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<p>Hello <br>
</p>
<p>1) You can copy the input from the beginning of the UPF ,
download and compile ONCVPSP and generate the pseudos with the
atomic wavefunctions included. <br>
</p>
<p>2) Other thing maybe easier is to download the pseudos from
<a class="moz-txt-link-freetext" href="http://www.pseudo-dojo.org/">http://www.pseudo-dojo.org/</a>, they are ONCVPSP with the atomic
wavefunctions already included. <br>
</p>
<p>regards - Pietro <br>
</p>
<div class="moz-cite-prefix">On 24/10/19 18:44, Anibal Bezerra
wrote: <br>
</div>
<blockquote type="cite"
cite="mid:CACMD7g--M9ArcjRi6oQiEx5dxkC718GTPfzSuh+gzY8aitcdOg@mail.gmail.com">
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<div dir="ltr">
<div dir="auto">Dear QE experts,
<div dir="auto"><br>
</div>
<div dir="auto">We are trying to retrieve the PDoS from<span
class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)">
<font size="2">an Au/AG alloy with no success. The
projwfc.x routine returns:</font></span></div>
<div dir="auto"><br>
<span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"></span></div>
<div dir="auto"><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">Error
in routine do_projwfc (1):<br>
Cannot project on zero atomic wavefunctions</span></font></div>
<div dir="auto"><span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"><br>
</span></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">Searching
on QE forum we found the following message:</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">----<br>
</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">The
projection of the calculated Kohn-Sham orbitals can only
be done on the wave functions read from the pseudo
potential<br>
file(s). The message tells you that, probably, the UPF
files you’re using do not have a PP_PSWFC section, so
the variable natomwfc<br>
is set to 0 by the pw.x initialisation.<br>
<br>
<br>
The solution is either tell the code you used to
generate the pseudopotential files to write the atomic<br>
wave functions or to download the pseudopotential files
from <a
href="http://www.quantum-espresso.org/pseudopotentials/"
moz-do-not-send="true">http://www.quantum-espresso.org/pseudopotentials/</a><br>
or to use pslibrary.<br>
<br>
Giovanni</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">----</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)"><br>
</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">We
believe that could be the problem, however changing the
pseudopotential is not a possibility. We are also
working with the dielectric tensor via eps.x routine.
Such a program requires norm-conserving pseudopotentials
that we were no able to find ar <a
href="http://www.quantum-espresso.org/pseudopotentials/"
moz-do-not-send="true">http://www.quantum-espresso.org/pseudopotentials/</a>.
Therefore we used Optimized Norm Conserving Vanderbilt
PP (ONCVPSP) from <a
href="http://www.quantum-simulation.org/potentials/sg15_oncv/"
moz-do-not-send="true">http://www.quantum-simulation.org/potentials/sg15_oncv/</a>.</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)"><br>
</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">Is
there another way in order to retrieve the PDOS
information still using such norm-conserving PPs?</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)"><br>
</span></font></div>
<div><font size="2"><span class="gmail_default"
style="font-family:tahoma,sans-serif;color:rgb(0,0,0)">Thanks
in advance!<br>
</span></font></div>
<div><span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"><br>
</span></div>
<div dir="auto"><span class="gmail_default"
style="font-family:tahoma,sans-serif;font-size:large;color:rgb(0,0,0)"><br>
</span>
<div data-smartmail="gmail_signature" dir="auto">Dr. Anibal
Thiago Bezerra</div>
</div>
</div>
</div>
<br>
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