<html><head><meta http-equiv="content-type" content="text/html; charset=UTF-8"><style>body { line-height: 1.5; }blockquote { margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em; }body { font-size: 10.5pt; font-family: 微软雅黑; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span>Dear <span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Lorenzo,</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> For example, for a supercell with 100 electrons, it will be of 99 electrons when the system is +1 charged. I consider the 50th band as the highest occupied band with half occupation.</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Jiqiang</span></div>
<div><br></div><hr style="width: 210px; height: 1px; display: none;" color="#b5c4df" size="1" align="left">
<div><span></span></div>
<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:paulatz@gmail.com">Lorenzo Paulatto</a></div><div><b>Date:</b> 2015-09-19 18:14</div><div><b>To:</b> <a href="mailto:q-e-developers@qe-forge.org">General discussion list for Quantum ESPRESSO developers</a></div><div><b>Subject:</b> Re: [Q-e-developers] smearing style</div></div></div><div><div>Dear Jiqiang,</div>
<div>the "highest occupied banda" are obviously defined only for insulators, i.e. </div>
<div>there is no such thing as a highest occupied bands when using a smearing, what </div>
<div>threshold do you use for occupied/non occupied? </div>
<div> </div>
<div>kind regards </div>
<div> </div>
<div>On Saturday, September 19, 2015 05:48:09 PM Jiqiang Li wrote:</div>
<div>> Dear developers,</div>
<div>> I want to use the wavefunctions of highest occupied bands in a</div>
<div>> charged system to evaluate some quantities, such as psi_i(r) ＊psi_j(r) .</div>
<div>> However, I found that the wavefunction sensitively depends on the degauss</div>
<div>> value. So, how to choose a suitable value for degauss when I want to</div>
<div>> obatain a physically meaningful quantity.</div>
<div> </div>
<div>> </div>
<div>> Best regards!</div>
<div>> Jiqiang Li</div>
<div>> </div>
<div>> </div>
<div>> </div>
<div> </div>
<div>-- </div>
<div>Lorenzo Paulatto - Paris</div>
<div> </div>
<div>_______________________________________________</div>
<div>Q-e-developers mailing list</div>
<div>Q-e-developers@qe-forge.org</div>
<div>http://qe-forge.org/mailman/listinfo/q-e-developers</div>
</div></blockquote>
</body></html>