<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">
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                                                          <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>
                                                          <div><font face="verdana,
                                                          sans-serif" color="#6633ff"><b><br>
                                                          </b></font></div>
                                                          <div><br>
                                                          </div>
                                                          </div>
                                                          <div dir="ltr">
                                                          <div><font face="verdana,
                                                          sans-serif" size="2"><br>
                                                                </font><br>
                                                          </div>
                                                          </div>
                                                          </div>
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                                          </blockquote>
                                        </div>
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                                  </div>
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      <br>
      <fieldset></fieldset>
      <br>
      </div></div><pre>______________________________<wbr>_________________
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    </blockquote>
    <br>
  </div>

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