<div dir="ltr"><div><div><div><div>Respected Prof. Blaha and Gavin Abo sir,<br><br></div>I followed your suggestions and problem is resolved.<br><br></div>Thanking you again for helping me out.<br><br></div>Yours sincerely,<br></div>Saurabh Samant<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 28, 2015 at 11:57 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
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    <div>Remove -orb from the 'x lapw1' steps:<br>
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<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10757.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09117.html</a><br>
<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html" target="_blank">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02807.html</a><div><div class="h5"><br>
      
      
      
      
      
      
      
      
      
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      On 4/28/2015 11:44 AM, saurabh samant wrote:<br>
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                              <div>Respected Peter Blaha Sir,<br>
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                              I have plotted the bandstructure in w2web
                              with the following commands:<br>
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                            1. Create fecr2s4ggau.klist band<br>
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                          2. x lapw1 -band -up -orb<br>
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                        3. x lapw1 -band -dn -orb<br>
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                      4. x lapwso -up -orb<br>
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                    5. edit fecr2s4ggau.insp<br>
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                  6. x spaghetti -up -so<br>
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                7. plot bandstructure<br>
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              Sir, eagerly waiting for your help and directions.<br>
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            Thanking You,<br>
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          Yours sincerely<br>
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        Saurabh Samant<br>
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        <div class="gmail_quote">On Tue, Apr 28, 2015 at 10:48 PM, Peter
          Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">How did
            you create the bandstructure plot ? Please describe the
            sequence of commands.<br>
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            It looks as if you did not plot the spin-orbit splitted
            bands ?
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                Am 27.04.2015 um 09:49 schrieb saurabh samant:<br>
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                  Dear WIEN2k users,<br>
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                  I have done a spin-polarized GGA+SO+U calculation for
                  an AB2S4 compound.<br>
                  The fermi level at the dosplot is at the top of
                  valence band but in the<br>
                  bandstructureplot the fermi level is at the middle of
                  the valence and<br>
                  conduction band. But as far as I know it should be at
                  the top of valence<br>
                  band. So,why is this discrepancy. Plz help to fix this
                  problem. I am<br>
                  also attaching dosplot and bandstructure plot for your
                  reference.<br>
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                  Thanking You,<br>
                  Yours sincerely<br>
                  Saurabh Samanta<br>
                  Ph.D. candidate<br>
                  NIT Raipur<br>
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