<div dir="ltr"><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Peram sreenivasa reddy</b> <span dir="ltr"><<a href="mailto:peramsreenivas@gmail.com">peramsreenivas@gmail.com</a>></span><br>Date: Thu, Nov 10, 2016 at 6:07 PM<br>Subject: Reg: Limit of maximum number of number of K points to plot Fermi surfaces for different structures<br>To: XCrySDen mailing list <<a href="mailto:xcrysden@democritos.it">xcrysden@democritos.it</a>>, <a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a><br><br><br><div dir="ltr"><div class="gmail_quote"><br><div dir="ltr"><div><div><div><div><div><div>Dear XCrySDen,<br><br></div>I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. <br><br></div>After this, i created a supercell which is 8 times larger than the initial one (which have 32 atoms). In this case, i used 10x10x10 k-mesh(overall 1000 points) to get Fermi surface (which gave 516 k points). But i am getting errors while generating Fermi surfaces. If i do the same calculations with lesser k points it is not giving any errors, but my Fermi surfaces are not smooth. Please suggest me how to overcome this problem.<br><br></div>Is there any maximum limit of k-points usage for different structures?<br></div>If i want to run with high k-points what i have to do?. Means is there any file to edit the limit values and re-install the XCrySDen software. <br><br></div>Please suggest a solution.<br><br></div>Thanking you.<span class="HOEnZb"><font color="#888888"><span class="m_1635898277816839076HOEnZb"><font color="#888888"><br clear="all"></font></span></font></span></div><span class="HOEnZb"><font color="#888888">
</font></span></div><span class="HOEnZb"></span><br clear="all"></div></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><i>P.V.SREENIVASA REDDY</i><br><i>Research Scholar<br>Department of Physics </i><br><div><i>Indian Institute of Technology</i></div><div><i>Hyderabad</i></div></div>
</div>