<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Prof. Blaha and wien2k users,<br></div> I am doing a calculation with Wien2k_11.1 on BaIrO3 including SOC. <br></div> The structure of BaIrO3(C2/m, changed to B2/m according to the UG & mailinglist) is in the attachment, and I have a few questions about band and 2D Fermi Surface plotting:<br>
</div> 1. When I am trying to generate the case.klist_band using XCrysDen, it can't find the correct spacegroup and gives a pretty peculiar BZ, which is nothing like the BZ of No. 12 spacegroup(<a href="http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=12&fig=f2omc&from=b">http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=12&fig=f2omc&from=b</a>). So is it still plausible to see the 3D Fermi surface with XCrysDen?<br>
</div> 2. During the band plotting, I run the following commands:<br></div> x lapw1 -band -p (using the .klist_band file generated by hand and also attached) this works OK<br></div> x lapwso -band -p<br>
</div> It gives the errors like :<br> forrtl: severe (67): input statement requires too much data, unit 9, file /home/bwan/DATA/BaIrO3/9R/LDA+SO/./LDA+SO.vector_1<br></div> Anyone knows how to fix the problem?<br>
<div><div><div> 3. The structure is very large containing 30 atoms in the unit cell, so to plot 2D-Fermi surface, I generate a klist(along {001} plane in the BZ) only containing 121 points.So I am wondering if this could work with k-points like this?<br>
</div><div> Any suggestions will be appreciated.<br><br></div><div> Best regards.<br></div></div></div></div>