reliable
The last, no weight of k-point is used for band
structute calculations. So, you can set equal weights
for all k-points.
--- ÕÅ ºé±ò <leoant21 at hotmail.com> wrote:
> Dear PWSCF user:
> I try to do some calculation on band structure of
> MgB2 following
> example05, but I have got some trouble.
> First I do a scf calculation using auto generated
> 30*30*30 k-grids and
> then I do a nscf calculation by selecting 20
> k-points along following
> path:(0 0 0)-->(0 0 0.5)-->(0 0.5 0.5)
> -->(0 0.5 0)-->(0 0 0) with weights selected
> arbitrarily and get a .dat
> file. However when I want to transform the .dat file
> into .ps file by
> plotband.x(plotband.in file follows that of
> exampel05), there goes an error
> like this:
> "forrtl:severe(59):list-directed I/O syntax
> error, unit 5, file stdin
> Image PC Routine Line
> plotband.x 08243754 Unknown Unknown
> stack trace terminated abnormally
> You have new mail in /var/spool/mail/root" but
> there is a .xmgr file
> and an empty .ps file. Would someone plz tell me
> where may be the problem.
> And further more, I want to know how to get
> weights of k-points used in
> input file when one want to plot band along specific
> k path.
> Ãâ·ÑÏÂÔØ MSN Explorer:
> Pw_forum mailing list
> Pw_forum at pwscf.org
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