[Pw_forum] Question on K-points and plotband.x

张 洪彬 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 
like this:
   "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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