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<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 class="moz-cite-prefix">Am 21.06.2023 um 06:18 schrieb Hülya
Gürçay:<br>
</div>
<blockquote type="cite"
cite="mid:CAJu6zM=rDytzywwM3bZY7hAB=24fh7hpzCbnHDOOkHAvpbNHYA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr"><span class="gmail-im" style="">
<div style=""><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 class="gmail-im" style=""><font style="" face="arial,
sans-serif" color="#000000"><br>
</font>
<div style=""><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 style=""><font color="#000000">I copied this SCF file
to a new folder and plotted Band and DOS graphs through
the interface.</font></div>
<div style=""><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 style=""><font color="#000000">I both plotted in eV and
Ry units,</font></div>
<div style=""><font color="#000000"><br>
</font></div>
<div style=""><font color="#000000">How can i fix this
incompatibility?<br>
</font></div>
<div style=""><font color="#000000"><br>
</font></div>
<div style=""><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"
moz-do-not-send="true" class="moz-txt-link-freetext">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 class="moz-mime-attachment-header"></fieldset>
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</blockquote>
<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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