<div dir="ltr"><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">Dear all,</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">I am trying to calculate all electron charge densities for Bader charge calculation. </div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">Since QE 5.1.1 (which I was using till now) does not have the all electron charge density </div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">option in it pp.x, I have switched to the latest version QE 5.4.0.</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">I could compile 5.4.0 without any errors using the ./configure , make all routine.</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">However, when I try to run the new compilation, it throws error:</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">(Input file <a href="http://cuvac.2.scf.in">cuvac.2.scf.in</a> is attached with the mail)<br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">-----------------------------------------------------------------------------------------------------------------------------------------------------------<br></div><div class="gmail_default" style=""><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">[vaibhav@dhrupad test]$ /opt/intel/mpi-rt/4.1.0/intel64/bin/mpiexec -np 16 /home/vaibhav/opt/QE/5.4.0/espresso-5.4.0/bin/pw.x -inp <a href="http://cuvac.2.scf.in">cuvac.2.scf.in</a> </font></div><div class="gmail_default" style=""><br></div><div class="gmail_default" style=""><br></div></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"> Program PWSCF v.5.4.0 starts on 7Jun2016 at 19:16:45 <br></div><div class="gmail_default" style=""><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> for quantum simulation of materials; please cite</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> in publications or presentations arising from this work. More details at</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Parallel version (MPI), running on 16 processors</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> R & G space division: proc/nbgrp/npool/nimage = 16</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Reading input from <a href="http://cuvac.2.scf.in">cuvac.2.scf.in</a></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">Warning: card &IONS ignored</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">Warning: card / ignored</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">Warning: card &CELL ignored</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">Warning: card / ignored</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Current dimensions of program PWSCF are:</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Max number of different atomic species (ntypx) = 10</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Max number of k-points (npk) = 40000</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Max angular momentum in pseudopotentials (lmaxx) = 3</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Presently no symmetry can be used with electric field</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> IMPORTANT: XC functional enforced from input :</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Exchange-correlation = VDW-DF ( 1 4 4 0 1 0)</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Any further DFT definition will be discarded</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Please, verify this is what you really want</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s) 1S renormalized</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Subspace diagonalization in iterative solution of the eigenvalue problem:</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> one sub-group per band group will be used</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> * 1 * 4 /= 4</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> * 2 * 4 /= 4</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">application called MPI_Abort(MPI_COMM_WORLD, 7) - process 12</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">application called MPI_Abort(MPI_COMM_WORLD, 7) - process 11</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif">application called MPI_Abort(MPI_COMM_WORLD, 7) - process 8</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> Error in routine fft_dlay_set (7):</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> inconsistent number of sticks</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"> stopping ...</font></div><div style="color:rgb(68,68,68);font-family:'comic sans ms',sans-serif;font-size:small">-----------------------------------------------------------------------------------------------------------------------------------------------------------</div></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">I run this same example with 5.1.1, and it runs smooth. (Rather, I chose the one that ran smooth with </div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">5.1.1).</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">Is it a mesh related problem? </div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><a href="http://www.democritos.it/pipermail/pw_forum/2005-January/001876.html">http://www.democritos.it/pipermail/pw_forum/2005-January/001876.html</a></font><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">I wonder why it works fine in 5.1.1 but not in 5.4.0.</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">I tried increasing the mesh values as nr1 = 144 , nr2 = 144 , nr3 = 288 </div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">in accordance with:</div><div class="gmail_default" style=""><font color="#444444" face="comic sans ms, sans-serif"><a href="http://www.democritos.it/pipermail/pw_forum/2011-April/020055.html">http://www.democritos.it/pipermail/pw_forum/2011-April/020055.html</a></font><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">but it did not help.</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">Any and all help would be greatly appreciated.<br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)">Thank you.</div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><br></div><div class="gmail_default" style="font-family:'comic sans ms',sans-serif;font-size:small;color:rgb(68,68,68)"><span style="font-family:arial,sans-serif;color:rgb(34,34,34)">-- </span><br></div></div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><p><span>Vaibhav V.</span> Kaware<br>c/o Dr. Kavita Joshi<br>CSIR-National Chemical Laboratory<br>Dr. Homi Bhabha Road<br>Pune 411 008<br><span>India<br></span></p></div></div></div></div></div></div></div></div>
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