[Pw_forum] Format data/koint and band energy in nscf calculation/ koint and band energy in bands.dat

Gabriele Sclauzero sclauzer at sissa.it
Thu Mar 12 08:59:46 CET 2009

nazari at iasbs.ac.ir wrote:
>  Dear All,
>  I have a question about plotting band structure.
>  The band structure for 48 atoms tio2 surface has many unusall jumps.For
>  resolving this problem at first i have checked all the parameters. The
>  parameters were similar to ones which is reported in articles and also in
>  forum. But when I produce the dat file from ncsf.out file by direct
>  transfer of data from nscf.out to dat file without running bands.x the
>  band structure has normal appearance. Would you please let me know what
>  is the corect format for band.dat file?

Sorry, you're not giving enough information to let anyone understand/solve your problem, 
so please be more precise in your explanation and give some small and understandable example.
What do you exactly mean with 'band.dat' file? What kind of jumps? There has been a 
similar post (about band structure plotting and "strange jumps") few days ago. Please have 
first a look at the forum archives and check if the problem is the same (and if it has 
already been discussed and solved!)


>  Regards
>  Fariba Nazari
> _______________________________________________
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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