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<p>Hello Lucian,</p>
<p>it is not a bug, but an error message. it is telling you that the
two pseudopotentials need to be generated with very similar
parameters (same r_inner) in order for the virtual_v2 code to be
able to mash them together. At the beginning of each UPF file
there should be a copy of the input file used to generate them,
have a look if you can make sense of it, and tweak them to be
compatible. How to do it, depends on the specific pseudopotentials
and the code used to generate them, which you do not specify.</p>
<p>cheers<br>
</p>
<div class="moz-cite-prefix">On 28/10/2022 09:13, Lucian D. Filip
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:5677f1a0-8a9e-7b51-a5c2-54b0cc7fba3f@infim.ro">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<p>Hello all,</p>
<p><br>
</p>
<p>I have encountered a weird error with virtual_v2.x in QE v7.1</p>
<p>I get the following when I try to mix any two US pseuso
potentials:</p>
<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine Virtual (1):<br>
different rinner are not implemented (yet)<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
*** The MPI_Comm_f2c() function was called before MPI_INIT was
invoked.<br>
*** This is disallowed by the MPI standard.<br>
*** Your MPI job will now abort.<br>
[hidra:77620] Local abort before MPI_INIT completed completed
successfully, but am not able to aggregate error messages, and
not able to guarantee that all other processes were killed!</p>
<p>On this particular machine I have installed QE 7.1 a few
minutes ago with the linux gfortran distribution. On my cluster
I have QE v7.0 with interl fortran and I get the same thing. <br>
</p>
<p>I am trying to mix Ba and Sr but I get the same error for Ti
and Zr. The last two used to work in previous versions.</p>
<p>Anyone know what is going on?</p>
<p>Cheers<br>
</p>
<div class="moz-signature">-- <br>
<b>Dr. Lucian Dragos Filip</b><br>
National Institute of Materials Physics<br>
Atomistilor str. 405A, PO Box MG. 7<br>
Magurele, 077125<br>
Bucharest, Romania<br>
E-mail: <url><a class="moz-txt-link-abbreviated
moz-txt-link-freetext" href="mailto:lucian.filip@infim.ro"
moz-do-not-send="true">lucian.filip@infim.ro</a></url><br>
Website: <url><a class="moz-txt-link-freetext"
href="https://lucianfilip.wordpress.com/"
moz-do-not-send="true">https://lucianfilip.wordpress.com/</a></url><br>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
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