<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Santosh,<br><br></div>I am sending you the files. I used the same k-point path that you attached in the email before.<br><br></div>First, you need to perform an scf calculation. Here is the input file for it:<br><br>&CONTROL<br>calculation = 'scf'<br>verbosity = 'high'<br>restart_mode = 'from_scratch'<br>outdir = '/home/jdk/QE'<br>pseudo_dir = '/home/jdk/QE_pseudo'<br>prefix = 'Si'<br>/<br>&SYSTEM<br>a = 5.43<br>nat = 1<br>ntyp = 1<br>nbnd = 20<br>ecutwfc = 60<br>occupations = 'fixed'<br>space_group = 227<br>/<br>&ELECTRONS<br>diagonalization = 'david'<br>/<br>ATOMIC_SPECIES<br>Si 28.0855 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS {crystal_sg}<br>Si 8a <br>K_POINTS {automatic}<br>6 6 6 0 0 0<br><br></div>Next you perform an nscf calculation. The input file for an nscf calculation is:<br><br><br>&CONTROL<br>calculation = 'bands'<br>verbosity = 'high'<br>restart_mode = 'from_scratch'<br>outdir = '/home/jdk/QE'<br>pseudo_dir = '/home/jdk/QE_pseudo'<br>prefix = 'Si'<br>/<br>&SYSTEM<br>a = 5.43<br>nat = 1<br>ntyp = 1<br>nbnd = 20<br>ecutwfc = 60<br>occupations = 'fixed'<br>space_group = 227<br>/<br>&ELECTRONS<br>diagonalization = 'david'<br>/<br>ATOMIC_SPECIES<br>Si 28.0855 Si.pz-vbc.UPF<br>ATOMIC_POSITIONS {crystal_sg}<br>Si 8a <br>K_POINTS {crystal_b}<br>10<br>0.0000 0.0000 0.0000 20<br>0.0000 0.5000 0.5000 20<br>0.2500 0.7500 0.5000 20<br>0.3750 0.7500 0.3750 20<br>0.0000 0.0000 0.0000 20<br>0.5000 0.5000 0.5000 20<br>0.2500 0.6250 0.6250 20<br>0.2500 0.7500 0.5000 20<br>0.5000 0.5000 0.5000 20<br>0.3750 0.7500 0.3750 1 <br><br><br></div>Note that you need to specify a prefix. Also, note that you need to specify the k-point path in the nscf calculation.<br><br></div>Afterwards, you use bandsx. The input file for bands.x is:<br><br>&BANDS<br>prefix = 'Si'<br>outdir = '/home/jdk/QE'<br>filband = 'Si.bands.dat'<br>no_overlap = .true.<br>/<br><br><br></div>Finally, you use plotbands.x. There is no need for an input file for plotbands.x. It is done interactively. Here is a rotated screenshot of the ps file.<br><br><img src="cid:ii_isqvjctw0_156fd6331e901afa" height="402" width="226"><br><br></div>Sincerely,<br><br></div>Dae Kwang Jun<br><div><div><div><div><div><div><div><div><br></div></div></div></div></div></div></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Sep 3, 2016 at 8:47 PM, 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 bgcolor="#FFFFFF" text="#000000">
<p>Dear Santosh,</p>
<p><br>
</p>
<p>Can you try to plot using plotband.x ?</p>
<p>It does the job properly, if you have problem of overlapping line
using in the bands calculation noroverlap= .true., you will also
resolve that problem</p>
<p><br>
</p>
<p>But can you try to use plotband.x ??????????</p><div><div class="h5">
<p><br>
</p>
<br>
<div>Il 03/09/2016 10:28, Santosh Chiniwar
ha scritto:<br>
</div>
</div></div><blockquote type="cite"><div><div class="h5">
<div dir="ltr">If anybody can give me the simplest example for
silicon Energy band dispersion ( for a single unit cell).
<div><br>
</div>
<div>I couldn't find a manual on how to write a code for Quantum
Espresso. I followed some tutorial example and tried with it. </div>
<div><br>
</div>
<div> I may be completely wrong to do it. </div>
<div><br>
</div>
<div> Can anybody tell me or direct me to a good resource? <br>
</div>
<div><br>
</div>
<div>Thank you very much</div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 3 September 2016 at 15:01,
Santosh Chiniwar <span dir="ltr"><<a href="mailto:santosh.chini@gmail.com" target="_blank">santosh.chini@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Thanks for reply,
<div><br>
</div>
<div>First of all, I am new to this forum and I
couldn't see reply until searching with similar
Topic :). Thanks for the reply. </div>
<div><br>
</div>
<div>Looks like I made lots of mistake!!! </div>
<div><br>
</div>
<div>Can anybody please give me the procedure to get
bands structrue with some example. so that I can
follow it. </div>
<div><br>
</div>
<div>Thank you very much </div>
<div> </div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">Kind Regards </div>
<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 2 September 2016 at
19:43, Santosh Chiniwar <span dir="ltr"><<a href="mailto:santosh.chini@gmail.com" target="_blank">santosh.chini@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p dir="ltr">May get any reply from anybody.<br>
Thank you</p>
<div>
<div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On
02-Sep-2016 9:40 am, "Santosh
Chiniwar" <<a href="mailto:santosh.chini@gmail.com" target="_blank">santosh.chini@gmail.com</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<p dir="ltr">May I accept any
reply please</p>
<p dir="ltr">thanks and kind
regards<br>
iquantware</p>
<div class="gmail_extra"><br>
<div class="gmail_quote">On
31-Aug-2016 10:12 pm, "Santosh
Chiniwar" <<a href="mailto:santosh.chini@gmail.com" target="_blank">santosh.chini@gmail.com</a>>
wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear
Pw_forum,
<div> I am trying to
simulate silicon from
tutorial. But I couldn't
line plot get on
Bands.ps. But instead I
got point spread.</div>
<div><br>
</div>
<div><img src="cid:part5.2A3E57A6.19EF9012@strath.ac.uk" alt="Inline images 1" style="margin-right:0px" height="211" width="311"></div>
<div>Bands.in code is
following </div>
<div>
<div><font color="#ff9900">&bands</font></div>
<div><font color="#ff9900">
prefix = 'Si_exc2'</font></div>
<div><font color="#ff9900">
outdir='./'</font></div>
<div><font color="#ff9900">
filband =
'siliconbands.dat'</font></div>
<div><font color="#ff9900">/</font></div>
<div><br>
</div>
<div><br>
</div>
<div>and </div>
<div><a href="http://plotbands.in" target="_blank">plotbands.in</a> code is following </div>
<div><br>
</div>
<div>
<div>bands.dat</div>
<div><font color="#ff9900">-6.00
10.00</font></div>
<div><font color="#ff9900">bands.xmgr</font></div>
<div><font color="#ff9900"><a href="http://bands.ps" target="_blank">bands.ps</a></font></div>
<div><font color="#ff9900">6.337</font></div>
<div><font color="#ff9900">1.00
6.337</font></div>
</div>
<div> </div>
<div>Any help or
suggestion is
appreciated. </div>
<div><br>
</div>
<div>I am looking for
band structure plot as
following. </div>
<div><img src="cid:part8.37CD7758.5E9266DC@strath.ac.uk" alt="Inline images
2" height="197" width="256"><br>
</div>
<div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
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<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div><br>
</div>
<div>I have
used
macbook and
used preview
to open <a href="http://bands.ps" target="_blank">bands.ps</a> in Mac OsX.</div>
<div><br>
</div>
<div>Thank
you </div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><font face="verdana,
sans-serif" color="#6633ff"><b><br>
</b></font></div>
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sans-serif" color="#6633ff"><b><br>
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sans-serif" size="2"><br>
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<fieldset></fieldset>
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