<div dir="ltr"><div class="gmail_default" style="font-family:garamond,serif;font-size:large"><div class=""><img class="" id=":1xf" src="https://mail.google.com/mail/u/0/images/cleardot.gif" alt="">Dear Khan<br><br></div><div class="">
I faced a similar problem when working on CoSb2, and could solve the problem by following the instructions given by P. Blaha in an earlier mail. Just do non-shifted k-mesh scf. Read the comment given below (highlighted by red colour)..<br>
<br></div><div class="">Osama<br>--------------------------------------------------------------------------------------------------- <br></div>You missed an important comment:<br>
<br>
<span class="">CoSb3</span>.scf::GAP : 0.0502 Ry = 0.683 eV (provided you have a proper k-mesh)<br>
<br>
PROVIDED YOU HAVE A PROPER K-MESH.<br>
We discussed this several time in the mailing list. If you do the
scf-cycle with a shifted k-mesh and the gap is at gamma, the reported
gap in the scf-file (or the DOS) is NOT ok. (How should it know that the
gap at gamma is smaller, when gamma is not calculated ??)<br>
<br>
<span style="color:rgb(255,0,0)"><u>You can get a "correct" gap using an unshifted (but denser) k-mesh, or you read the</u></span> gap value from the band structure.<br>
<br>
<br>
Am 12.07.2013 08:54, schrieb <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>:<br>
Dear Prof, Blaha and Wien2k users,,<br>
<br>
I'm looking for your urgent help about the following:<br>
<br>
- I'm calculating DOS and band structure of <span class="">CoSb3</span>.
I noted strange behaviour when comparing the values obtained from DOS
and band structure. The analysis utility gives me a value of Eg equals
to 0.684eV while the band structure shows crossing of Fermi level at
G-point (i.e metallic). If I shifted manually the value of Eg in
case.insp to match the top of the valence band the band gap appears to
be ~ 0.4 eV. These values were obtained when I used mBJ scheme. I got
similar behaviour when using GGA, but of course the Eg values are
smaller.<br>
<br>
- I have doubt about something going wrong after preparing the required
files for the band plot (may be in case.output1). This is because when I
directly plot bands, i.e without - x lapw1 -band -up/-dn steps, I get
the correct band gap. Of course the lines look not connected with no
symmetry points written. However, I'm not sure about what input files I
should provide to you, I attach case.struct, DOS and the cases of the
band plots.<br>
<br>
<br>
Analysis of parameter:<br>
:FER :GAP<br>
in <span class="">CoSb3</span>.scf (showing last 10 / 1 lines)<br>
<br>
--- FER -----------<br>
in 1 files:<br>
<span class="">CoSb3</span>.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.5239017718<br>
--- GAP -----------<br>
in 1 files:<br>
<span class="">CoSb3</span>.scf::GAP : 0.0502 Ry = 0.683 eV (provided you have a proper k-mesh)<br>
<br>
<br>
I attach two files for plots of DOS and band structures<br>
<br>
<br>
-- <br>
Osama<br>
Prof Dr Osama Ali Yassin<br>
Professor of Solid State Physics and ICTP regular associate<br>
Department of Physics, Faculty of Science<br>
Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia<br>
<br>
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Dec 31, 2013 at 3:13 PM, Banaras Khan <span dir="ltr"><<a href="mailto:banarasphysicist@gmail.com" target="_blank">banarasphysicist@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"><div>Dear WIEN2k Members</div><div><br></div><div>I am working on CoP3 skutterudute compound and tried to get the electronic structure by minimizing the internal parameters. </div>
<div><br></div><div>Bandgap is clearly seen in density of states and from the grep command but the Bandgap is not there in the Electronic Band </div>
<div><br></div><div>Structure. Please guide me..</div><div><br></div><div> Thanks</div><span class="HOEnZb"><font color="#888888"><div> </div><div> Banaras Khan</div><div> University of Malakand, Chakdara, Pakistan. </div>
</font></span></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div dir="ltr"><div><b><span style="font-size:28pt;line-height:42px"><u><font face="'Kunstler Script'">Osama </font></u></span></b></div><div><b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'">Prof Dr
Osama Ali Yassin </span></b><b><span style="font-size:28pt;line-height:115%;font-family:'Brush Script MT'"> </span></b><font size="4"><b><font face="tahoma, sans-serif"> </font><font face="georgia, serif"> </font><font face="'comic sans ms', sans-serif"> </font></b></font></div>
<div><b style="font-family:'courier new',monospace"><i>Professor of Solid State Physics and ICTP regular associate</i></b></div><div><font face="'courier new', monospace"><b><i>Department of Physics, Faculty of Science</i></b></font><br>
<b><font color="#000099">Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia</font> </b><div><b><br></b></div></div></div>
</div>