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<p>Hello Lucian,</p>
<p>ONCV is not part of quantum espresso. That said, if you want an
answer regarding an error message, you should at least tell us the
message or provide the input files that caused it.</p>
<p>Also note, that the input file used to generate a UPF files can
be found inside UPF file itself.</p>
<p>regards<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 21/01/2025 15:01, Lucian D. Filip
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:eeaa2cc7-3a72-4462-8972-604ff15ac587@infim.ro">Hello
all,
<br>
<br>
I have been hitting a wall for about 2 days now, trying to
generate a pseudo potential with the oncvpsp code that
pseudojo.org site is using. I have installed it on my system and
it appears to only work with a handfull of options but not with
the ones from the site.
<br>
<br>
<br>
More precisely I am trying to generate an LDA pseudo potential for
Oxygen in the upf format using iexc = -010012 which is (according
to the very poor documentation that comes with the program) a
combination between Perdew&Zunger (modified) (this is the 010
part) and Perdew&Wang (the 012 part of the iexc paramater).
When I run the program, I get an error that this option is not
supported. And this is just something that the author of the code
did not implement for the upf format not that is not possible.
<br>
<br>
It only works to generate psp8 pseudo potential files. But on the
pseudojo site one can download the upf version too.
<br>
<br>
<br>
So my questions are:
<br>
<br>
1) what software can I use to generate norm conserving upf pseudo
potentials?
<br>
<br>
2) is there another more updated version of this oncvpsp software?
<br>
<br>
3) if there is no alternative, is there a way to convert the psp8
to upf?
<br>
<br>
<br>
Cheers,
<br>
<br>
<br>
Lucian
<br>
<br>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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