<div style='font-family:Arial; color:#000000; font-size:10px;'><font size="2">Hello,</font><div><font size="2"><br></font></div><div><font size="2">It's probably due to a FORTRAN writing format which is incompatible with the size of the real number (above 100?) that should be written. You can check this by comparing the format in the FORTRAN code (look in the corresponding *F90 file of PWSCF) and the value of the coefficient which should be stored somewhere in a file (perhaps in a *.F90 FORTRAN file as well).</font></div><div><br></div><div><br></div><div><font size="2">Pascal</font></div><div><font size="2"><br></font><br><div><div>mohammad moaddeli <mohammadmoaddeli@yahoo.com> wrote:<blockquote type="cite" cite="<1400499816.33874.YahooMailNeo@web140406.mail.bf1.yahoo.com>"><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14pt"><div style="" class="">Dear all users,</div><div style="" class=""><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">I set london=.true. in the PW input file and the output is:</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">==================================================<br style="" class=""></div><div class="yui_3_16_0_7_1400498042767_538" style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif;
background-color: transparent; font-style: normal;"><span style="font-size: 13px;">Program PWSCF v.5.0.2 (svn rev. 9656) starts on 19May2014 at 9:47:57 </span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><span style="font-size: 13px;"> This program is part of the open-source Quantum ESPRESSO suite<br style="" class=""> for quantum simulation of materials; please cite<br style="" class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br style="" class=""> URL http://www.quantum-espresso.org", <br style="" class=""> in publications or presentations arising from this work. More details at<br style="" class=""> http://www.quantum-espresso.org/quote.php<br style="" class=""><br style="" class=""> Parallel version (MPI), running on 8 processors<br style="" class=""> R & G space division: proc/nbgrp/npool/nimage = 8<br style="" class=""><br style="" class=""> Current dimensions of program PWSCF are:<br style="" class=""> Max number of different atomic species (ntypx) = 10<br style="" class=""> Max number of k-points (npk) = 40000<br style="" class=""> Max angular momentum in pseudopotentials (lmaxx) = 3<br style="" class=""> Waiting for input...<br style="" class=""> Reading input from standard input<br style="" class=""><br style="" class=""> -------------------------------------<br style="" class=""> Parameters for Dispersion Correction:<br style="" class=""> -------------------------------------<br style="" class=""> atom VdW radius C_6 <br style="" class=""><br style="" class=""> C 2.744 60.710<br style="" class=""> Au <a href="tel:+333349" target="_blank">3.349</a> <span style="color: rgb(205, 35, 44);"><span style="background-color: rgb(173, 215, 115);"><span><span>*******</span></span></span></span><br style="" class=""><br style="" class=""> Subspace diagonalization in iterative solution of the eigenvalue problem:<br style="" class=""> a serial algorithm will be used<br style="" class=""><br style="" class=""> Parallelization info<br style="" class=""> --------------------<br style="" class=""> sticks: dense smooth PW G-vecs: dense smooth PW<br style="" class=""> Min 287 287 85 27529 27529 4417<br style="" class=""> Max
288 288 86 27534 27534 4424<br style="" class=""> Sum 2297 2297 687 220247 220247 35371<br style="" class=""><br style="" class=""> bravais-lattice index = 8<br style="" class=""> lattice parameter (alat) = 4.6391 a.u.<br style="" class=""> unit-cell volume = 3112.5884 (a.u.)^3<br style="" class=""> number of atoms/cell = 13<br style="" class=""> number of atomic types = 2<br style="" class=""> number of electrons = 59.00<br style="" class=""> number of Kohn-Sham states= 36<br style="" class=""> kinetic-energy cutoff = 65.0000 Ry<br style="" class=""> charge density cutoff = 260.0000 Ry<br style="" class=""> convergence threshold
= 1.0E-08<br style="" class=""> mixing beta = <a href="tel:+333000" target="_blank">0.3000</a><br style="" class=""> number of iterations used = 8 plain mixing<br style="" class=""> Exchange-correlation = BLYP ( 1 3 1 3 0)<br style="" class=""> EXX-fraction = 0.00<br style="" class=""> nstep = 200</span><br style="" class=""></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">==================================================</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">I do not know why the value of C_6 parameter of Au is just a * symbol !!!!???</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Any help will be appreciated,</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">mm</div><div style="color: rgb(0, 0, 0); font-size: 18.6667px; font-family: HelveticaNeue,Helvetica Neue,Helvetica,Arial,Lucida Grande,sans-serif; background-color: transparent; font-style: normal;">Shahid Chamran University<br style="" class=""></div></div><pre style="font-size:13px;">_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre></blockquote></div><br><br><div><div style="font-family:Arial; color:#000000; font-size:10px;"><font size="2"><font size="1"></font><br>>-----------------<br>Pascal Boulet<br>Aix-Marseille University <br>MADIREL Laboratory<br>Avenue Normandie-Niemen
<br>13397 Marseille Cedex 20
<br>Email: pascal.boulet@univ-amu.fr
<br>Tel. +33 413 55 18 10
<br>Fax +33 413 55 18 50</font><br><br></div></div></div></div></div>