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

Eyvaz Isaev 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
band structure. 

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    
> 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.
> Ãâ·ÑÏÂÔØ MSN Explorer:  
> http://explorer.msn.com/lccn/  
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