<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Thank you Paolo for your kind response. <br>
</p>
<p><span class="VIiyi" lang="en"><span class="JLqJ4b ChMk0b"
data-language-for-alternatives="en"
data-language-to-translate-into="pl" data-phrase-index="0"><span>It
is much more logical to me now.</span></span><br>
</span></p>
<p>Konrad<br>
<span class="VIiyi" lang="en"></span></p>
<br>
<div class="moz-cite-prefix">W dniu 10.03.2021 o 17:24, Paolo
Giannozzi pisze:<br>
</div>
<blockquote type="cite"
cite="mid:CAPMgbCuzVCeyvub80ZwX0Chpwrc-K2o0bsbuP1Onj0P6BRQzPw@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">On Wed, Mar 10, 2021 at 1:42 PM Konrad Gruszka
via users <<a
href="mailto:users@lists.quantum-espresso.org"
moz-do-not-send="true">users@lists.quantum-espresso.org</a>>
wrote:<br>
</div>
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><br>
Until now, I was quite sure, that if I incorrectly choose
occupations to <br>
'fixed', QE will show me known "System is metallic, smearing
is needed" <br>
error and then interrupt my calculation. </blockquote>
<div><br>
</div>
<div>There are two different errors in the code:</div>
<div>- "the system is metallic, specify occupations"</div>
<div>
<div>- "charge is wrong: smearing is needed"</div>
</div>
<div><br>
</div>
<div>the first one always occurs if you have an odd number of
electrons with fixed occupations; otherwise, if you use
fixed occupancies for a metal, during self-consistency the
second error is often, but not always, encountered.<br>
</div>
<div><br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">Now, after I made my
calculation with occupations='fixed', I got:<br>
<br>
"highest occupied, lowest unoccupied level (ev): 4.8994
3.9581"<br>
<br>
which I interpret as metal, yet no "smearing needed" error
occur.<br>
</blockquote>
<div><br>
</div>
<div>it is (it means that the lowest N+1-th state is lower in
energy than the highest N-th state, where N=Z/2) and may
occasionally happen with no error<br>
</div>
<div><br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
In addition, in the XML files made after SCF/NSCF
calculations show <br>
totally different FERMI/HOMO/LUMO close to about
0.177eV/0.18/0.145.<br>
</blockquote>
<div><br>
</div>
<div>energies in the xml data file are in atomic (Hartree)
units, not in eV.<br>
</div>
<div><br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">Is there no more "system
is metallic" message? </blockquote>
<div><br>
</div>
<div>both errors are still there and AFAIK they work (or do
not work) as usual<br>
</div>
<div><br>
</div>
<div>Paolo<br>
</div>
<div> </div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<br>
Konrad Gruszka<br>
<br>
<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a
href="http://www.max-centre.eu" rel="noreferrer"
target="_blank" moz-do-not-send="true">www.max-centre.eu</a>)<br>
users mailing list <a
href="mailto:users@lists.quantum-espresso.org"
target="_blank" moz-do-not-send="true">users@lists.quantum-espresso.org</a><br>
<a
href="https://lists.quantum-espresso.org/mailman/listinfo/users"
rel="noreferrer" target="_blank" moz-do-not-send="true">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</body>
</html>