<div dir="ltr"><div>Dear Prof. Blaha,<br><br></div>I have calculated Fermi surface by copying case.outputso file to case.output1up . However, I see a part of Fermi surface at Gamma point which shouldn't be there as per bandstructure. When I generate a dense k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I generate k-mesh through Wien2k command and do the rest by Xcrysden ?<br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Jyoti Krishna</div><div>Research Scholar<br></div><div>Department of Physics<br></div><div>Indian Institute of Technology Roorkee,</div><div>Roorkee,</div><div>Uttrakhand.<br><br></div></div></div></div></div></div>
<br><div class="gmail_quote">On Thu, Jun 23, 2016 at 12:43 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">What errors ???<br>
<br>
I just tried it and it works.<br>
<br>
For spin-pol. case You may have to copy case.outputso to case.output1up<div><div class="h5"><br>
<br>
On 06/22/2016 07:23 PM, Jyoti Krishna wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Hello Prof. Blaha ,<br>
<br>
Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration?<br>
<br>
As read from the previous archives, I had done Fermi surface plot for GGA+U+SO by first doing cp case.outputso case.output1 .<br>
But, its still showing erroneous results. Is there any other method?<br>
<br>
Thanks<br>
<br>
Jyoti Krishna<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Roorkee,<br>
Roorkee,<br>
Uttrakhand.<br>
<br>
<br>
<br></div></div>
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