<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Dear Regina,</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Check the permissions to outdir and wfcdir as given in your input file.</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small">Claudio</div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;font-size:small"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 28, 2020 at 12:00 PM Regina Lelis de Sousa <<a href="mailto:rlsousa@mail.uft.edu.br">rlsousa@mail.uft.edu.br</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear Michel, thanks for your tips. I tried to run "dist.x" again using the input file pw.x, but the following error message is displayed:</div><div> "</div>...<br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br><br>mkdir fail: [2] No such file or directory<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine check_tempdir (1):<br> tmp_dir cannot be opened<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br>--------------------------------------------------------------------------<div>"<br><div><br></div><div>I wonder if you had a problem similar to this. I don't understand what's going on, because I'm running "dist.x" in a directory with permissions to read and write data.<br></div></div><div>Thanks in advance.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em seg., 27 de jul. de 2020 às 19:04, <<a href="mailto:michel@if.usp.br" target="_blank">michel@if.usp.br</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
Hi Regina,<br>
<br>
Dist.x can read the standard pw.x input. Just use the same input file <br>
you used in the pw.x calculation and it should work.<br>
<br>
Best regards,<br>
<br>
Michel Marcondes<br>
Postdoctoral Research Scientist<br>
Universidade de Sao Paulo<br>
Departamento de Fisica dos Materiais<br>
Instituto de Fisica<br>
Sao Paulo, SP<br>
<a href="http://lattes.cnpq.br/9541158390223884" rel="noreferrer" target="_blank">http://lattes.cnpq.br/9541158390223884</a><br>
<br>
Quoting Regina Lelis de Sousa <<a href="mailto:rlsousa@mail.uft.edu.br" target="_blank">rlsousa@mail.uft.edu.br</a>>:<br>
<br>
> Dear users,<br>
> I am trying to use the “dist.x” tool, but I am not being successful. I made<br>
> the input following the instructions that were in the header of the<br>
> pwtools/dist.f file:<br>
> "4 4 8.1373549243 0.0 4.64457064033418 0. 0. 0.<br>
> ATOMIC_POSITIONS {angstrom}<br>
> Cd 0.000000000 2.471758676 2.929708140<br>
> Se 0.000000000 -0.003943951 2.578112496<br>
> Cd 0.000000 2.471759 6.429708<br>
> Se 0.000000 -0.003944 6.078112"<br>
><br>
> The crystal is hexagonal and we have 4 atoms at the base. However, when I<br>
> run “dist.x”, I get the following error message:<br>
> " Parallel version (MPI), running on 1 processors<br>
><br>
> MPI processes distributed on 1 nodes<br>
> Waiting for input...<br>
> Reading input from standard input<br>
><br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine read_namelists (1):<br>
> bad line in namelist &control: "Se 0.000000 -0.003944<br>
> 6.078112" (error could be in the previous line)<br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> ".<br>
><br>
> In addition, I found on the link: "<br>
> <a href="https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html" rel="noreferrer" target="_blank">https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html</a>" the<br>
> following description: "dist.x symbolic link to pw.x: reads input data for<br>
> PWscf, calculates distances and angles between atoms in a cell, taking into<br>
> account periodicity ". Therefore, I have doubts whether or not I am using<br>
> the correct input.<br>
><br>
> If anyone can help me solve this problem, I would be grateful.<br>
> Thanks in advance.<br>
><br>
> --<br>
> Tenha uma ótima semana,<br>
><br>
> Atenciosamente,<br>
><br>
><br>
> *Dra. Regina Lélis de Sousa*<br>
><br>
> Professora do Curso de Licenciatura em Física e do MNPEF. Pesquisadora do L<br>
> ABMADE.<br>
> <<a href="http://www.uft.edu.br/yyyy" rel="noreferrer" target="_blank">http://www.uft.edu.br/yyyy</a>><br>
><br>
> <a href="http://www.uft.edu.br/" rel="noreferrer" target="_blank">www.uft.edu.br/</a> <<a href="http://www.uft.edu.br/yyyy" rel="noreferrer" target="_blank">http://www.uft.edu.br/yyyy</a>> | +55 63 3416-5683 | +55 63<br>
> 3416-5625<br>
> "Success is knowing that you have done your best and have exploited your<br>
> God-given or gene-given abilities to the next maximum extent. More than<br>
> this, no one can do...". (Alan Graham MacDiarmid).<br>
<br>
<br>
<br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">
<span style="font-family:verdana,sans-serif">Tenha uma ótima semana,<br><br>Atenciosamente,<br><br></span><br><span style="font-family:verdana,sans-serif">
</span><span></span><span></span><table width="576" cellspacing="0" cellpadding="7">
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<p style="margin-bottom:0in"><font face="Arial, serif"><font style="font-size:10pt" size="2"><b>Dra.
Regina Lélis de Sousa</b></font></font></p>
<p><font face="Arial, serif"><font style="font-size:10pt" size="2">Professora do Curso
de Licenciatura em Física e do MNPEF. Pesquisadora do L</font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">ABMADE.<a href="http://www.uft.edu.br/yyyy" target="_blank"><br></a></font></font></p><p><font face="Arial, serif"><font style="font-size:10pt" size="2"><a href="http://www.uft.edu.br/yyyy" target="_blank">www.uft.edu.br/</a>
| +55 63 </font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">3416</font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">-56</font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">83</font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">
| +55 63 </font></font><span><font face="Arial, serif"><font style="font-size:10pt" size="2">3416</font></font><font face="Arial, serif"><font style="font-size:10pt" size="2">-56</font></font></span><font face="Arial, serif"><font style="font-size:10pt" size="2">25</font></font></p>
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<span style="font-family:verdana,sans-serif">"Success is knowing that you have done your best and have exploited your God-given or gene-given abilities to the next maximum extent. More than this, no one can do...". (Alan Graham MacDiarmid).<br></span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><pre style="white-space:pre-wrap"><font size="2" face="georgia, serif"><b>Claudio A. Perottoni</b></font></pre><pre style="white-space:pre-wrap"><font size="2" style="font-family:georgia,serif">Universidade de Caxias do Sul
95070-560 Caxias do Sul - RS - Brazil</font><font face="georgia, serif">
</font><a href="http://www.researcherid.com/rid/B-8409-2008" style="color:rgb(17,85,204)" target="_blank"><font face="arial, helvetica, sans-serif">http://www.researcherid.com/rid/B-8409-2008</font></a></pre></div></div></div></div></div></div></div></div></div></div></div></div></div></div>