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<p>Hi Fabio </p>
<p><br>
</p>
<p>can you try to download the 6.3-backports version from here <br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e/tree/qe-6.3-backports">https://gitlab.com/QEF/q-e/tree/qe-6.3-backports</a> ? <br>
</p>
<p><br>
</p>
<p>or better you can download directly the development version
from gitlab or github. <br>
</p>
<p>Pietro<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 25/02/19 20:14, Fabio Costa wrote:<br>
</div>
<blockquote type="cite"
cite="mid:RO1PR80MB3660456258DA73D35F7A73BFF27A0@RO1PR80MB3660.lamprd80.prod.outlook.com">
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Thanks for the assistance Pietro</div>
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<br>
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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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<br>
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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" moz-do-not-send="true">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33969.html</a></div>
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<br>
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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>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<UPF version="2.0.1"><br>
</div>
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<br>
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I already tried to reinstall the whole QE, but nothing has
changed.</div>
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<br>
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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 14:46<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>
</div>
<div style="background-color:#FFFFFF">
<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="x_moz-cite-prefix">On 25/02/19 11:58, Fabio Costa
wrote:<br>
</div>
<blockquote type="cite">
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Thanks for the quick reply</div>
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<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
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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>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
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Type:NC SR (ONCVPSP v0.4)</div>
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XC: PBE</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
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Accuracy: standard</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Format: upf</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
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>
</div>
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Thank you all for the assistance</div>
<div style="font-family:Calibri,Helvetica,sans-serif;
font-size:12pt; color:rgb(0,0,0)">
Fábio Costa</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font
style="font-size:11pt" face="Calibri, sans-serif"
color="#000000"><b>De:</b> users
<a class="x_moz-txt-link-rfc2396E"
href="mailto:users-bounces@lists.quantum-espresso.org"
moz-do-not-send="true">
<users-bounces@lists.quantum-espresso.org></a> em
nome de Pietro Delugas <a class="x_moz-txt-link-rfc2396E"
href="mailto:pdelugas@sissa.it" moz-do-not-send="true">
<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"
moz-do-not-send="true">
users@lists.quantum-espresso.org</a><br>
<b>Assunto:</b> Re: [QE-users] The virtual.x problems</font>
<div> </div>
</div>
<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_x_moz-cite-prefix">On 24/02/19 23:41, Fabio
Costa wrote:<br>
</div>
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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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