<div dir="ltr"><div>Dear WIEN2k users,<br><br></div>I inserted the fermi level for gga+orb+so correctly in case.insp from w2web as follows:<br><br>Header from fecr2s4ggau.qtlup and possible FERMI energies:<br>
<pre> ATOM 1: Fe: tot,s,p,PZ,PX+PY,d,DZ2,DXY,DX2Y2,DXZ+DYZ,f
ATOM 2: Cr: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM 3: S: tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
/home/saurabh/WIEN2k/fecr2s4ggau/fecr2s4ggau.scf: EF (TETRAH.M.)= 0.4336395010
/home/saurabh/WIEN2k/fecr2s4ggau/gga.scf: EF (TETRAH.M.)= 0.4317226275<br><br>### Figure configuration<br> 5.0 3.0 # paper offset of plot<br>10.0 15.0 # xsize,ysize [cm]<br> 1.0 4 # major ticks, minor ticks<br> 1.0 1 # character height, font switch<br> 1.1 2 4 # line width, line switch, color switch<br>### Data configuration <br>-14.0 8.0 2 # energy range, energy switch (1:Ry, 2:eV)<br>1 0.4336 # Fermi switch, Fermi-level (in Ry units)<br>1 999 # number of bands for heavier plotting 1,1<br>0 1 0.2 # jatom, jtype, size of heavier plotting <br><br><br>Fermi switch:<br> 0...no line<br> 1...solid line<br> 2...dashed line<br> 3...dotted line<br><br>Line switch: <br> 0...dots<span style="font-family:arial,sans-serif"><br></span> 1...lines<br> 2...lines and open circle<span style="font-family:arial,sans-serif"><br> </span> 3...lines and filled circles<span style="font-family:arial,sans-serif"><br><br></span>Color switch (re-define your colors in defins.f)<span style="font-family:arial,sans-serif"><br> </span>0...black<span style="font-family:arial,sans-serif"><br> </span>1...one-color plot <span style="font-family:arial,sans-serif"><br> </span>2...three-color plot <br> 3...multi-color plot <span style="font-family:arial,sans-serif"><br> </span>4...multi-color plot, one color for each irr. representations<br><br>Font switch:<span style="font-family:arial,sans-serif"><br></span> 0...no text<span style="font-family:arial,sans-serif"><br></span> 1...Times and Symbol<span style="font-family:arial,sans-serif"><br></span> 2...Times, Symbol, and Times-Italic<span style="font-family:arial,sans-serif"><br></span> 3...Helvetica, Symbol, and Helvetica-Italic<span style="font-family:arial,sans-serif"><br></span> 4...(include your own fonts in defins.f)<br><br></pre><pre>Also, the fermi level in scf files is as follows:<br></pre><br>Analysis of parameter:<br><p> :FER <br>
in fecr2s4ggau.scf
(showing last 50 / 1 lines)
</p>
<pre>--- FER -----------
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4312602195
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4489755053
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4551114771
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4590074438
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4497480616
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4540730620
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4650339392
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4562220956
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4430868924
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4418888865
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4418888865
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4448929029
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850<br>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4432347850
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4381252265
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4405614152
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4273995777
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4355275990
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4352041844
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4340355980
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4334836163
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4336395010<br><br></pre><pre>Sir, looking forward for your help to fix this problem.<br><br></pre><pre>With regards,<br></pre><pre>Saurabh Samant<br></pre><pre>Ph.D. candidate<br></pre><pre>NIT Raipur<br></pre><pre><br><br></pre>
<div class="gmail_extra"><div class="gmail_quote">On Tue, Apr 28, 2015 at 12:35 PM, Pavel Ondracka <span dir="ltr"><<a href="mailto:pavel.ondracka@email.cz" target="_blank">pavel.ondracka@email.cz</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class=""><div class="h5">On Mon, 2015-04-27 at 13:19 +0530, saurabh samant wrote:<br>
> Dear WIEN2k users,<br>
><br>
><br>
> I have done a spin-polarized GGA+SO+U calculation for an AB2S4<br>
> compound. The fermi level at the dosplot is at the top of valence band<br>
> but in the bandstructureplot the fermi level is at the middle of the<br>
> valence and conduction band. But as far as I know it should be at the<br>
> top of valence band. So,why is this discrepancy. Plz help to fix this<br>
> problem. I am also attaching dosplot and bandstructure plot for your<br>
> reference.<br>
><br>
><br>
><br>
> Thanking You,<br>
><br>
> Yours sincerely<br>
><br>
> Saurabh Samanta<br>
><br>
> Ph.D. candidate<br>
><br>
> NIT Raipur<br>
><br>
</div></div>Dear Saurabh,<br>
<br>
For spaghetti plot you need to insert correct Fermi energy (Ry) into the<br>
case.insp file manually, so I guess you just inserted the wrong value<br>
there. Check you scf files for :FER line.<br>
<br>
Best regards<br>
Pavel<br>
<br>
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