<html><body><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 3.349 <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 = 0.3000<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></body></html>