<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi Giovanni,<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you for your suggestions. I will increase the k-points and redo the calculations.<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Francesco, you are absolutely right. Aftet putting no_overlap=.true that problem has gone.!<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thank you to both of you!<br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University of Waterloo<br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Apr 18, 2016 at 4:15 AM, Francesco Pelizza <span dir="ltr"><<a href="mailto:francesco.pelizza@strath.ac.uk" target="_blank">francesco.pelizza@strath.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
Sorry to jump in this argument. I may be not of much help.<br>
<br>
For the question of overlapping bands or strange mixing of
bands...In my experience, bands become easier to be plotted if when
you run bands.x you add in the input file the flag: no_overlap=
.true.<br>
<br>
That flag avoid eigenvalues overlapping and even plotband.x does a
nice job.<br>
<br>
Francesco<br>
University of Strathclyde<div><div class="h5"><br>
<br>
<br>
<br>
<div>On 18/04/16 08:56, Giovanni Cantele
wrote:<br>
</div>
<blockquote type="cite">
<div>bands crossing are spurious and they are due to the
fact that, after running bands.x (or in the case you have not
used it at all), the bands order might be incorrect. That means
that the n-th band (that is, the band that at each k-point is</div>
<div>plotted as n-th eigenvalue) might actually contain,
at different k-points, energies belonging to different bands. In
this case, if you not only plot the points but also connect
them with lines, you might see spurious connection lines between</div>
<div>different bands. The way to cure this problem is to
run bands.x before plotband.x, but with a sufficient number of
k-points (if they are too distant bands.x might fail in
following a band, that is, in assigning a given eigenvalue to a
band).</div>
<div><br>
</div>
<div>Giovanni</div>
<div><br>
</div>
<div><br>
</div>
<br>
<div>
<blockquote type="cite">
<div>On 18 Apr 2016, at 05:34, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca" target="_blank"></a><a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>> wrote:</div>
<br>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hi
Giovanni,<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks
for your advice. <br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I have
calculated band structure for the zinc blende GaP
lattice. When I plotted using gnuplot it looks okay (<a href="http://plotgnu_gap.ps/" target="_blank">plotgnu_gap.ps</a>). But .ps
format from the plotband.x (<a href="http://plotband_gap.ps/" target="_blank">plotband_gap.ps</a>) does not look properly
and there some bands crossing. I am not sure why it is
happening like this. I have attached both the files.<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Dr.Manu
Hegde<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Postdoctoral
Fellow<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Department
of Chemistry<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">University
of Waterloo<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Waterloo,
ON, N2L 3G1<br>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Apr 6, 2016 at 6:26 AM,
Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank"></a><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">Quite
likely, you did not calculate the band structure
along a path in the Brillouin zone, but used the
output of the scf calculation (k-point grid).
After running pw.x with calculation=‘scf’ or
calculation=‘relax’,
<div>you need to rerun it with a new
input file, calculation=‘bands’ and K_POINTS
card containing a suitable path of k-points. See
also examples of band structure calculation
included in the QE-package.</div>
<div><br>
</div>
<div>You can set Emin (Emax) to the value
of the lowest (highest) eigenvalue), unless you
need to select some specific energy range.</div>
<div><br>
</div>
<div>Giovanni</div>
<div><br>
</div>
<div>PS Users of this forum are usually
kindly requested to sign messages with
affiliation</div>
<div><br>
<div>
<blockquote type="cite">
<div>
<div>
<div>On 06 Apr 2016, at 05:25,
Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca" target="_blank"></a><a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>>
wrote:</div>
<br>
</div>
</div>
<div>
<div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Hello
All,<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">I
was trying to plot band structure
of PbTiO3, I could only see dots
in <a href="http://bands.ps/" target="_blank">bands.ps</a>
file. I am not sure what is the
reason for this. Is it due to the
wrong k-point selection?. I am
also not sure about energy
selection along y-axis (Emax,
Emin). I have attached <a href="http://bands.ps/" target="_blank">bands.ps</a>
file please have a look. Please
help to overcome from this
problem.<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks
and Regards<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br>
</div>
</div>
</div>
</div>
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<div>
-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>
Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>
Skype contact: giocan74<br>
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-- <br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>
Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>
Skype contact: giocan74<br>
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