[Pw_forum] Question on K-points and plotband.x
leoant21 at hotmail.com
Wed Mar 9 15:02:01 CET 2005
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
"forrtl:severe(59):list-directed I/O syntax error, unit 5, file stdin
Image PC Routine Line Source
plotband.x 08243754 Unknown 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.
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