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<p><font size="-1">Hi Fabio <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1">Pseudos from pseudo-dojo are perfect, they are
norm-conserving and they are in upf format.</font></p>
<p><font size="-1"> You have to keep in mind that VCA has sense for
isovalent atoms e. g C with Si. Ga. and In. <br>
</font></p>
<p><font size="-1"> Also pseudos would better be built with the
same number of projectors. <br>
</font></p>
<p><font size="-1">Mixing pseudos with a different number of valence
electrons like B and Si is most likely not going to work.</font></p>
<p><font size="-1"> I checked B with Si though, and disappointingly
the program produces an upf file. I think that it would be
useful at least to print out a very evident warning about the
usability of such file. <br>
</font></p>
<p><font size="-1">Pietro <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1"> <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1">The problem is the </font><br>
</p>
<div class="moz-cite-prefix">On 25/02/19 11:58, Fabio Costa wrote:<br>
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Thanks for the quick reply</div>
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<br>
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To perform this task, I downloaded the full table of PP from
pseudo dojo, with the following settings:</div>
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<br>
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Type:NC SR (ONCVPSP v0.4)</div>
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XC: PBE</div>
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Accuracy: standard</div>
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Format: upf</div>
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<br>
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My attempts so far were to mix B-C and Si-Al, both unsuccessful.
Maybe my mistake is in the choice of these PP files, and if so,
where can I get the adequate ones to work with the virtual.x?</div>
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<br>
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Thank you all for the assistance</div>
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Fábio Costa</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt"
face="Calibri, sans-serif" color="#000000"><b>De:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> em nome de
Pietro Delugas <a class="moz-txt-link-rfc2396E" href="mailto:pdelugas@sissa.it"><pdelugas@sissa.it></a><br>
<b>Enviado:</b> segunda-feira, 25 de fevereiro de 2019 09:05<br>
<b>Para:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Assunto:</b> Re: [QE-users] The virtual.x problems</font>
<div> </div>
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<div style="background-color:#FFFFFF">
<p><font size="-1">Hi Fabio <br>
</font></p>
<p><font size="-1">I just tried current version with Al-Ga Ga-In
Al-In C-Si Si-Ge P-As, which are more or less all of pairs
which come to my mind where virtual can be used, and apart
from Al-Ga where it doesn't work because Ga pseudo has
usually d semicores every seems to work fine. <br>
</font></p>
<p><font size="-1">Please le me have the 2 pseudos you are
trying to mix. <br>
</font></p>
<p><font size="-1">Pietro<br>
</font></p>
<div class="x_moz-cite-prefix">On 24/02/19 23:41, Fabio Costa
wrote:<br>
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<p class="x_MsoNormal"><span lang="EN-US">Hello everybody</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Sorry for
reopening this post, but Im currently struggling to work
with this virtual.x tool.</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">I’m working with
QE v.6.3, and tried to do the task with both the updated
and original version of virtual.x. After inputting the
PP to mix together, the program generates the output
file, but ends with the message:</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">At line 215 of
file write_upf_v2.f90</span></p>
<p class="x_MsoNormal"><span lang="EN-US">Fortran runtime
error: End of file</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Also, when I open
the output PP, NewPseudo.UPF, it contains the following
text:</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US"><?xml version
“1.0” encoding=”UTF-8”?></span></p>
<p class="x_MsoNormal"><span lang="EN-US"><UPF
version=”2.0.1”></span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Thank you all for
any assistance</span></p>
<p class="x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_MsoNormal"><span lang="EN-US">Cheers</span></p>
<p class="x_MsoNormal"><span lang="EN-US">Fábio Costa</span></p>
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