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.<br>
<br><div class="gmail_quote">2012/12/12 Surender <span dir="ltr"><<a href="mailto:surender_kumar@iitb.ac.in" target="_blank">surender_kumar@iitb.ac.in</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br>
<br>
I have just compiled Quantum Espresso-5.0, using Intel compilers 12.1.6<br>
and MKL. Installation went fine and I have all the executable in bin<br>
directory. Now I am running band structure calculations for silicon. But<br>
the band structure has some discrepancies (I mean when I compared it with<br>
the silicon band structure given in hands on tutorials at<br>
<a href="http://www.fisica.uniud.it/~giannozz/QE-Tutorial/" target="_blank">http://www.fisica.uniud.it/~giannozz/QE-Tutorial/</a> there are some band<br>
crossovers). I don't know whether it’s problem a problem of plotband.x or<br>
something else. That’s why I am attaching all the input files and copies<br>
of band structures which might be helpful in diagnosing the problem.<br>
<br>
Thanks & regards,<br>
Surender<br>
IIT Bombay, India<br>
<br>
<br>
<br>
PS : "<a href="http://siband.ps" target="_blank">siband.ps</a>" is the calculated band structure while<br>
"siband.actual.pdf" is from hands on tutorials<br>
<br>
<br>
<br>
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