<div dir="ltr">Dear users,<br>I am trying to use the “dist.x” tool, <span style="background-color:rgb(248,249,250);font-family:inherit;white-space:pre-wrap">but I am not being successful.</span> I made the input following the instructions that were in the header of the 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 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> Error in routine read_namelists (1):<br> bad line in namelist &control: "Se 0.000000 -0.003944 6.078112" (error could be in the previous line)<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>". <br><br>In addition, I found on the link: "<a href="https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html">https://www.quantum-espresso.org/Doc/pw_user_guide/node6.html</a>" the following description: "dist.x symbolic link to pw.x: reads input data for PWscf, calculates distances and angles between atoms in a cell, taking into account periodicity ". Therefore, I have doubts whether or not I am using the correct input.<br><br>If anyone can help me solve this problem, I would be grateful.<br>Thanks in advance.<br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="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"><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">
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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></div>