[Pw_forum] problem with plotband.x

[Alfredo Ramirez]

Hi Surender, this problem is not only in Quantum Espresso-5.0, I usually
use 4.2 and I have the same problem. If you check the energies in your band
or nscf output file you will see that at given Kpoint the bands and
energies are not the same that in the file given by bands.x. So the problem
comes from the bands.x program , it is not assigning the energies properly
to each band and it is happening  when the bands get degenerate states or
almost touch beetwen them. So you could write something to read properly
the energies and generate your own filband file. An scatter plot type
should produce an adecuate band structure.

2012/12/12 Surender <surender_kumar at iitb.ac.in>

> Dear all,
>
> I have just compiled Quantum Espresso-5.0, using Intel compilers 12.1.6
> and MKL. Installation went fine and I have all the executable in bin
> directory. Now I am running band structure calculations for silicon. But
> the band structure has some discrepancies (I mean when I compared it with
> the silicon band structure given in hands on tutorials at
> http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ there are some band
> crossovers). I don't know whether it’s problem a problem of  plotband.x or
> something else. That’s why I am attaching all the input files and copies
> of band structures which might be helpful in diagnosing the problem.
>
> Thanks & regards,
> Surender
> IIT Bombay, India
>
>
>
> PS : "siband.ps" is the calculated band structure while
> "siband.actual.pdf" is from hands on tutorials
>
>
>
>
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