<div dir="ltr">Dear Stephan,<div><br></div><div>This error could be caused by the dyn files. Please confirm that all the dyn files at each q pint are generated by ph.x successfully.</div><div><br></div><div>Bests</div><div>Fang</div><div class="gmail_extra"><br><div class="gmail_quote">2015-09-09 18:23 GMT+08:00 Ludwig, Stephan <span dir="ltr"><<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u>
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<p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></span></p><blockquote style="border-left:2px solid #325fba;padding-left:5px;margin:0px 5px"><span style="font-family:tahoma,arial,helvetica,sans-serif;font-size:10pt">-----Original message-----<br><span><strong>From:</strong> Ludwig, Stephan <<a href="mailto:stephan.ludwig@pi1.physik.uni-stuttgart.de" target="_blank">stephan.ludwig@pi1.physik.uni-stuttgart.de</a>></span><br><span><strong>Sent:</strong> Thursday 13th August 2015 19:45</span><br><span><strong>To:</strong> Forum, PWSCF (<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>) <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>></span><br><span><strong>Subject:</strong> q2r no flfrc produced</span><br><br></span>
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<p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Hi,<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I try to compute phonon dispersion and DOS. ph.x seems to work fine.</span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">When I continue with the q2r routine with the following input:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">&input<br> fildyn='BaFe2As2_20K.dyn',<br> zasr='simple',<br> flfrc ='BaFe2As2_20K101010.fc'<br>/<br></span></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">q2r < <a href="http://q2r.in" target="_blank">q2r.in</a> > q2r.out<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">I receive the following q2r.out-file:<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br> Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5</span></p><p style="padding:0;margin:0">This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></p><p style="padding:0;margin:0">Parallel version (MPI), running on 1 processors</p><p style="padding:0;margin:0">reading grid info from file BaFe2As2_20K.dyn0<br> reading force constants from file BaFe2As2_20K.dyn1<br> Dielectric Tensor not found<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn2<br> nqs= 2<br> q= -0.25000000 0.24820112 0.10764911<br> q= 0.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn3<br> nqs= 1<br> q= 0.50000000 -0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn4<br> nqs= 2<br> q= 0.25000000 0.24820112 -0.10764911<br> q= -0.25000000 -0.24820112 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn5<br> nqs= 2<br> q= 0.00000000 0.49640224 0.00000000<br> q= 0.00000000 -0.49640224 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn6<br> nqs= 2<br> q= 0.75000000 -0.24820112 -0.32294733<br> q= -0.75000000 0.24820112 0.32294733<br> reading force constants from file BaFe2As2_20K.dyn7<br> nqs= 2<br> q= 0.50000000 0.00000000 -0.21529822<br> q= -0.50000000 0.00000000 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn8<br> nqs= 1<br> q= -0.50000000 -0.49640224 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn9<br> nqs= 2<br> q= -0.75000000 -0.24820112 0.32294733<br> q= 0.75000000 0.24820112 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn10<br> nqs= 1<br> q= 0.00000000 -0.99280447 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn11<br> nqs= 2<br> q= 0.25000000 -0.24820112 0.10764911<br> q= -0.25000000 0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn12<br> nqs= 2<br> q= 0.00000000 0.00000000 0.21529822<br> q= 0.00000000 0.00000000 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn13<br> nqs= 2<br> q= 0.75000000 -0.74460336 -0.10764911<br> q= -0.75000000 0.74460336 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn14<br> nqs= 2<br> q= 0.50000000 -0.49640224 0.00000000<br> q= -0.50000000 0.49640224 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn15<br> nqs= 2<br> q= 0.50000000 0.00000000 0.00000000<br> q= -0.50000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn16<br> nqs= 2<br> q= 0.25000000 0.24820112 0.10764911<br> q= -0.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn17<br> nqs= 2<br> q= 1.00000000 -0.49640224 -0.21529822<br> q= -1.00000000 0.49640224 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn18<br> nqs= 2<br> q= 0.75000000 -0.24820112 -0.10764911<br> q= -0.75000000 0.24820112 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn19<br> nqs= 2<br> q= -0.25000000 -0.74460336 0.32294733<br> q= 0.25000000 0.74460336 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn20<br> nqs= 2<br> q= -0.50000000 -0.49640224 0.43059643<br> q= 0.50000000 0.49640224 -0.43059643<br> reading force constants from file BaFe2As2_20K.dyn21<br> nqs= 2<br> q= 0.25000000 -1.24100559 0.10764911<br> q= -0.25000000 1.24100559 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn22<br> nqs= 2<br> q= 0.00000000 -0.99280447 0.21529822<br> q= 0.00000000 0.99280447 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn23<br> nqs= 2<br> q= 0.00000000 -0.49640224 0.21529822<br> q= 0.00000000 0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn24<br> nqs= 2<br> q= -0.25000000 -0.24820112 0.32294733<br> q= 0.25000000 0.24820112 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn25<br> nqs= 2<br> q= 0.50000000 -0.99280447 0.00000000<br> q= -0.50000000 0.99280447 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn26<br> nqs= 2<br> q= 0.25000000 -0.74460336 0.10764911<br> q= -0.25000000 0.74460336 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn27<br> nqs= 1<br> q= -0.50000000 0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn28<br> nqs= 2<br> q= -0.75000000 0.74460336 -0.10764911<br> q= 0.75000000 -0.74460336 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn29<br> nqs= 1<br> q= 0.00000000 0.00000000 -0.43059643<br> reading force constants from file BaFe2As2_20K.dyn30<br> nqs= 2<br> q= -0.25000000 0.74460336 -0.32294733<br> q= 0.25000000 -0.74460336 0.32294733<br> reading force constants from file BaFe2As2_20K.dyn31<br> nqs= 2<br> q= -0.50000000 0.99280447 -0.21529822<br> q= 0.50000000 -0.99280447 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn32<br> nqs= 2<br> q= 0.25000000 0.24820112 -0.53824554<br> q= -0.25000000 -0.24820112 0.53824554<br> reading force constants from file BaFe2As2_20K.dyn33<br> nqs= 2<br> q= 0.00000000 0.49640224 -0.43059643<br> q= 0.00000000 -0.49640224 0.43059643<br> reading force constants from file BaFe2As2_20K.dyn34<br> nqs= 1<br> q= -1.00000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn35<br> nqs= 2<br> q= -1.25000000 0.24820112 0.10764911<br> q= 1.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn36<br> nqs= 1<br> q= -0.50000000 -0.49640224 -0.21529822</p><p style="padding:0;margin:0">q-space grid ok, #points = 64</p><p style="padding:0;margin:0">fft-check success (sum of imaginary terms < 10^-12)</p><p style="padding:0;margin:0">Q2R : 0.09s CPU 0.09s WALL</p><p style="padding:0;margin:0"><br> This run was terminated on: 19:14: 5 13Aug2015</p><p style="padding:0;margin:0">=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=</p><p style="padding:0;margin:0"><span><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">This seems to end fine, but there is no flfrc-file produced.<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Can anybody help please?<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Thanks and Regards<br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif"><br></span></p><p style="padding:0;margin:0"><span style="font-size:10pt;font-family:tahoma,arial,helvetica,sans-serif">Stephan<br></span></p>
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