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<div class="moz-cite-prefix">Dear Jiqianq<br>
the answer to your question depends on which physical quantity
you want to calculate.<br>
Is the state you want to study spatially localized ? is it an
isolated (narrow band) in a band energy gap ? are you interested
in the shallow donor states formed by the holes at the bottom of
the conduction band of a doped semiconductor ? Or is your system a
metal ?<br>
clarifying to yourself what is the question you want to answer
will help you to figure out how to compute a physically meaningful
number. <br>
<br>
stefano<br>
<br>
On 19/09/2015 12:37, Jiqiang Li wrote:<br>
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<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>
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background-color: window;"><br>
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<div><span style="font-size: 10.5pt; line-height: 1.5;
background-color: window;">Jiqiang</span></div>
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<div><b>From:</b> <a moz-do-not-send="true"
href="mailto:paulatz@gmail.com">Lorenzo Paulatto</a></div>
<div><b>Date:</b> 2015-09-19 18:14</div>
<div><b>To:</b> <a moz-do-not-send="true"
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>
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