<div dir="ltr"><div>Dear Prof. Dr. Peter Blaha,</div><div><br></div><div>in case.scf file;</div><div><br></div> :GAP (global)   :    0.0    Ry =     0.0   eV (metal)<br>:GAP (this spin):    0.0    Ry =     0.0   eV (metal)<br>         Bandranges (emin - emax) and occupancy:<br>:BAN00011:  11   -1.101467   -1.101123  1.00000000<br>:BAN00012:  12   -0.070526    0.009478  1.00000000<br>:BAN00013:  13    0.370443    0.551507  1.00000000<br>:BAN00014:  14    0.456229    0.563318  1.00000000<br>:BAN00015:  15    0.484108    0.563318  1.00000000<br>:BAN00016:  16    0.581468    0.737374  1.00000000<br>:BAN00017:  17    0.616386    0.737374  1.00000000<br>:BAN00018:  18    0.697221    0.763196  1.00000000<br>:BAN00019:  19    0.740434    0.802125  1.00000000<br>:BAN00020:  20    0.751327    0.811238  1.00000000<br>:BAN00021:  21    0.816449    0.919080  0.02868010<br>:BAN00022:  22    0.870736    0.932019  0.00000000<br>:BAN00023:  23    0.873628    0.936869  0.00000000<br>:BAN00024:  24    0.925832    0.986489  0.00000000<br>:BAN00025:  25    0.944819    1.002780  0.00000000<br>:BAN00026:  26    0.970538    1.031454  0.00000000<br>        Energy to separate low and high energystates:    0.32044<br><div><br></div><div>Thanks in advance</div><div>Hülya Gürçay</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>>, 21 Haz 2023 Çar, 11:12 tarihinde şunu yazdı:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
  
    
  
  <div>
    <p>Hard to say what goes wrong. Maybe the k-mesh for the
      bandstructure does not catch the metallic bands, or</p>
    <p>you sed the qtl-file from the band-k-mesh instead of the full
      scf-grid ?<br>
    </p>
    <p>Anyway, check directly the case.scf file. The label is not called
      :BAND but :BAN; to see if it is a metal or an insulator you can
      also check if there is a :GAP line (only with TETRA).</p>
    <p><br>
    </p>
    <div>Am 21.06.2023 um 06:18 schrieb Hülya
      Gürçay:<br>
    </div>
    <blockquote type="cite">
      
      <div dir="ltr"><span>
          <div><font color="#000000"><span style="font-family:arial,sans-serif">Dear</span><span style="font-family:arial,sans-serif"> WIEN2k users,</span><br>
            </font></div>
        </span>
        <div><span><font face="arial,
              sans-serif" color="#000000"><br>
            </font>
            <div><font color="#000000"><span style="font-family:arial,sans-serif">I made
                  optimisation for MnVZrP </span>, i found the
                equilibrium lattice parameter 6.07 A,<br>
                I used this lattice parameter in SCF calculation, <br>
              </font></div>
            <div><font color="#000000">I copied this SCF file
                to a new folder and plotted Band and DOS graphs through
                the interface.</font></div>
            <div><font color="#000000">In the band graph, there
                is a gap in the spin down channel and the material is
                semi-metal, while in the DOS graph, metal appears in
                both the spin up and spin down channels.<br>
              </font></div>
            <div><font color="#000000">I both plotted in eV and
                Ry units,</font></div>
            <div><font color="#000000"><br>
              </font></div>
            <div><font color="#000000">How can i fix this
                incompatibility?<br>
              </font></div>
            <div><font color="#000000"><br>
              </font></div>
            <div><font color="#000000">XC: GGA-PBE<br>
                K points: 20,20,20<br>
                Rkmax:8; Lmax:12,<br>
                Cc: 0.0001; Ec:0.00001<br>
                <br>
                This material has been calculated before with different
                code , here <a href="https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g" target="_blank">https://pubs.rsc.org/en/content/articlelanding/2020/ra/d0ra04633g</a><br>
              </font><br>
              <span style="color:rgb(0,0,0);font-family:arial,sans-serif">Sincerely,</span><br>
            </div>
          </span></div>
        <div>
          <div style="color:rgb(80,0,80)"><font face="arial, sans-serif" color="#000000">Hülya</font></div>
        </div>
      </div>
      <br>
      <fieldset></fieldset>
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</pre>
    </blockquote>
    <pre cols="72">-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a>          
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