<div dir="ltr">Please be more specific. What is the number did you get?<div>I am not assuming you have 8 valence electrons. Check your scf or nscf output to see number of electrons.</div><div><br></div><div>DL</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 2, 2017 at 12:53 PM, Nga Do <span dir="ltr"><<a href="mailto:donga38@gmail.com" target="_blank">donga38@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Dear Duy Le,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I would like to check the values of the DOS file right or not, so I calculate the total valence electron. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I do a Integral from the Fermi level to minus infinite. Total valence electrons in ZnO are 8. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">But the obtained result is not equal 8. It is always larger than 8.</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">please give me some advices for this. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Best regards,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Nga<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 2, 2017 at 9:16 PM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com" target="_blank">ttduyle@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I don't see any problem with the plot. <div>That was the effect of broadening. Check keywords: nguass and degauss </div></div><div class="m_4884163324132012348HOEnZb"><div class="m_4884163324132012348h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 2, 2017 at 2:51 AM, Nga Do <span dir="ltr"><<a href="mailto:donga38@gmail.com" target="_blank">donga38@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Dear Manu,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I am using GGA in the scheme of Perdew-Burke-Ernzerhof and ultrasoft pseudopotential with the value for cut-off energy 40 Ry for all my calculations. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Dear Duy,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Here is the plot. Please take a look. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Best regards,</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Nga<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br><pre><br></pre></div></div><div class="m_4884163324132012348m_7858980280778133641HOEnZb"><div class="m_4884163324132012348m_7858980280778133641h5"><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Oct 2, 2017 at 2:47 AM, Duy Le <span dir="ltr"><<a href="mailto:ttduyle@gmail.com" target="_blank">ttduyle@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Please post a plot, instead of data file.<div>Thanks</div><span class="m_4884163324132012348m_7858980280778133641m_-8449294842089485452HOEnZb"><font color="#888888"><div><br></div><div>Duy Le</div><div>University of Central Florida</div></font></span></div><div class="gmail_extra"><br><div class="gmail_quote"><span>On Sun, Oct 1, 2017 at 1:09 AM, Nga Do <span dir="ltr"><<a href="mailto:donga38@gmail.com" target="_blank">donga38@gmail.com</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_4884163324132012348m_7858980280778133641m_-8449294842089485452h5"><div dir="ltr"><div style="font-family:tahoma,sans-serif;font-size:small" class="gmail_default"><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Dear QE users, <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I
am a new QE user and trying to calculate the electron concentration of pure ZnO and some
different kind of defects in same system from DOS file. But the problem
is I am not sure that the DOS file that I calculated is right. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Please give me some advices and suggestions !!!</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">These are my following steps to calculate DOS ( the attached files below)<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">1) scf calculation</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">2) none scf calculation</div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">3)
calculate DOS. When I plot the DOS I did shift the Fermi level (9.5021 eV) (I take
it from scf.out file ) to zero ( "F_zno_1.dos" file. ) . <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Mesh of k-points in scf calculation is 4x4x3. Firstly, I keep the same mesh of k-points for the n-scf calculation. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I set "occupations = 'fixed'" to find the gap first, and then set "occupations = 'tetrahedra' to the DOS step. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">But
when I checked the DOS file, I found that there were still states
between highest occupied ( 8.8056 eV) and lowest unoccupied level
(9.6268 eV). <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I plot the DOS and can see where is the gap, but why there are states in the gap ?! <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">I
timed double the mesh of k-points for n-scf calculation 8x8x6 and the
results did not change much. I think the gap from the Fermi level to the
bottom of Conduction band should not have any states in it. <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Please check my calculations and give me some advices about this issue!? <br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Here is the link to attached files, please take a look:<br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><a href="https://drive.google.com/open?id=0BwnHIyCcZ3jbb0c4eDBXZldOc1E" target="_blank">https://drive.google.com/open?<wbr>id=0BwnHIyCcZ3jbb0c4eDBXZldOc1<wbr>E</a></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif;font-size:small">Best regards, <br></div>Nga</div><span class="m_4884163324132012348m_7858980280778133641m_-8449294842089485452m_-8277224206071285119HOEnZb"><font color="#888888"><br>-- <br><div class="m_4884163324132012348m_7858980280778133641m_-8449294842089485452m_-8277224206071285119m_-3836931630995997463gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><span style="color:rgb(136,136,136);font-size:12.8px">Nga Do</span><span style="color:rgb(136,136,136);font-size:12.8px"><br></span></div><div><span style="color:rgb(136,136,136);font-size:12.8px">Ho Chi Minh City Institute of Physics<br></span></div><div><span style="color:rgb(136,136,136);font-size:12.8px">Third floor, Building 1, Mac Dinh Chi street, Ben Nghe Ward, District 1, Ho Chi Minh City, Vietnam</span><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">website: </span><a href="http://www.vast.ac.vn/" rel="noreferrer" style="color:rgb(17,85,204);font-size:12.8px" target="_blank">www.vast.ac.vn</a><br style="color:rgb(136,136,136);font-size:12.8px"><span style="color:rgb(136,136,136);font-size:12.8px">Mobile: <a href="tel:+84%2093%20867%2024%2014" value="+84938672414" target="_blank">+84 938 672 414</a></span><br style="color:rgb(136,136,136);font-size:12.8px"></div><div><div><br><div><br></div></div></div></div></div></div></div></div></div>
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