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Thanks for the assistance Pietro</div>
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I understood the point of mixing elements with different valence electrons. But even when I try to mix together isoelectronic species (such as Si and C), the generated output file NewPseudo.UPF has no information.</div>
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At first I tried to use the virtual.x that comes within QE 6.3, and also tried with this updated version , after making a new virtual.x, based on these instructions:</div>
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<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html" id="LPlnk939696">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html</a></div>
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The outcome is always the same: the program ends with this fortran runtime error, and the output file comes with two lines of text:</div>
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<?xml version="1.0" encoding="UTF-8"?></div>
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<UPF version="2.0.1"><br>
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I already tried to reinstall the whole QE, but nothing has changed.</div>
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Fábio Costa</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de Pietro Delugas <pdelugas@sissa.it><br>
<b>Enviado:</b> segunda-feira, 25 de fevereiro de 2019 14:46<br>
<b>Para:</b> users@lists.quantum-espresso.org<br>
<b>Assunto:</b> Re: [QE-users] The virtual.x problems</font>
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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.
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</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.
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<p><font size="-1">Pietro <br>
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<p><font size="-1"><br>
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<p><font size="-1"> <br>
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<p><font size="-1"><br>
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<p><font size="-1">The problem is the </font><br>
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<div class="x_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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To perform this task, I downloaded the full table of PP from pseudo dojo, with the following settings:</div>
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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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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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Thank you all for the assistance</div>
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Fábio Costa</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> users
<a class="x_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="x_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="x_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>
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<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>
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<div class="x_x_moz-cite-prefix">On 24/02/19 23:41, Fabio Costa wrote:<br>
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<p class="x_x_MsoNormal"><span lang="EN-US">Hello everybody</span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_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_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_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_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_x_MsoNormal"><span lang="EN-US">At line 215 of file write_upf_v2.f90</span></p>
<p class="x_x_MsoNormal"><span lang="EN-US">Fortran runtime error: End of file</span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_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_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"><?xml version “1.0” encoding=”UTF-8”?></span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"><UPF version=”2.0.1”></span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_x_MsoNormal"><span lang="EN-US">Thank you all for any assistance</span></p>
<p class="x_x_MsoNormal"><span lang="EN-US"> </span></p>
<p class="x_x_MsoNormal"><span lang="EN-US">Cheers</span></p>
<p class="x_x_MsoNormal"><span lang="EN-US">Fábio Costa</span></p>
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