<div dir="ltr"><div>Dear Prof. Dr. Blaha</div><div><br></div><div>I checked gap with TETRA,</div><div>There is a small gap of about 0.03 eV below the Fermi energy level,<br></div><div><br></div><div>Sincerely</div><div>Hülya Gürçay</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Hülya Gürçay <<a href="mailto:hulya.gurcay.8@gmail.com">hulya.gurcay.8@gmail.com</a>>, 21 Haz 2023 Çar, 11:48 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 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" target="_blank">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 cols="72">--
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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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