<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:12pt"><div><span>Dear All</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span>I am trying to study MoS2 monolayer using QE 5.0.2</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span>I performed band calculation.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span>Q.1. Now to calculate DOS, is it essential to use occupations = tetrahedra
instead occupations = smearing and smearing = gaussian as in scf</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span>What exactly the difference is !!!<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style: normal;"><span>Q.2. Is it always necessary to increase K points from 8 8 1 to 12 12 1 or even more, (What should be ideal) i used 8 8 1 for scf and 240 points along G-K-M-G for band calculation<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,Sans-Serif; background-color: transparent; font-style:
normal;"><span></span></div><div> </div><div>--------------------------------------------------------------------- <br><br><b><font color="#0000ff" size="4">Dr. Sohail Ahmad</font></b></div><div><font color="#0000ff">Assistant Professor</font></div><div><font color="#0000ff">Department of Physics</font></div><div><font color="#0000ff">Faculty of Science, P. O. Box - 9004</font></div><div><font color="#0000ff">King Khalid University</font></div><div><font color="#0000ff">Abha, Saudi Arabia</font></div><div><font color="#0000ff"></font> </div><div><font color="#0000ff">Contact: +966 (0) 556776986 (M)<br></font>--------------------------------------------------------------------<br></div></div></body></html>